Kieron Burke

Distinguished Professor, UC Irvine

Biography

Kieron Burke is a Distinguished Professor in the Department of Chemistry at the University of California, Irvine. He received his B.A. in Theoretical Physics from Trinity College Dublin in June 1985 and his Ph.D. in Solid-State Physics from the University of California, Santa Barbara, in August 1989, under the guidance of Nobel Laureate Walter Kohn. Burke has held various academic positions, including Professor of Chemistry and Physics at UCI since 2006, and previously served at Rutgers University in different capacities.

Burke's research primarily involves the development of density functional theory (DFT), a crucial tool for electronic structure calculations in physics and chemistry. He has contributed significantly to the understanding and advancement of DFT, authoring over 230 papers with substantial citation impact. His work in machine learning applications to DFT was recognized as a breakthrough by C&EN News in 2018. He has been honored as a Fellow of the American Association for the Advancement of Science and the American Physical Society, and is a member of the International Academy of Quantum Molecular Sciences.

In addition to his research, Burke is actively involved in teaching and mentoring at UCI, offering courses in chemistry and physics while supervising graduate students and postdoctoral researchers. He also participates in professional service, serving as a guest editor and on editorial boards for journals like the Journal of Chemical Physics. Burke has organized and participated in numerous workshops and conferences, fostering collaboration and innovation within the scientific community.

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Degrees

B.A. in Theoretical Physics, Trinity College Dublin, 1985
Ph.D. in Solid-State Physics, University of California, Santa Barbara, 1989

Distinctions

Distinguished Lecturer, Institute of Mathematical Sciences, NUS Singapore, 2019
Benjamin Meeker Award, U. Bristol, 2019
Machine learning work among Breakthroughs of the Year, C&EN news, 2018
Fellow of American Association for Advancement of Science, 2017
Elected member of International Academy of Quantum Molecular Sciences, 2017
Bourke award of the British Royal Society of Chemistry, 2017
Fellow of British Royal Society of Chemistry, 2017
PBE paper recognized as most cited Physical Review Letter ever, 2016
Baker Symposium Lecturer, Cornell University, 2016
PBE paper named 16th most cited ever by Nature, 2015

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Areas of Expertise

Density Functional Theory
Quantum Chemistry
Electronic Structure
Machine Learning in Chemistry
Time-Dependent Density Functional Theory
Physics of Materials
Molecular Electronics
Semiclassical Approximations
Transport Through Molecules
Density-Corrected Density Functional Theory

Recent Publications

Thais R. Scott, John Kozlowski, Steven Crisostomo, Aurora Pribram-Jones, Kieron Burke, “Exact Conditions for Ensemble Density Functional Theory”, Phys. Rev. B, vol. 109, pp. 195120, 2024.
Redd, Jeremy J., Cancio, Antonio C., Argaman, Nathan, Burke, Kieron, “Investigations of the exchange energy of neutral atoms in the large-Z limit”, The Journal of Chemical Physics, vol. 160, pp. 044101, 2024.
Steven Crisostomo, E.K.U Gross, Kieron Burke, “Exchange-correlation from Green's functions”, Phys. Rev. Lett., vol. 133, pp. 086401, 2024.
Minhyeok Lee, Byeongjae Kim, Mingyu Sim, Mihira Sogal, Youngsam Kim, Hayoung Yu, Kieron Burke, Eunji Sim, “Correcting dispersion with density-corrected DFT”, Journal of Chemical Theory and Computation, vol. 20, pp. 7155-7167, 2024.
Pavel Okun, Antonio C. Cancio, Kieron Burke, “Orbital-free functional with sub-milliHartree errors for slabs”, Phys. Rev. B, vol. 109, pp. 195156, 2024.
Burke, Kieron, Sun, Jianwei, Yang, Weitao, “Perdew Festschrift editorial”, The Journal of Chemical Physics, vol. 160, pp. 240401, 2024.
Youngsam Kim, Mingyu Sim, Minhyeok Lee, Sehun Kim, Suhwan Song, Kieron Burke, Eunji Sim, “Extending Density-Corrected Density Functional Theory to Large Molecular Systems”, Submitted, 2024.
Jianmin Sun, Weitao Yang, “Special issue in honor of J Perdew on 80 th birthday”, J Chem Phys, vol. 160, 2024.
Suhwan Song, Stefan Vuckovic, Youngsam Kim, Hayoung Yu, Eunji Sim, Kieron Burke, “Extending density functional theory with near chemical accuracy beyond pure water”, Nature Communications, vol. 14, pp. 799, 2023.
Ryan Pederson, Kieron Burke, “The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory”, The Journal of Chemical Physics, vol. 159, pp. 214113, 2023.
Okun P., Burke K., “SEMICLASSICS: THE HIDDEN THEORY BEHIND THE SUCCESS OF DFT”, Lecture Notes Series, Institute for Mathematical Sciences, vol. 41, pp. 179-249, 2023.
Hayoung Yu, Suhwan Song, Seungsoo Nam, Kieron Burke, Eunji Sim, “DC-DFT for Open Shells: How to Deal with Spin Contamination”, The Journal of Physical Chemistry Letters, vol. 14, pp. 9230-9237, 2023.
Pavel Okun, Kieron Burke, “Semiclassics: The hidden theory behind the success of DFT”, Density Functionals for Many-Particle Systems: Mathematical Theory and Physical Applications of Effective Equations, World Scientific Publishing Company, pp. 179–249, 2023.
Steven Crisostomo, Ryan Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, Kieron Burke, “Seven Useful Questions in Density Functional Theory”, Letters in Mathematical Physics, vol. 113, pp. 42, 2023.
John Kozlowski, Dennis Perchak, Kieron Burke, “Generalized Gradient Approximation Made Thermal”, submitted, 2023.
Kulik H.J., Hammerschmidt T., Schmidt J., Botti S., Marques M.A.L., Boley M., Scheffler M., Todorović M., Rinke P., Oses C., Smolyanyuk A., Curtarolo S., Tkatchenko A., Bartók A.P., Manzhos S., Ihara M., Carrington T., Behler J., Isayev O., Veit M., Grisafi A., Nigam J., Ceriotti M., Schütt K.T., Westermayr J., Gastegger M., Maurer R.J., Kalita B., Burke K., Nagai R., Akashi R., Sugino O., Hermann J., Noé F., Pilati S., Draxl C., Kuban M., Rigamonti S., Scheidgen M., Esters M., Hicks D., Toher C., Balachandran P.V., Tamblyn I., Whitelam S., Bellinger C., Ghiringhelli L.M., “Roadmap on Machine learning in electronic structure”, Electronic Structure, vol. 4, 2022.
Eunji Sim, Suhwan Song, Stefan Vuckovic, Kieron Burke, “Improving Results by Improving Densities: Density-Corrected Density Functional Theory”, Journal of the American Chemical Society, vol. 144, pp. 6625-6639, 2022.
Ryan Pederson, Bhupalee Kalita, Kieron Burke, “Machine learning and density functional theory”, Nature Reviews Physics, 2022.
Suhwan Song, Stefan Vuckovic, Eunji Sim, Kieron Burke, “Density-Corrected DFT Explained: Questions and Answers”, Journal of Chemical Theory and Computation, vol. 18, pp. 817-827, 2022.
Bhupalee Kalita, Ryan Pederson, Jielun Chen, Li Li, Kieron Burke, “How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?”, The Journal of Physical Chemistry Letters, vol. 13, pp. 2540-2547, 2022.
Kieron Burke, “Lieb’s most useful contribution to density functional theory?”, The Physics and Mathematics of Elliott Lieb, EMS Press, pp. 131–142, 2022.
Nathan Argaman, Jeremy Redd, Antonio C. Cancio, Kieron Burke, “Leading correction to the local density approximation for exchange in large-Z atoms”, Phys. Rev. Lett., vol. 129, pp. 153001, 2022.
Ryan Pederson, Jielun Chen, Steven R. White, Kieron Burke, “Conditional probability density functional theory”, Phys. Rev. B, vol. 105, pp. 245138, 2022.
Steven Crisostomo, Mel Levy, Kieron Burke, “Can the Hartree-Fock kinetic energy exceed the exact kinetic energy?”, The Journal of Chemical Physics, vol. 157, pp. 154106, 2022.
Dennis Perchak, Ryan J. McCarty, Kieron Burke, “Correlation energy of the uniform gas determined by ground state conditional probability density functional theory”, Phys. Rev. B, vol. 105, pp. 165143, 2022.
Pavel Okun, Kieron Burke, “Asymptotics of eigenvalue sums when some turning points are complex”, Journal of Physics A: Mathematical and Theoretical, vol. 55, pp. 394003, 2022.
Bhupalee Kalita, Kieron Burke, “Using Machine Learning to Find New Density Functionals”, Roadmap on Machine Learning in Electronic Structure, vol. 4, pp. 56-59, 2022.
Li Li, Stephan Hoyer, Ryan Pederson, Ruoxi Sun, Ekin D. Cubuk, Patrick Riley, Kieron Burke, “Kohn-Sham Equations as Regularizer: Building Prior Knowledge into Machine-Learned Physics”, Phys. Rev. Lett., vol. 126, pp. 036401, 2021.
Bhupalee Kalita, Li Li, Ryan J. McCarty, Kieron Burke, “Learning to Approximate Density Functionals”, Accounts of Chemical Research, vol. 54, pp. 818-826, 2021.
Suhwan Song, Stefan Vuckovic, Eunji Sim, Kieron Burke, “Density Sensitivity of Empirical Functionals”, The Journal of Physical Chemistry Letters, vol. 12, pp. 800-807, 2021.
Seungsoo Nam, Eunbyol Cho, Eunji Sim, Kieron Burke, “Explaining and Fixing DFT Failures for Torsional Barriers”, The Journal of Physical Chemistry Letters, vol. 12, pp. 2796-2804, 2021.
Pavel Okun, Kieron Burke, “Uncommonly accurate energies for the general quartic oscillator”, International Journal of Quantum Chemistry, vol. 121, pp. e26554, 2021.
Aaron D. Kaplan, Stewart J. Clark, Kieron Burke, John P. Perdew, “Calculation and interpretation of classical turning surfaces in solids”, npj Computational Materials, vol. 7, pp. 2057-3960, 2021.
Okun P., Burke K., “Response to comment”, International Journal of Quantum Chemistry, vol. 121, 2021.
Li L., Baker T.E., White S.R., Burke K., “Erratum: Pure density functional for strong correlation and the thermodynamic limit from machine learning (Physical Review B (2016) 94 (245129) DOI: 10.1103/PhysRevB.94.245129)”, Physical Review B, vol. 103, 2021.
Savin D.A., Subotnik J.E., Burke K., Goldfield E.M., Newton M.D., Stanton J.F., “Bob Cave Memorial”, Journal of Physical Chemistry A, 2021.
Kieron Burke, John Kozlowski, “Lies My Teacher Told Me About Density Functional Theory: Seeing Through Them with the Hubbard Dimer”, Simulating Correlations with Computers, Forschungszentrum Jülich GmbH Institute for Advanced Simulation, pp. 65–96, 2021.
Mihail Bogojeski, Leslie Vogt-Maranto, Mark E. Tuckerman, Klaus-Robert Müller, Kieron Burke, “Quantum chemical accuracy from density functional approximations via machine learning”, Nature Communications, vol. 11, pp. 5223, 2020.
O. Anatole von Lilienfeld, Kieron Burke, “Retrospective on a decade of machine learning for chemical discovery”, Nature Communications, vol. 11, pp. 4895, 2020.
Stefan Vuckovic, Kieron Burke, “Quantifying and Understanding Errors in Molecular Geometries”, The Journal of Physical Chemistry Letters, vol. 11, pp. 9957-9964, 2020.
Seungsoo Nam, Suhwan Song, Eunji Sim, Kieron Burke, “Measuring Density-Driven Errors Using Kohn–Sham Inversion”, Journal of Chemical Theory and Computation, vol. 16, pp. 5014-5023, 2020.
M V Berry, Kieron Burke, “Exact and approximate energy sums in potential wells”, Journal of Physics A: Mathematical and Theoretical, vol. 53, pp. 095203, 2020.
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai, Kamal Wagle, Shah Tanvir ur Rahman Chowdhury, Pradeep Bhetwal, Jie Yu, Hong Tang, Kieron Burke, Mel Levy, John P. Perdew, “Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory”, The Journal of Chemical Physics, vol. 153, pp. 074114, 2020.
Ryan J. McCarty, Dennis Perchak, Ryan Pederson, Robert Evans, Yiheng Qiu, Steven R. White, Kieron Burke, “Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities”, Phys. Rev. Lett., vol. 125, pp. 266401, 2020.
Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi, Kieron Burke, “MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory”, Journal of Chemical Theory and Computation, vol. 16, pp. 4141-4149, 2020.
Kieron Burke, “Leading corrections to the local density approximation of the kinetic energy in one dimension”, J. Chem. Phys., vol. 152, pp. 081102, 2020.
Kieron Burke, “Deriving approximate functionals with asymptotics”, Faraday Discuss., vol. 224, pp. 98-125, 2020.
Francisca Sagredo, Kieron Burke, “Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System”, Journal of Chemical Theory and Computation, vol. 16, pp. 7225-7231, 2020.
Brandenburg J.G., Burke K., Fromager E., Gatti M., Giarrusso S., Gidopoulos N.I., Gori-Giorgi P., Gowland D., Helgaker T., Hodgson M.J.P., Lacombe L., Levi G., Loos P.F., Maitra N.T., Maurina Morais E., Mehta N., Monti F., Mulay M.R., Pernal K., Reining L., Romaniello P., Ryder M.R., Savin A., Sirbu D., Teale A.M., Thom A.J.W., Truhlar D.G., Wetherell J., Yang W., “New approaches to study excited states in density functional theory: General discussion”, Faraday Discussions, vol. 224, pp. 483-508, 2020.
Brandenburg J.G., Burke K., Civalleri B., Cole D.J., Csányi G., David G., Gidopoulos N.I., Gowland D., Helgaker T., Herbst M.F., Hourahine B., Irons T.J.P., Jacob C.R., Loos P.F., Mehta N., Mulay M.R., Neugebauer J., Pernal K., Pribram-Jones A., Romaniello P., Ryder M.R., Savin A., Sirbu D., Skylaris C.K., Truhlar D.G., Wetherell J., Yang W., “Challenges for large scale simulation: General discussion”, Faraday Discussions, vol. 224, pp. 309-332, 2020.
Brandenburg J.G., Burke K., Cancio A., Erhard J., Fromager E., Ghosal A., Gidopoulos N., Gori-Giorgi P., Helgaker T., Hourahine B., Jacob C.R., Kooi D., Maitra N., Mulay M.R., Pernal K., Pribram-Jones A., Reining L., Romaniello P., Ryder M.R., Savin A., Skylaris C.K., Teale A.M., Tozer D., Truhlar D.G., Yang W., “New density-functional approximations and beyond: General discussion”, Faraday Discussions, vol. 224, pp. 166-200, 2020.
Kim Y., Song S., Sim E., Burke K., “Erratum: Halogen and chalcogen binding dominated by density-driven errors (The Journal of Physical Chemistry Letters (2019) 10:2 (295-301) DOI: 10.1021/acs.jpclett.8b03745)”, Journal of Physical Chemistry Letters, vol. 11, pp. 8017, 2020.
Stefan Vuckovic, John Kozlowski, Kieron Burke, Suhwan Song, Eunji Sim, “Density functional analysis: The theory of density-corrected DFT”, J. Chem. Theory Comput., vol. 15, pp. 6636-6646, 2019.
Kim, Yeil, Song, Suhwan, Sim, Eunji, Burke, Kieron, “Halogen and Chalcogen Binding Dominated by Density-Driven Errors”, The Journal of Physical Chemistry Letters, vol. 10, pp. 295–301, 2019.
Michael V Berry, Kieron Burke, “Semiclassical quantization of truncated potentials”, Eur. J. Phys., vol. 40, pp. 065403, 2019.
Suhwan Song, Min-Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen, Kieron Burke, “Benchmarks and reliable DFT results for spin-crossover complexes”, Journal of Chemical Theory and Computation, vol. 14, pp. 2304-2311, 2018.
Eunji Sim, Suhwan Song, Kieron Burke, “Quantifying Density Errors in DFT”, J. Phys. Chem. Lett, vol. 9, pp. 6385-6392, 2018.
Matthias Rupp, O. Anatole von Lilienfeld, Kieron Burke, “Editorial: Special Topic on Data-enabled Theoretical Chemistry”, Journal of Chemical Physics, 2018.
Jacob Hollingsworth, Li Li, Thomas E. Baker, Kieron Burke, “Can exact conditions improve machine-learned density functionals?”, The Journal of Chemical Physics, vol. 148, pp. 241743, 2018.
Antonio Cancio, Guo P. Chen, Brandon T. Krull, Kieron Burke, “Fitting a round peg into a round hole: asympotically correcting the generalized gradient approximation for correlation”, The Journal of Chemical Physics, vol. 149, 2018.
Diego J. Carrascal, Jaime Ferrer, Neepa Maitra, Kieron Burke, “Linear response time-dependent density functional theory of the Hubbard dimer”, The European Physical Journal B, vol. 91, pp. 142, 2018.
Francisca Sagredo, Kieron Burke, “Accurate double excitations from ensemble density functional calculations”, Journal of Chemical Physics, vol. 149, pp. 134103, 2018.
Ribeiro, Raphael F., Burke, Kieron, “Deriving uniform semiclassical approximations for one-dimensional fermionic systems”, The Journal of Chemical Physics, vol. 148, pp. 194103, 2018.
Baker, Thomas E., Burke, Kieron, White, Steven R., “Accurate correlation energies in one-dimensional systems from small system-adapted basis functions”, Phys. Rev. B, vol. 97, pp. 085139, 2018.
Justin C. Smith, Kieron Burke, “Thermal stitching: Extending the reach of quantum fermion solvers”, Physical Review B, vol. 98, 2018.
Justin C Smith, Francisca Sagredo, Kieron Burke, “Warming Up Density Functional Theory”, Frontiers of Quantum Chemistry, Springer, Singapore, 2018.
Li L., Burke K., “Recent Developments in Density Functional Approximations”, Springer, Cham, 2018.
Mihail Bogojeski, Felix Brockherde, Leslie Vogt-Maranto, Li Li, Mark E. Tuckerman, Kieron Burke, Klaus- Robert Müller, “Efficient prediction of 3D electron densities using machine learning”, Advances in neural information processing systems, 2018. Presented at Workshop on machine learning for molecules and materials,
M. Rupp, Lillienfeld, “Special Topic Data-enabled chemistry”, J Chem Phys, vol. 148, 2018.
Perdew, John P., Yang, Weitao, Burke, Kieron, Yang, Zenghui, Gross, Eberhard K. U., Scheffler, Matthias, Scuseria, Gustavo E., Henderson, Thomas M., Zhang, Igor Ying, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, Görling, Andreas, “Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory”, Proceedings of the National Academy of Sciences, vol. 114, pp. 2801-2806, 2017.
Wasserman, Adam, Nafziger, Jonathan, Jiang, Kaili, Kim, Min-Cheol, Sim, Eunji, Burke, Kieron, “The Importance of being Inconsistent”, Annual Review of Physical Chemistry, vol. 68, pp. 555-581, 2017.
Yang, Zeng-hui, Pribram-Jones, Aurora, Burke, Kieron, Ullrich, Carsten A., “Direct extraction of excitation energies from ensemble density-functional theory”, Phys. Rev. Lett., vol. 119, pp. 033003, 2017.
Ribeiro, R., Burke, K., “Leading corrections to local approximations II : The case with turning points”, Phys. Rev. B, vol. 95, pp. 115115, 2017.
Li Li, Thomas E. Baker, Steven R. White, Kieron Burke, “Pure density functional for strong correlation and the thermodynamic limit from machine learning”, Phys. Rev. B, vol. 94, pp. 245129, 2016.
Aurora Pribram-Jones, Paul E. Grabowski, Kieron Burke, “Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem”, Phys. Rev. Lett., vol. 116, pp. 233001, 2016.
K. Burke, J. C. Smith, P. E. Grabowski, A. Pribram-Jones, “Exact conditions on the temperature dependence of density functionals”, Phys. Rev. B, vol. 93, pp. 195132, 2016.
Burke K., Cancio A., Gould T., Pittalis S., “Locality of correlation in density functional theory”, Journal of Chemical Physics, vol. 145, 2016.
J. C. Smith, A. Pribram-Jones, K. Burke, “Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation”, Phys. Rev. B, vol. 93, pp. 245131, 2016.
Aurora Pribram-Jones, Kieron Burke, “Connection formula for thermal density functional theory”, Phys. Rev. B, vol. 93, pp. 205140, 2016.
Yang Yang, Kieron Burke, Weitao Yang, “Accurate atomic quantum defects from particle-particle random phase approximation”, Molecular Physics, vol. 114, pp. 1189-1198, 2016.
Baker T., Stoudenmire E., Wagner L., Burke K., White S., “Erratum: One-dimensional mimicking of electronic structure: The case for exponentials (Physical Review B - Condensed Matter and Materials Physics (2015) 91 (235141)DOI: 10.1103/PhysRevB.91.235141)”, Physical Review B, vol. 93, 2016.
Aurora Pribram-Jones, David A. Gross, Kieron Burke, “DFT: A Theory Full of Holes?”, Annual Review of Physical Chemistry, vol. 66, pp. 283-304, 2015.
D. Carrascal, J. Ferrer, J. C. Smith, K. Burke, “The Hubbard Dimer: A density functional case study of a many-body problem”, Journal of Physics: Condensed Matter, vol. 27, pp. 393001, 2015.
Kevin Vu, John Snyder, Li Li, Matthias Rupp, Brandon F. Chen, Tarek Khelif, Klaus-Robert Müller, Kieron Burke, “Understanding Kernel Ridge Regression: Common behaviors from simple functions to density functionals”, International Journal of Quantum Chemistry, vol. 115, pp. 1115-1128, 2015.
Min-Cheol Kim, Hansol Park, Suyeon Son, Eunji Sim, Kieron Burke, “Improved DFT Potential Energy Surfaces via Improved Densities”, J. Phys. Chem. Lett., vol. 6, pp. 3802-3807, 2015.
Thomas E. Baker, E. Miles Stoudenmire, Lucas O. Wagner, Kieron Burke, Steven R. White, “One Dimensional Mimicking of Electronic Structure: The Case for Exponentials”, Phys. Rev. B, vol. 91, pp. 235141, 2015.
Raphael Ribeiro, Donghyung Lee, Attila Cangi, Peter Elliott, Kieron Burke, “Corrections to Thomas-Fermi Densities at Turning Points and Beyond”, Phys. Rev. Lett., vol. 114, pp. 050401, 2015.
John C. Snyder, Matthias Rupp, Klaus-Robert Müller, Kieron Burke, “Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives”, International Journal of Quantum Chemistry, vol. 115, pp. 1102-1114, 2015.
Elliott P., Cangi A., Pittalis S., Gross E., Burke K., “Almost exact exchange at almost no computational cost in electronic structure”, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 92, 2015.
Zhen-Fei Liu, Kieron Burke, “Density functional description of Coulomb blockade: Adiabatic versus dynamic exchange correlation”, Phys. Rev. B, vol. 91, pp. 245158, 2015.
Grabowski P.E., Burke K., “Quantum critical benchmark for electronic structure theory”, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 91, 2015.
Sim E., Kim M., Burke K., “Dissociation curves of diatomic molecules: A DC-DFT study”, AIP Conference Proceedings, vol. 1702, 2015.
Paul E. Grabowski, Kieron Burke, “Quantum critical benchmark for density functional theory”, Phys. Rev. A, vol. 91, pp. 032501, 2015.
Peter Elliot, Attila Cangi, Stefano Pittalis, E.K.U. Gross, Kieron Burke, “Almost Exact Exchange At Almost No Cost”, Phys. Rev. A, vol. 92, pp. 022513, 2015.
Li Li, John C. Snyder, Isabelle M. Pelaschier, Jessica Huang, Uma-Naresh Niranjan, Paul Duncan, Matthias Rupp, Klaus-Robert Müller, Kieron Burke, “Understanding the Physics in Machine-learned Density Functionals”, 2014.
Min-Cheol Kim, Eunji Sim, Kieron Burke, “Ions in solution: Density corrected density functional theory (DC-DFT)”, The Journal of Chemical Physics, vol. 140, pp. 18A528, 2014.
Aurora Pribram-Jones, Stefano Pittalis, E.K.U. Gross, Kieron Burke, “Thermal Density Functional Theory in Context”, Frontiers and Challenges in Warm Dense Matter. Lecture Notes in Computational Science and Engineering, vol 96, Springer, Cham, 2014.
Zeng-hui Yang, John R. Trail, Aurora Pribram-Jones, Kieron Burke, Richard J. Needs, Carsten A. Ullrich, “Exact and approximate Kohn-Sham potentials in ensemble density-functional theory”, Phys. Rev. A, vol. 90, pp. 042501, 2014.
Aurora Pribram-Jones, Zeng-hui Yang, John R. Trail, Kieron Burke, Richard J. Needs, Carsten A. Ullrich, “Excitations and benchmark ensemble density functional theory for two electrons”, The Journal of Chemical Physics, vol. 140, 2014.
Lucas O. Wagner, Thomas E. Baker, E. M. Stoudenmire, Kieron Burke, Steven R. White, “Kohn-Sham calculations with the exact functional”, Phys. Rev. B, vol. 90, pp. 045109, 2014.
David V. Feinblum, John Kennison, Kieron Burke, “Communication: Testing and using the Lewin-Lieb bounds in density functional theory”, The Journal of Chemical Physics, vol. 141, 2014.
Peter Elliott, Daniel Jensen, Adam Wasserman, Kieron Burke, “Comment on “Application of partition density-functional theory to one-dimensional models””, Phys. Rev. A, vol. 89, pp. 026501, 2014.
Wagner L., Stoudenmire E., Burke K., White S., “Erratum: Guaranteed convergence of the Kohn-Sham equations (Physical Review Letters (2013) 111 (093003))”, Physical Review Letters, vol. 112, 2014.
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun, Kieron Burke, “Gedanken densities and exact constraints in density functional theory”, The Journal of Chemical Physics, vol. 140, 2014.
Kieron Burke, Antonio Cancio, Tim Gould, Stefano Pittalis, “Atomic correlation energies and the generalized gradient approximation”, 2014.
Min-Cheol Kim, Eunji Sim, Kieron Burke, “Understanding and reducing errors in density functional calculations”, Phys. Rev. Lett., vol. 111, pp. 073003, 2013.
K. Burke, L. Wagner, “DFT in a nutshell”, Int. J. Quant. Chem., vol. 113, pp. 96-101, 2013.
John C. Snyder, Matthias Rupp, Katja Hansen, Leo Blooston, Klaus-Robert Müller, Kieron Burke, “Orbital-free Bond Breaking via Machine Learning”, J. Chem. Phys., vol. 139, pp. 224104, 2013.
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke, Steven R. White, “Guaranteed convergence of the Kohn-Sham equations”, Phys. Rev. Lett., vol. 111, pp. 093003, 2013.
Attila Cangi, E. K. U. Gross, Kieron Burke, “Potential functionals versus density functionals”, Phys. Rev. A, vol. 88, pp. 062505, 2013.
John C. Snyder, Sebastian Mika, Kieron Burke, Klaus-Robert Müller, “Kernels, Pre-Images and Optimization”, Empirical Inference, Springer, Berlin, Heidelberg, 2013.
Zeng-hui Yang, Kieron Burke, “Non-existence of Taylor expansion in time due to cusps”, Phys. Rev. A, vol. 88, pp. 042514, 2013.
Burke K., Wagner L.O., “Erratum: DFT in a nutshell (International Journal of Quantum Chemistry (2013) 113 (96-101))”, International Journal of Quantum Chemistry, vol. 113, pp. 1601, 2013.
J. P. Bergfield, Z.- F. Liu, K. Burke, C. A. Stafford, “Bethe Ansatz approach to the Kondo effect within density-functional theory”, Phys. Rev. Lett., vol. 108, pp. 066801, 2012.
L. O. Wagner, E. M. Stoudenmire, K. Burke, S. R. White, “Reference electronic structure calculations in one dimension”, Phys. Chem. Chem. Phys., vol. 14, pp. 8581-8590, 2012.
Z. - F. Liu, J. P. Bergfield, K. Burke, C. A. Stafford, “Accuracy of density functionals for molecular electronics: the Anderson junction”, Phys. Rev. B, vol. 85, pp. 155117, 2012.
Z-hui. Yang, N. T. Maitra, K. Burke, “The effect of cusps in time-dependent quantum mechanics”, Phys. Rev. Lett., vol. 108, pp. 063003, 2012.
M.-C. Kim, E. Sim, K. Burke, “Communication: Avoiding unbound anions in density functional calculations”, J. Chem. Phys., vol. 134, pp. 171103, 2011.
S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, E. K. U. Gross, “Exact conditions in finite temperature density functional theory”, Phys. Rev. Lett., vol. 107, 2011.
E.M. Stoudenmire, L. O. Wagner, S. R. White, Kieron Burke, “One-Dimensional Continuum Electronic Structure with the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory”, Phys. Rev. Lett., vol. 109, pp. 056402, 2011.
A. Cangi, D. Lee, P. Elliott, K. Burke, E.K.U. Gross, “Electronic structure via potential functional approximations”, Phys. Rev. Lett., vol. 106, pp. 236404, 2011.
P. Elliott, K. Burke, M. H. Cohen, A. Wasserman, “Partition density functional theory”, Phys. Rev. A, vol. 82, pp. 024501, 2010.
D. Lee, F. Furche, K. Burke, “Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory”, J. Phys. Chem. Lett., vol. 1, pp. 2124–2129, 2010.
Lucian A. Constantin, John C. Snyder, John P. Perdew, Kieron Burke, “Ionization potentials in the limit of large atomic number”, Chem. Phys., vol. 133, pp. 241103, 2010.
A. Cangi, D. Lee, P. Elliott, K. Burke, “Leading corrections to local approximations”, Phys. Rev. B, vol. 81, no. 23, pp. 235128, 2010.
D. Lee, K. Burke, “Finding electron affinities with approximate density functionals”, Mol. Phys., vol. 108, pp. 2687, 2010.
Van Faassen M., Burke K., “Erratum: Time-dependent density functional theory of high excitations: To infinity, and beyond (Physical Chemistry Chemical Physics (2009) 11 (4437-4450) DOI: 10.1039/b901402k)”, Physical Chemistry Chemical Physics, vol. 12, pp. 15135, 2010.
N. T. Maitra, T. N. Todorov, C. Woodward, K. Burke, “Density-potential mapping in time-dependent density-functional theory”, Phys. Rev. A, vol. 81, no. 4, pp. 042525, 2010.
Lucas Wagner, Zenghui Yang, Kieron Burke, “Exact conditions and their relevance in TDDFT”, Fundamentals of Time-Dependent Density Functional Theory, Springer, pp. 101-122, 2010.
Perdew J.P., Ruzsinszky A., Csonka G.I., Vydrov O.A., Scuseria G.E., Constantin L.A., Zhou X., Burke K., “Erratum: Restoring the density-gradient expansion for exchange in solids and surfaces (Physical Review Letters (2008) 100 (136406))”, Physical Review Letters, vol. 102, 2009.
P. Elliott, K. Burke, “Non-empirical 'derivation' of B88 exchange functional”, Can. J. Chem., vol. 87, pp. 1485, 2009.
D. Lee, L. A. Constantin, J. P. Perdew, K. Burke, “Condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density”, J. Chem. Phys., vol. 130, pp. 034107, 2009.
P. Elliott, M. H. Cohen, A. Wasserman, K. Burke, “Density functional partition theory with fractional occupations”, J. Chem. Theory Comput., vol. 5, pp. 827, 2009.
M. van Faassen, K. Burke, “Time-dependent density functional theory of high excitations: To infinity, and beyond”, Phys. Chem. Chem. Phys., vol. 11, pp. 4437, 2009.
Z.-F. Liu, K. Burke, “Adiabatic connection in the low-density limit”, Phys. Rev. A, vol. 79, pp. 064503, 2009.
Z.-F. Liu, K. Burke, “Adiabatic connection for strictly-correlated electrons”, J. Chem. Phys., vol. 131, pp. 124124, 2009.
M. H. Cohen, A. Wasserman, R. Car, K. Burke, “Charge Transfer in Partition Theory”, J. Phys. Chem. A, vol. 113, pp. 2183, 2009.
Z.-H. Yang, M. van Faassen, K. Burke, “Must Kohn-Sham oscillator strengths be accurate at threshold?”, J. Chem. Phys., vol. 131, pp. 114308, 2009.
P. Elliott, F. Furche, K. Burke, “Excited states from time-dependent density functional theory”, Reviews in Computational Chemistry, Wiley, Hoboken, NJ, pp. 91-165, 2009.
D. Rappoport, N. R. M. Crawford, F. Furche, K. Burke, “Which functional should I choose?”, Computational Inorganic and Bioinorganic Chemistry, Wiley, John & Sons, Inc., 2009.
P. Elliott, K. Burke, “Potential scaling in density functional theory”, 2009.
Gustavos Scuseria, “Special Issue of J. Chem. Theory Comput. in Honor of John P. Perdew for His 65th Birthday”, J. Chem. Theory Comput., vol. 5, pp. 675, 2009.
M. Koentopp, C. Chang, K. Burke, R. Car, “Density functional calculations of nanoscale conductance”, J. Phys.: Condens. Matter, vol. 20, pp. 083203, 2008.
P. Elliott, D. Lee, A. Cangi, K. Burke, “Semiclassical Origins of Density Functionals”, Phys. Rev. Lett., vol. 100, pp. 256406, 2008.
Pemmaraju C.D., Sanvito S., Burke K., “Polarizability of molecular chains: A self-interaction correction approach”, Physical Review B - Condensed Matter and Materials Physics, vol. 77, 2008.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke, “Perdew et al. Reply”, Phys. Rev. Lett., vol. 101, pp. 239702, 2008.
N.T. Maitra, R. van Leeuwen, K. Burke, “Comment on "Critique of the foundations of time-dependent density functional theory"”, Phys. Rev. A., vol. 78, pp. 056501, 2008.
J. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, “Generalized gradient approximation for solids and their surfaces”, Phys. Rev. Lett., vol. 100, pp. 136406, 2008.
C.D. Pemmaraju, S. Sanvito, K. Burke, “Polarizability of molecular chains: does one need exact exchange?”, Phys. Rev. B, vol. 77, pp. 121204(R), 2008.
M. van Faassen, A. Wasserman, E. Engel, F. Zhang, K. Burke, “Time-dependent Density Functional calculation of e-H scattering”, Phys. Rev. Lett., vol. 99, pp. 043005, 2007.
M.H. Cohen, A. Wasserman, K. Burke, “Partition theory: A very simple illustration”, J. Phys. Chem. A, vol. 111, pp. 12447, 2007.
N.T. Maitra, K. Burke, “Comment on "Analysis of Floquet formulation of time-dependent density-functional theory"”, Chem. Phys. Lett., vol. 441, pp. 167, 2007.
H. Wende, A. Scherz, C. Sorg, K. Baberschke, E.K.U. Gross, H. Appel, K. Burke, J. Minár, H. Ebert, A.L. Ankudinov, J.J. Rehr, “XMCD analysis beyond standard procedures”, X-ray Absorption Fine Structure - XAFS13, AIP, pp. 78, 2007.
F. Evers, K. Burke, “Pride, Prejudice, and Penury of ab initio transport calculations for single molecules”, Nano and Molecular Electronics Handbook, CRC Press, pp. 24-1, 2007.
M. Koentopp, K. Burke, F. Evers, “Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula”, Phys. Rev. B rapid comm., vol. 73, pp. 121403, 2006.
J.P. Perdew, L.A. Constantin, E. Sagvolden, K. Burke, “Relevance of the slowly-varying electron gas to atoms, molecules, and solids”, Phys. Rev. Lett., vol. 97, pp. 223002, 2006.
Gross E., Burke K., “Basics”, Lecture Notes in Physics, vol. 706, pp. 1-13, 2006.
R. Gebauer, K. Burke, R. Car, “Kohn-Sham master equation approach to transport through single molecules”, Lect. Notes Phys., vol. 706, pp. 463, 2006.
M. van Faassen, K. Burke, “The quantum defect: the true measure of time-dependent density-functional results for atoms”, J. Chem. Phys., vol. 124, pp. 094102, 2006.
M. van Faassen, K. Burke, “A new challenge for time-dependent density-functional theory”, Chem. Phys. Lett., vol. 431, pp. 410, 2006.
K. Burke, “Exact conditions in TDDFT”, Lect. Notes Phys., vol. 706, pp. 181, 2006.
A. Wasserman, K. Burke, “Scattering amplitudes from TDDFT”, Lect. Notes Phys., vol. 706, pp. 493, 2006.
E.K.U. Gross, K. Burke, “Basics of TDDFT”, Lect. Notes Phys., vol. 706, pp. 1, 2006.
M. Marques, C.A. Ullrich, F. Noguiera, A. Rubio, K. Burke, E.K.U. Gross, “Time-dependent density functional theory”, Springer, Heidelberg, 2006.
C. Toher, A. Filippetti, S. Sanvito, K. Burke, “Self-interaction errors in density functional calculations of electronic transport”, Phys. Rev. Lett., vol. 95, pp. 146402, 2005.
M. Fuchs, Y.-M. Niquet, X. Gonze, K. Burke, “Describing static correlation in bond dissociation by Kohn-Sham density functional theory”, J. Chem. Phys., vol. 122, pp. 094116, 2005.
K. Burke, Roberto Car, Ralph Gebauer, “Density Functional Theory of the Electrical Conductivity of Molecular Devices”, Phys. Rev. Lett., vol. 94, pp. 146803, 2005.
F. Furche, K. Burke, “Time-dependent density functional theory in quantum chemistry”, Annual Reports in Computational Chemistry, vol. 1, pp. 19-30, 2005.
A. Wasserman, K. Burke, “Rydberg transition frequencies from the Local Density Approximation”, Phys. Rev. Lett., vol. 95, pp. 163006, 2005.
H. Appel, E.K.U. Gross, K. Burke, “Double-Pole Approximation in Time-Dependent Density Functional Theory”, Int. J. Quantum Chem., vol. 106, pp. 2840, 2005.
A. Scherz, E.K.U. Gross, H. Appel, C. Sorg, K. Baberschke, H. Wende, K. Burke, “Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals”, Phys. Rev. Lett., vol. 95, pp. 253006, 2005.
A. Wasserman, N.T. Maitra, K. Burke, “Continuum states from Time-dependent Density Functional Theory”, J. Chem. Phys., vol. 122, pp. 144103, 2005.
M. Dion, K. Burke, “Coordinate scaling in time-dependent current density functional theory”, Phys. Rev. A, vol. 72, pp. 020502, 2005.
T. K. Whittingham, K. Burke, “Relations between coordinate- and potential-scaling in the high density limit”, J. Chem. Phys., vol. 122, pp. 134108, 2005.
Burke K., Car R., Gebauer R., “Erratum: Density functional theory of the electrical conductivity of molecular devices (Physical Review Letters (2005) 94 (146803))”, Physical Review Letters, vol. 94, 2005.
Magyar R., Burke K., “Erratum: Density-functional theory in one dimension for contact-interacting fermions (Physical Review A (2004) 70 (032508))”, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 72, 2005.
N.T. Maitra, F. Zhang, R.J. Cave, K. Burke, “Double excitations in time-dependent density functional theory linear response”, J. Chem. Phys., vol. 120, pp. 5932, 2004.
R.J. Cave, F. Zhang, N.T. Maitra, K. Burke, “A Dressed TDDFT Treatment of the 2 1 A_g States of Butadiene and Hexatriene”, Chem. Phys. Lett., vol. 389, pp. 39, 2004.
R. Gaudoin, K. Burke, “Lack of Hohenberg-Kohn theorem for excited states”, Phys. Rev. Lett., vol. 93, pp. 173001, 2004.
C.A. Ullrich, K. Burke, “Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation”, J. Chem. Phys., vol. 121, pp. 28, 2004.
R.J. Magyar, K. Burke, “Density functional theory in one-dimension for contact-interacting fermions”, Phys. Rev. A, vol. 70, pp. 032508, 2004.
F. Zhang, K. Burke, “Adiabatic connection for near degenerate excited states”, Phys. Rev. A, vol. 69, pp. 052510, 2004.
E.V. Tsiper, K. Burke, “Rules for minimal atomic multipole expansion of molecular fields”, J. Chem. Phys., vol. 120, pp. 1153, 2004.
H. Appel, E.K.U. Gross, K. Burke, “Excitations in time-dependent density-functional theory”, Phys. Rev. Lett., vol. 90, pp. 043005, 2003.
N.T. Maitra, I. Souza, K. Burke, “Current-density functional theory of the response of solids”, Phys. Rev. B., vol. 68, pp. 045019, 2003.
A. Wasserman, N.T. Maitra, K. Burke, “Accurate Rydberg Excitations from Local Density Approximation”, Phys. Rev. Lett., vol. 91, pp. 263001, 2003.
E. Sim, J. Larkin, K. Burke, C.W. Bock, “Testing the kinetic energy functional: Kinetic energy density as a density functional”, J. Chem. Phys., vol. 118, pp. 8140, 2003.
Fuchs M., Burke K., Niquet Y.M., Gonze X., Aryasetiawan F., Miyake T., Terakura K., “Comment on "Total energy method from many-body formulation" (multiple letters)”, Physical Review Letters, vol. 90, 2003.
D. Kim, K. Burke, “Design of a grating-based thin-film filter for broadband spectropolarimetry”, Applied Optics, vol. 42, pp. 6321, 2003.
R.J. Magyar, W. Terilla, K. Burke, “Accurate adiabatic connection curve beyond the physical interaction strength”, J. Chem. Phys., vol. 119, pp. 696, 2003.
M. Fuchs, K. Burke, Y.M. Niquet, X. Gonze, “Comment on 'Total energy method from many-body formulation'”, Phys. Rev. Lett., vol. 90, pp. 189701, 2003.
N.T. Maitra, A. Wasserman, K. Burke, “What is time-dependent density functional theory? Successes and Challenges”, Electron Correlations and Materials Properties 2, Kluwer/Plenum, pp. 285, 2003.
N.T. Maitra, K. Burke, C. Woodward, “Memory in time-dependent density functional theory”, Phys. Rev. Letts., vol. 89, pp. 023002, 2002.
R.J. Cave, K. Burke, E.W. Castner Jr., “A Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120”, J. Phys. Chem. A, vol. 106, pp. 9294, 2002.
P. Hessler, N.T. Maitra, K. Burke, “Correlation in time-dependent density functional theory”, J. Chem. Phys., vol. 117, pp. 72, 2002.
N.T. Maitra, K. Burke, “On the Floquet formulation of time-dependent density functional theory”, Chem. Phys. Letts., vol. 359, pp. 237, 2002.
T. Andersson, F. Althoff, P. Linde, S. Andersson, K. Burke, “Probing a cold surface with slow heavy-atom scattering: Experimental results and theoretical calculations”, Phys. Rev. B, vol. 65, pp. 045409, 2002.
Magyar R., Whittingham T., Burke K., “Scaling the spin densities separately in density-functional theory”, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 66, 2002.
R.J. Magyar, T.K. Whittingham, K. Burke, “Scaling the spin densities separately in density functional theory”, Phys Rev A, pp. 022105, 2002.
K. Burke, M. Petersilka, E.K.U. Gross, “A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory”, Recent Advances in Density Functional Methods, Vol III., World Scientific Press, pp. 67-79, 2002.
S. Hirata, S. Ivanov, I. Grabowski, R. Bartlett, K. Burke, J.D. Talman, “Can optimized effective potentials be determined uniquely?”, J. Chem. Phys., vol. 115, pp. 1635, 2001.
N.T. Maitra, K. Burke, “Demonstration of initial-state dependence in time-dependent density-functional theory”, Phys. Rev. A, vol. 63, pp. 042501, 2001.
Maitra N.T., Burke K., “Demonstration of initial-state dependence in time-dependent density-functional theory”, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 63, pp. 1-7, 2001.
Maitra N., Burke K., “Erratum: Demonstration of initial-state dependence in time-dependent density-functional theory (Phys. Rev. A (2001) 63 (042501))”, Physical Review A. Atomic, Molecular, and Optical Physics, vol. 64, 2001.
J. Katriel, F. Zahariev, K. Burke, “Symmetry and degeneracy in density functional theory”, Int. J. Quantum Chem., vol. 85, pp. 432, 2001.
N.T. Maitra, K. Burke, H. Appel, E.K.U. Gross, R. van Leeuwen, “Ten topical questions in time-dependent density functional theory”, Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr, World Scientific, pp. 1186-1225, 2001.
M. Petersilka, E.K.U. Gross, K. Burke, “Excitation energies from time-dependent density functional theory using exact and approximate functionals”, Int. J. Quantum Chem., vol. 80, pp. 534, 2000.
D. Frydel, W.H. Terilla, K. Burke, “Adiabatic connection from accurate wavefunction calculations”, J. Chem. Phys., vol. 112, pp. 5292, 2000.
M.H. Cohen, D. Frydel, K. Burke, E. Engel, “Total energy density as an interpretative tool”, J. Chem. Phys., vol. 113, pp. 2990, 2000.
N.T. Maitra, K. Burke, “The pair density in approximate density functionals: The hidden agent”, Many-electron Densities and Reduced Density Matrices, Kluwer, 2000.
P. Hessler, J. Park, K. Burke, “Several theorems in time-dependent density functional theory”, Phys. Rev. Lett., vol. 82, pp. 378, 1999.
S. Ivanov, K. Burke, M. Levy, “Exact high-density limit of correlation potential for two-electron density”, J. Chem. Phys., vol. 110, pp. 10262, 1999.
K. Burke, E.K.U. Gross, “A guided tour of time-dependent density functional theory”, Density functionals: Theory and applications, Springer, 1998.
K. Burke, J.P. Perdew, M. Ernzerhof, “Why semi-local functionals work: Accuracy of the on-top hole density”, J. Chem. Phys., vol. 109, pp. 3760, 1998.
K. Burke, F.G. Cruz, K.C. Lam, “Unambiguous exchange-correlation energy density”, J. Chem. Phys., vol. 109, pp. 8161, 1998.
J.P. Perdew, M. Ernzerhof, A. Zupan, K. Burke, “Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences”, J. Chem. Phys., vol. 108, pp. 1522, 1998.
Cruz F.G., Lam K.C., Burke K., “Exchange - Correlation energy density from virial theorem”, Journal of Physical Chemistry A, vol. 102, pp. 4911-4917, 1998.
K. C. Lam, F.G. Cruz, K. Burke, “Virial exchange-correlation energy density in Hooke's atom”, Int. J. Quantum Chem., vol. 69, pp. 533, 1998.
K. Burke, F.G. Cruz, K.C. Lam, “Unambiguous exchange-correlation energy density for Hooke's atom”, Int. J. Quantum Chem., vol. 70, pp. 583, 1998.
J.P. Perdew, M. Ernzerhof, A. Zupan, K. Burke, “Why density-gradient corrections improve atomization energies and barrier heights”, Adv. in Quantum Chem., Academic Press, 1998.
F.G. Cruz, K.C. Lam, K. Burke, “Virial energy density in density functional theory”, J. Phys. Chem. A., vol. 102, pp. 4911, 1998.
K. Burke, M. Ernzerhof, J.P. Perdew, “The adiabatic connection method: A non-empirical hybrid”, Chem. Phys. Lett., vol. 265, pp. 115, 1997.
M. Ernzerhof, J.P. Perdew, K. Burke, “Coupling-constant dependence of atomization energies”, Int. J. Quantum Chem., vol. 64, pp. 285, 1997.
A. Zupan, K. Burke, M. Ernzerhof, J.P. Perdew, “Distributions and averages of electron density parameters: Explaining the effects of gradient corrections”, J. Chem. Phys., vol. 106, pp. 10184, 1997.
K. Burke, J.P. Perdew, M. Ernzerhof, “Why the generalized gradient approximation works and how to go beyond it”, Int. J. Quantum Chem., vol. 61, pp. 287, 1997.
J.P. Perdew, M. Ernzerhof, K. Burke, A. Savin, “On-top pair-density interpretation of spin-density functional theory, with applications to magnetism”, Int. J. Quantum Chem., vol. 61, pp. 197, 1997.
A. Zupan, J.P. Perdew, K. Burke, M. Caus'a, “Density-gradient analysis for density functional theory: Application to atoms”, Int. J. Quantum Chem., vol. 61, pp. 835, 1997.
K. Burke, J.P. Perdew, Y. Wang, “Derivation of a generalized gradient approximation: The PW91 density functional”, Electronic Density Functional Theory: Recent Progress and New Directions, Plenum, 1997.
K. Burke, “Digging into the exchange-correlation energy: The exchange-correlation hole”, Electronic Density Functional Theory: Recent Progress and New Directions, Plenum, 1997.
K. Burke, J.P. Perdew, M. Ernzerhof, “Mixing exact exchange with GGA: When to say when”, Electronic Density Functional Theory: Recent Progress and New Directions, Plenum, pp. 57, 1997.
K. Burke, “Two electrons in a magnetic field”, Electron correlation dynamics in atomic collisions, Cambridge University Press, pp. 223, 1997.
J.P. Perdew, K. Burke, “Comparison shopping for a gradient-corrected density functional”, Int. J. Quantum Chem., vol. 57, pp. 309, 1996.
John P. Perdew, K. Burke, M. Ernzerhof, “Local and gradient-corrected density functionals”, Chemical Applications of Density-Functional Theory, ACS Books, 1996.
M. Ernzerhof, K. Burke, J.P. Perdew, “Long-Range Asymptotic Behavior of Ground-State Wavefunctions”, J. Chem. Phys., vol. 105, pp. 2798, 1996.
K. Burke, J.P. Perdew, M. Levy, “Improving energies by using exact electron densities”, Phys. Rev. A, vol. 53, pp. R2915, 1996.
M. Ernzerhof, K. Burke, J.P. Perdew, “Density functional theory, the exchange hole, and the molecular bond”, Recent developments and applications in density functional theory, Elsevier, 1996.
M. Ernzerhof, J.P. Perdew, K. Burke, “Density functionals: where do they come from, why do they work?”, Density Functional Theory, Springer-Verlag, 1996.
J.P. Perdew, A. Savin, K. Burke, “Escaping the spin-symmetry dilemma through a pair-density reinterpretation of spin density functional theory”, Phys. Rev. A, vol. 51, pp. 4531, 1995.
K. Burke, J. P. Perdew, “Real space analysis of the exchange-correlation energy”, Int. J. Quantum Chem., vol. 56, pp. 199, 1995.
K. Burke, J. P. Perdew, M. Levy, “Nonlocal density functionals for exchange and correlation: Theory and applications”, Modern Density Functional Theory: A Tool for Chemistry, Elsevier, pp. unknown, 1995.
K. Burke, J.P. Perdew, “Density functionals and small interparticle separations in electronic systems”, Mod. Phys. Lett. B, vol. 9, pp. 829, 1995.
K. Burke, “Developing surface probes for fun and profit”, 1995. Presented at 1995 Society of Engineering Sciences Technical Meeting,
K. Burke, J.P. Perdew, D.C. Langreth, “Is the local spin density approximation exact for short-wavelength fluctuations?”, Phys. Rev. Lett., vol. 73, pp. 1283, 1994.
C. DiRubio, D.M. Goodstein, B.H. Cooper, K. Burke, “Limitations of the trajectory approximation in atom-surface scattering”, Phys. Rev. Lett., vol. 73, pp. 2768, 1994.
K. Burke, J. C. Angulo, J. P. Perdew, “Validity of the extended electron-electron cusp condition”, Phys. Rev. A, vol. 50, pp. 297, 1994.
K. Burke, W.L. Schaich, “Anomalous charge oscillations in the dynamical response of metals”, Phys. Rev. B, vol. 49, pp. 11397, 1994.
K. Burke, Z. Y. Zhang, M. Persson, D. C. Langreth, “Theory of the phonon dephasing mechanism for vibrational lineshapes at surfaces”, Inelastic Energy Transfer Interactions with Surfaces and Adsorbates, World Scientific, 1994.
B. Gumhalter, K. Burke, D.C. Langreth, “Evolution operator and energy spectrum of a quasiclassical particle interacting with bosons: Application to atom-surface scattering”, Surf. Rev. and Lett., vol. 1, pp. 133, 1994.
D.M. Goodstein, C. A. DiRubio, B.H. Cooper, K. Burke, “Probing surface lattice dynamics with hyperthermal ion scattering”, Surf. Rev. and Lett., vol. 1, pp. 175, 1994.
K. Burke, B. Gumhalter, D.C. Langreth, “Nearly elastic scattering and the trajectory approximation”, Phys. Rev. B, vol. 47, pp. 12852, 1993.
K. Burke, D.C. Langreth, M. Persson, Z. Zhang, “Vibrational dephasing at surfaces: The role of cubic anharmonicity and Fermi resonances”, Phys. Rev. B, vol. 47, pp. 15869, 1993.
K. Burke, W. L. Schaich, “Crystallinity effects on the surface optical response in metals”, Phys. Rev. B, vol. 48, pp. 14599, 1993.
P. Akavoor, G.S. Glander, L.L. Kesmodel, K. Burke, “Angle-resolved electron energy loss study of Al/Si(111)”, Phys. Rev. B, vol. 48, pp. 12063, 1993.
K. Burke, W. Kohn, “Finite Debye-Waller factor for 'classical' atom-surface scattering”, Phys. Rev. B, vol. 43, pp. 2477, 1991.
K. Burke, J.H. Jensen, W. Kohn, “Exploration of surfaces by atomic scattering in the almost classical regime”, Surf. Sci., vol. 241, pp. 211, 1991.
B. Gumhalter, K. Burke, D.C. Langreth, “On the validity of the trajectory approximation in quasi-adiabatic atom-surface scattering”, 1991. Presented at Symposium on Surface Science, Obertraun, Austria,
S.A.C. Gould, K. Burke, P. K. Hansma, “A simple theory for the atomic force microscope with a comparison of theoretical and experimental images of graphite”, Phys. Rev. B, vol. 40, pp. 5363, 1989.
O. Ballet, J.M.D. Coey, K.J. Burke, “Magnetic properties of sheet silicates; 2:1:1 layer minerals”, Phys. Chem. Minerals, vol. 12, pp. 370, 1985.

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Most Cited Publications

J.P. Perdew, K. Burke, M. Ernzerhof, “Generalized gradient approximation made simple”, Phys. Rev. Lett., vol. 77, pp. 3865, 1996.
Perdew J., Burke K., Ernzerhof M., “Erratum: Generalized gradient approximation made simple (Physical Review Letters (1996) 77 (3865))”, Physical Review Letters, vol. 78, pp. 1396, 1997.
Perdew J.P., Ruzsinszky A., Csonka G.I., Vydrov O.A., Scuseria G.E., Constantin L.A., Zhou X., Burke K., “Restoring the density-gradient expansion for exchange in solids and surfaces”, Physical Review Letters, vol. 100, 2008.
J.P. Perdew, K. Burke, Y. Wang, “Generalized gradient approximation for the exchange-correlation hole of a many electron system”, Phys. Rev. B, vol. 54, pp. 16533, 1996.
J.P. Perdew, M. Ernzerhof, K. Burke, “Rationale for mixing exact exchange with density functional approximations”, J. Chem. Phys., vol. 105, pp. 9982, 1996.
K. Burke, “Perspective on density functional theory”, J. Chem. Phys., vol. 136, pp. 150901, 2012.
J.P. Perdew, K. Burke, M. Ernzerhof, “Perdew, Burke, and Ernzerhof Reply”, Phys. Rev. Lett., vol. 80, pp. 891, 1998.
K. Burke, Jan Werschnik, E.K.U. Gross, “Time-dependent density functional theory: Past, present, and future”, J. Chem. Phys., vol. 123, pp. 062206, 2005.
Felix Brockherde, Li Li, Kieron Burke, Klaus-Robert Muller, “By-passing the Kohn-Sham equations with machine learning”, 2016.
J. C. Snyder, M. Rupp, K. Hansen, K-R. Mueller, K. Burke, “Finding Density Functionals with Machine Learning”, Phys. Rev. Lett., vol. 108, pp. 253002, 2012.

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Contact Information

Website: https://www.chem.uci.edu/people/kieron-burke

Email: kieron@uci.edu

Address: Department of Chemistry University of California, Irvine Irvine, California 92697-2025

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This profile was last updated on 2/16/2025.

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