Publications

BROWSE

189 results
[188] Accurate double excitations from ensemble density functional calculations Francisca Sagredo and Kieron Burke, Journal of Chemical Physics 149, (2018). [bibtex] [pdf] [doi] [arXiv]
[187] Editorial: Special Topic on Data-enabled Theoretical Chemistry Matthias Rupp, O. Anatole von Lilienfeld and Kieron Burke, Journal of Chemical Physics Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry 148, (2018). [bibtex] [pdf] [doi] [arXiv]
[186] Recent developments in density functional approximations Li Li. and Kieron Burke, To appear in Handbook of Materials Modeling, Vol 1, Methods: Theory and Modeling (2018). [bibtex] [pdf] [doi]
[185] Linear response time-dependent density functional theory of the Hubbard dimer Diego J. Carrascal, Jaime Ferrer, Neepa Maitra and Kieron Burke, The European Physical Journal B 91, (2018). [bibtex] [pdf] [doi] [arXiv]
[184] Can exact conditions improve machine-learned density functionals? Jacob Hollingsworth, Li Li, Thomas E. Baker and Kieron Burke, The Journal of Chemical Physics 148, 241743 (2018). [bibtex] [pdf] [doi]
[183] Fitting a round peg into a round hole: asympotically correcting the generalized gradient approximation for correlation Antonio Cancio, Guo P. Chen, Brandon T. Krull and Kieron Burke, The Journal of Chemical Physics 149, (2018). [bibtex] [pdf] [doi] [arXiv]
[182] Thermal stitching: Extending the reach of quantum fermion solvers Justin C. Smith and Kieron Burke, Physical Review B 98, (2018). [bibtex] [pdf] [doi] [arXiv]
[181] Accurate correlation energies in one-dimensional systems from small system-adapted basis functions Baker, Thomas E., Burke, Kieron and White, Steven R., Phys. Rev. B 97, 085139 (2018). [bibtex] [pdf] [doi]
[180] Benchmarks and reliable DFT results for spin-crossover complexes Suhwan Song, Min-Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen and Kieron Burke, Journal of Chemical Theory and Computation 14, 2304-2311 (2018). [bibtex] [pdf] [doi] [arXiv]
[179] Direct extraction of excitation energies from ensemble density-functional theory Yang, Zeng-hui, Pribram-Jones, Aurora, Burke, Kieron and Ullrich, Carsten A., Phys. Rev. Lett. 119, 033003 (2017). [supplementary information] [bibtex] [pdf] [doi]
[178] Warming Up Density Functional Theory Justin C Smith, Francisca Sagredo and Kieron Burke, Chapter in Frontiers of Quantum Chemistry 249–271 (2018). [bibtex] [pdf] [doi]
[177] Leading corrections to local approximations II : The case with turning points Ribeiro, R. and Burke, K., Phys. Rev. B 95, 115115 (2017). [bibtex] [pdf]
[176] Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory 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 and Görling, Andreas, Proceedings of the National Academy of Sciences 114, 2801-2806 (2017). [bibtex] [pdf] [doi]
[175] Pure density functional for strong correlation and the thermodynamic limit from machine learning Li, Li, Baker, Thomas E., White, Steven R. and Burke, Kieron, Phys. Rev. B 94, 245129 (2016). [bibtex] [pdf] [doi]
[174] By-passing the Kohn-Sham equations with machine learning Brockherde, Felix, Vogt, Leslie, Li ,Li, Tuckerman, Mark E, Burke, Kieron and Muller, Klaus-Robert, Nature Communications 8, (2017). [supplementary information] [bibtex] [pdf] [doi]
[173] The Importance of being Inconsistent Wasserman, Adam, Nafziger, Jonathan, Jiang, Kaili, Kim, Min-Cheol, Sim, Eunji and Burke, Kieron, Annual Review of Physical Chemistry 68, 555-581 (2017). [bibtex] [pdf] [doi]
[172] Exact conditions on the temperature dependence of density functionals Burke, K., Smith, J. C., Grabowski, P. E. and Pribram-Jones, A., Phys. Rev. B 93, 195132 (2016). [bibtex] [pdf] [doi]
[171] Accurate atomic quantum defects from particle-particle random phase approximation Yang, Yang, Burke, Kieron and Yang, Weitao, Molecular Physics 114, 1189-1198 (2016). [bibtex] [pdf]
[170] Deriving uniform semiclassical approximations for one-dimensional fermionic systems Ribeiro, Raphael F. and Burke, Kieron, The Journal of Chemical Physics 148, 194103 (2018). [bibtex] [pdf] [doi] [arXiv]
[169] Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem Pribram-Jones, Aurora, Grabowski, Paul E. and Burke, Kieron, Phys. Rev. Lett. 116, 233001 (2016). [bibtex] [pdf] [doi]
[168] Connection formula for thermal density functional theory Pribram-Jones, Aurora and Burke, Kieron, Phys. Rev. B 93, 205140 (2016). [bibtex] [pdf] [doi]
[167] Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation Smith, J. C., Pribram-Jones, A. and Burke, K., Phys. Rev. B 93, 245131 (2016). [bibtex] [pdf] [doi]
[166] Improved DFT Potential Energy Surfaces via Improved Densities Kim, Min-Cheol, Park, Hansol, Son, Suyeon, Sim, Eunji and Burke, Kieron, J. Phys. Chem. Lett. 6, 3802-3807 (2015). [bibtex] [pdf] [doi]
[165] Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives Snyder, John C., Rupp, Matthias, Müller, Klaus-Robert and Burke, Kieron, International Journal of Quantum Chemistry 115, 1102–1114 (2015). [bibtex] [pdf] [doi]
[164] One-dimensional mimicking of electronic structure: The case for exponentials Baker, Thomas E., Stoudenmire, E. Miles, Wagner, Lucas O., Burke, Kieron and White, Steven R., Phys. Rev. B 91, 235141 (2015). [data] [summary] [bibtex] [pdf] [doi]
[163] Density functional description of Coulomb blockade: Adiabatic versus dynamic exchange correlation Liu, Zhen-Fei and Burke, Kieron, Phys. Rev. B 91, 245158 (2015). [bibtex] [pdf] [doi]
[162] The Hubbard dimer: a density functional case study of a many-body problem D J Carrascal, J Ferrer, J C Smith and K Burke, Journal of Physics: Condensed Matter 27, 393001 (2015). [bibtex] [pdf] [doi] [arXiv]
[161] Understanding kernel ridge regression: Common behaviors from simple functions to density functionals Vu, Kevin, Snyder, John C., Li, Li, Rupp, Matthias, Chen, Brandon F., Khelif, Tarek, Müller, Klaus-Robert and Burke, Kieron, International Journal of Quantum Chemistry 115, 1115–1128 (2015). [bibtex] [pdf] [doi]
[160] Communication: Testing and using the Lewin-Lieb bounds in density functional theory Feinblum, David V., Kenison, John and Burke, Kieron, The Journal of Chemical Physics 141, (2014). [bibtex] [pdf] [doi]
[159] Corrections to Thomas-Fermi Densities at Turning Points and Beyond Ribeiro, Raphael F., Lee, Donghyung, Cangi, Attila, Elliott, Peter and Burke, Kieron, Phys. Rev. Lett. 114, 050401 (2015). [bibtex] [pdf] [doi]
[158] Locality of correlation in density functional theory Kieron Burke, Antonio Cancio, Tim Gould and Stefano Pittalis, The Journal of Chemical Physics and ArXiv: 145, 054112 (2016). [bibtex] [pdf] [doi] [arXiv]
[157] Almost exact exchange at almost no computational cost in electronic structure Elliott, Peter, Cangi, Attila, Pittalis, Stefano, Gross, E. K. U. and Burke, Kieron, Phys. Rev. A 92, 022513 (2015). [bibtex] [pdf] [doi]
[156] Quantum critical benchmark for electronic structure theory Grabowski, Paul E. and Burke, Kieron, Phys. Rev. A 91, 032501 (2015). [bibtex] [pdf] [doi]
[155] DFT: A Theory Full of Holes? Pribram-Jones, Aurora, Gross, David A. and Burke, Kieron, Annual Review of Physical Chemistry 66, 283-304 (2015). [bibtex] [pdf] [doi]
[154] Kohn-Sham calculations with the exact functional Wagner, Lucas O., Baker, Thomas E., Stoudenmire, E.,M., Burke, Kieron and White, Steven R., Phys. Rev. B 90, 045109 (2014). [bibtex] [pdf] [doi]
[153] Understanding machine-learned density functionals Li, Li, Snyder, John C., Pelaschier, Isabelle M., Huang, Jessica, Niranjan, Uma-Naresh, Duncan, Paul, Rupp, Matthias, M\FCller, Klaus-Robert and Burke, Kieron, International Journal of Quantum Chemistry 116, 819–833 (2016). [bibtex] [pdf] [doi]
[152] Gedanken densities and exact constraints in density functional theory Perdew, John P., Ruzsinszky, Adrienn, Sun, Jianwei and Burke, Kieron, The Journal of Chemical Physics 140, (2014). [bibtex] [pdf] [doi]
[151] Excitations and benchmark ensemble density functional theory for two electrons Pribram-Jones, Aurora, Yang, Zeng-hui, Trail, John R., Burke, Kieron, Needs, Richard J. and Ullrich, Carsten A., The Journal of Chemical Physics 140, (2014). [supplementary information] [bibtex] [pdf] [doi]
[150] Exact and approximate Kohn-Sham potentials in ensemble density-functional theory Yang, Zeng-hui, Trail, John R., Pribram-Jones, Aurora, Burke, Kieron, Needs, Richard J. and Ullrich, Carsten A., Phys. Rev. A 90, 042501 (2014). [bibtex] [pdf] [doi]
[149] Ions in solution: Density corrected density functional theory (DC-DFT) Kim, Min-Cheol, Sim, Eunji and Burke, Kieron, The Journal of Chemical Physics 140, 18A528 (2014). [bibtex] [pdf] [doi]
[148] Thermal Density Functional Theory in Context Aurora Pribram-Jones, Stefano Pittalis, E.K.U. Gross and Kieron Burke, Frontiers and Challenges in Warm Dense Matter, edited by F. Graziani, et al. (Springer) (2013). [bibtex] [pdf]
[147] Nonexistence of a Taylor expansion in time due to cusps Zeng-hui Yang and Kieron Burke, Phys. Rev. A 88, 042514 (2013). [bibtex] [pdf] [doi]
[146] Potential functionals versus density functionals Attila Cangi, E. K. U. Gross and Kieron Burke, Phys. Rev. A 88, 062505 (2013). [bibtex] [pdf] [doi]
[145] Comment on “Application of partition density-functional theory to one-dimensional models” Elliott, Peter, Jensen, Daniel, Wasserman, Adam and Burke, Kieron, Phys. Rev. A 89, 026501 (2014). [bibtex] [pdf] [doi]
[144] Orbital-free Bond Breaking via Machine Learning John C. Snyder, Matthias Rupp, Katja Hansen, Leo Blooston, Klaus-Robert Müller and Kieron Burke, J. Chem. Phys. 139, 224104 (2013). [bibtex] [pdf] [doi]
[143] Guaranteed Convergence of the Kohn-Sham Equations Wagner, Lucas O., Stoudenmire, E. M., Burke, Kieron and White, Steven R., Phys. Rev. Lett. 111, 093003 (2013). [bibtex] [pdf] [doi]
[142] Kernels, Pre-Images and Optimization John C. Snyder, Sebastian Mika, Kieron Burke and Klaus-Robert Müller, Chapter in Empirical Inference - Festschrift in Honor of Vladimir N. Vapnik (2013). [bibtex] [pdf]
[141] Understanding and reducing errors in density functional calculations Min-Cheol Kim, Eunji Sim and Kieron Burke, Phys. Rev. Lett. 111, 073003 (2013). [supplementary information] [bibtex] [pdf] [doi]
[140] Reference electronic structure calculations in one dimension Lucas O. Wagner, E.M. Stoudenmire, Kieron Burke and Steven R. White, Phys. Chem. Chem. Phys. 14, 8581 - 8590 (2012). [bibtex] [pdf] [doi]
[139] Perspective on density functional theory K. Burke, J. Chem. Phys. 136, 150901 (2012). [bibtex] [pdf]
[138] Accuracy of density functionals for molecular electronics: the Anderson junction Z.-F. Liu, J. P. Bergfield, K. Burke and C. A. Stafford, Phys. Rev. B 85, 155117 (2012). [bibtex] [pdf]
[137] Finding Density Functionals with Machine Learning Snyder, John C., Rupp, Matthias, Hansen, Katja, Müller, Klaus-Robert and Burke, Kieron, Phys. Rev. Lett. 108, 253002 (2012). [supplementary information] [bibtex] [pdf] [doi]
[136] DFT in a nutshell Kieron Burke and Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013). [bibtex] [pdf] [doi]
[135] The effect of cusps in time-dependent quantum mechanics Zeng-hui Yang, Neepa T. Maitra and Kieron Burke, Phys. Rev. Lett. 108, 063003 (2012). [bibtex] [pdf] [doi]
[134] Exact conditions in finite temperature density functional theory S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, Kieron Burke and E. K. U. Gross, Phys. Rev. Lett. 107, (2011). [bibtex] [pdf]
[133] One-Dimensional Continuum Electronic Structure with the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory E.M. Stoudenmire, Lucas O. Wagner, Steven R. White and Kieron Burke, Phys. Rev. Lett. 109, 056402 (2012). [bibtex] [pdf] [doi]
[132] Bethe Ansatz approach to the Kondo effect within density-functional theory J. P. Bergfield, Z.-F. Liu, Kieron Burke and C. A. Stafford, Phys. Rev. Lett. 108, 066801 (2012). [bibtex] [pdf]
[131] Communication: Avoiding unbound anions in density functional calculations Min-Cheol Kim, Eunji Sim and Kieron Burke, J. Chem. Phys. 134, 171103 (2011). [bibtex] [pdf] [doi]
[130] Electronic Structure via Potential Functional Approximations Cangi, Attila, Lee, Donghyung, Elliott, Peter, Kieron Burke and E. K. U. Gross, Phys. Rev. Lett. 106, 236404 (2011). [bibtex] [pdf] [doi]
[129] Exact conditions and their relevance in TDDFT Lucas O. Wagner, Zeng-hui Yang and Kieron Burke, Chapter in Fundamentals of Time-Dependent Density Functional Theory 101-122 (2012). [bibtex] [pdf]
[128] Communication: Ionization potentials in the limit of large atomic number Lucian A. Constantin, John C. Snyder, John P. Perdew and Kieron Burke, The Journal of Chemical Physics 133, 241103 (2010). [bibtex] [pdf] [doi]
[127] Finding electron affinities with approximate density functionals Lee, Donghyung and Burke, Kieron, Molecular Physics 108, 2687-2701 (2010). [bibtex] [pdf] [doi]
[126] Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory Lee, Donghyung, Furche, Filipp and Kieron Burke, J. Phys. Chem. Lett. 1, 2124-2129 (2010). [bibtex] [pdf] [doi]
[125] Leading corrections to local approximations Cangi, Attila, Lee, Donghyung, Elliott, Peter and Kieron Burke, Phys. Rev. B 81, 235128 (2010). [bibtex] [pdf] [doi]
[124] Density-potential mapping in time-dependent density-functional theory Maitra, N. T., Todorov, T. N., Woodward, Chris and Kieron Burke, Phys. Rev. A 81, 042525 (2010). [bibtex] [pdf] [doi]
[123] Adiabatic connection for strictly correlated electrons Z.-F. Liu and K. Burke, J. Chem. Phys. 131, 124124 (2009). [bibtex] [pdf] [doi]
[122] Potential scaling in density functional theory Elliott, Peter and Kieron Burke, (2009). [bibtex] [pdf]
[121] Must Kohn-Sham oscillator strengths be accurate at threshold? Zeng-hui Yang, Meta van Faassen and Kieron Burke, J. Chem. Phys. 131, 114308 (2009). [bibtex] [pdf] [doi]
[120] Adiabatic connection in the low-density limit Z.-F. Liu and K. Burke, Phys. Rev. A 79, 064503 (2009). [bibtex] [pdf] [doi]
[119] Density Functional Partition Theory with Fractional Occupations Elliott, Peter, Cohen, Morrel H., Wasserman, Adam and Kieron Burke, Journal of Chemical Theory and Computation 5, 827-833 (2009). [bibtex] [pdf] [doi]
[118] Non-empirical derivation of the parameter in the B88 exchange functional Elliott, Peter and Kieron Burke, Canadian Journal of Chemistry 87, 1485-1491 (2009). [bibtex] [pdf] [doi]
[117] Time-dependent density functional theory of high excitations: to infinity, and beyond Meta van Faassen and Kieron Burke, Phys. Chem. Chem. Phys. 11, 4437-4450 (2009). [bibtex] [pdf] [doi]
[116] Partition density-functional theory Elliott, Peter, Kieron Burke, Cohen, Morrel H. and Wasserman, Adam, Phys. Rev. A 82, 024501 (2010). [bibtex] [pdf] [doi]
[115] Which functional should I choose? D. Rappoport, N. R. M. Crawford, Furche, Filipp and Kieron Burke, Chapter in Computational Inorganic and Bioinorganic Chemistry (2009). [bibtex] [pdf]
[114] Perdew et al. Reply John P. Perdew, Ruzsinszky, Adrienn, Csonka, Gábor I., Vydrov, Oleg A., Scuseria, Gustavo E., Lucian A. Constantin, Zhou, Xiaolan and Kieron Burke, Phys. Rev. Lett. 101, 239702 (2008). (Mattsson's comment (Phys. Rev. Lett. 101, 239701 (2008))) [bibtex] [pdf] [doi]
[113] Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density Lee, Donghyung, Lucian A. Constantin, John P. Perdew and Kieron Burke, J. Chem. Phys. 130, 034107 (2009). [bibtex] [pdf] [doi]
[112] Charge Transfer in Partition Theory\textdagger Cohen, Morrel H., Wasserman, Adam, Car, Roberto and Kieron Burke, The Journal of Physical Chemistry A 113, 2183-2192 (2009). (PMID: 19215125) [bibtex] [pdf] [doi]
[111] Semiclassical Origins of Density Functionals Elliott, Peter, Lee, Donghyung, Cangi, Attila and Kieron Burke, Phys. Rev. Lett. 100, 256406 (2008). [bibtex] [pdf] [doi]
[110] Comment on Critique of the foundations of time-dependent density-functional theory Neepa T. Maitra, van Leeuwen, Robert and Kieron Burke, Phys. Rev. A 78, 056501 (2008). [bibtex] [pdf] [doi]
[109] Polarizability of molecular chains: A self-interaction correction approach Pemmaraju, C. D., Sanvito, S. and Kieron Burke, Phys. Rev. B 77, 121204 (2008). [bibtex] [pdf] [doi]
[108] Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces John P. Perdew, Ruzsinszky, Adrienn, Csonka, Gábor I., Vydrov, Oleg A., Scuseria, Gustavo E., Lucian A. Constantin, Zhou, Xiaolan and Kieron Burke, Phys. Rev. Lett. 100, 136406 (2008). [supplementary information] [bibtex] [pdf] [doi]
[107] Partition Theory: A Very Simple Illustration\textdagger Cohen, Morrel H., Wasserman, Adam and Kieron Burke, The Journal of Physical Chemistry A 111, 12447-12453 (2007). (PMID: 18052308) [bibtex] [pdf] [doi]
[106] Time-Dependent Density Functional Calculation of e-H Scattering Meta van Faassen, Wasserman, Adam, Eberhard Engel, Fan Zhang and Kieron Burke, Phys. Rev. Lett. 99, 043005 (2007). [bibtex] [pdf] [doi]
[105] Comment on "Analysis of Floquet formulation of time-dependent density-functional theory" [Chem. Phys. Lett. 433 (2006) 204] Neepa T. Maitra and Kieron Burke, Chemical Physics Letters 441, 167 - 169 (2007). [bibtex] [pdf] [doi]
[104] XMCD analysis beyond standard procedures Wende, H., Scherz, A., Sorg, C., Baberschke, K., E. K. U. Gross, Appel, H., Kieron Burke, J. Minár, H. Ebert, A.L. Ankudinov and J.J. Rehr, Chapter in X-ray Absorption Fine Structure - XAFS13 78 (2007). [bibtex] [pdf]
[103] Density functional calculations of nanoscale conductance Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto, Journal of Physics: Condensed Matter 20, 083203 (2008). [bibtex] [pdf]
[102] Excited states from time-dependent density functional theory Elliott, Peter, Furche, Filipp and Kieron Burke, Chapter in Reviews in Computational Chemistry 91-165 (2009). [bibtex] [pdf]
[101] Pride, Prejudice, and Penury of ab initio transport calculations for single molecules Evers, Ferdinand and Kieron Burke, Chapter in Nano and Molecular Electronics Handbook 24-1 (2007). [bibtex] [pdf]
[100] A new challenge for time-dependent density functional theory Meta van Faassen and Kieron Burke, Chemical Physics Letters 431, 410 - 414 (2006). [bibtex] [pdf] [doi]
[099] Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids John P. Perdew, Lucian A. Constantin, Sagvolden, Espen and Kieron Burke, Phys. Rev. Lett. 97, 223002 (2006). [bibtex] [pdf] [doi]
[098] The quantum defect: The true measure of time-dependent density-functional results for atoms Meta van Faassen and Kieron Burke, J. Chem. Phys. 124, 094102 (2006). [bibtex] [pdf] [doi]
[097] Double-pole approximation in time-dependent density functional theory Appel, H., E. K. U. Gross and Kieron Burke, International Journal of Quantum Chemistry 106, 2840-2847 (2006). [bibtex] [pdf] [doi]
[096] Time-Dependent Density Functional Theory in Quantum Chemistry Furche, Filipp and Kieron Burke, Chapter in Annual Reports in Computational Chemistry 1, 19 - 30 (2005). [bibtex] [pdf] [doi]
[095] Measuring the Kernel of Time-Dependent Density Functional Theory with X-Ray Absorption Spectroscopy of $3d$ Transition Metals Scherz, A., E. K. U. Gross, Appel, H., Sorg, C., Baberschke, K., Wende, H. and Kieron Burke, Phys. Rev. Lett. 95, 253006 (2005). [bibtex] [pdf] [doi]
[094] Self-Interaction Errors in Density-Functional Calculations of Electronic Transport Toher, C., Filippetti, A., Sanvito, S. and Kieron Burke, Phys. Rev. Lett. 95, 146402 (2005). [bibtex] [pdf] [doi]
[093] Scattering Amplitudes Wasserman, A. and Burke, K., Chapter in Time-Dependent Density Functional Theory 706, 493-505 (2006). [bibtex] [pdf] [doi]
[092] Kohn-Sham master equation approach to transport through single molecules Ralph Gebauer, Kieron Burke and Car, Roberto, Chapter in Lecture Notes in Physics 706, 463 (2006). [bibtex] [pdf] [doi]
[091] Basics of TDDFT E. K. U. Gross and Kieron Burke, Chapter in Lecture Notes in Physics 706, 1 (2006). [bibtex] [pdf] [doi]
[090] Exact Conditions Kieron Burke, Chapter in Lecture Notes in Physics 706, 181 (2006). [bibtex] [pdf] [doi]
[089] Rydberg Transition Frequencies from the Local Density Approximation Wasserman, Adam and Kieron Burke, Phys. Rev. Lett. 95, 163006 (2005). [bibtex] [pdf] [doi]
[088] Coordinate scaling in time-dependent current-density-functional theory Dion, Maxime and Kieron Burke, Phys. Rev. A 72, 020502 (2005). [bibtex] [pdf] [doi]
[087] Zero-bias molecular electronics: Exchange-correlation corrections to Landauer\textquoterights formula Koentopp, Max, Kieron Burke and Evers, Ferdinand, Phys. Rev. B 73, 121403 (2006). [bibtex] [pdf] [doi]
[086] Describing static correlation in bond dissociation by Kohn-Sham density functional theory M. Fuchs, Y.-M. Niquet, X. Gonze and Kieron Burke, J. Chem. Phys. 122, 094116 (2005). [bibtex] [pdf] [doi]
[085] Density Functional Theory of the Electrical Conductivity of Molecular Devices Kieron Burke, Car, Roberto and Ralph Gebauer, Phys. Rev. Lett. 94, 146803 (2005). [bibtex] [pdf] [doi]
[084] Time-dependent density functional theory: Past, present, and future Kieron Burke, Jan Werschnik and E. K. U. Gross, J. Chem. Phys. 123, 062206 (2005). [bibtex] [pdf] [doi]
[083] Relations between coordinate and potential scaling in the high-density limit Takeyce K. Whittingham and Kieron Burke, J. Chem. Phys. 122, 134108 (2005). [bibtex] [pdf] [doi]
[082] Lack of Hohenberg-Kohn Theorem for Excited States R. Gaudoin and Kieron Burke, Phys. Rev. Lett. 93, 173001 (2004). [bibtex] [pdf] [doi]
[081] Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation C. A. Ullrich and Kieron Burke, J. Chem. Phys. 121, 28-35 (2004). [bibtex] [pdf] [doi]
[080] Density-functional theory in one dimension for contact-interacting fermions R.J. Magyar and Kieron Burke, Phys. Rev. A 70, 032508 (2004). [bibtex] [pdf] [doi]
[079] A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene Robert J. Cave, Fan Zhang, Neepa T. Maitra and Kieron Burke, Chemical Physics Letters 389, 39 - 42 (2004). [bibtex] [pdf] [doi]
[078] Continuum states from time-dependent density functional theory Wasserman, Adam, Neepa T. Maitra and Kieron Burke, J. Chem. Phys. 122, 144103 (2005). [bibtex] [pdf] [doi]
[077] Adiabatic connection for near degenerate excited states Fan Zhang and Kieron Burke, Phys. Rev. A 69, 052510 (2004). [bibtex] [pdf] [doi]
[076] Design of a Grating-Based Thin-Film Filter for Broadband Spectropolarimetry Donghyun Kim and Kieron Burke, Appl. Opt. 42, 6321-6326 (2003). [bibtex] [pdf] [doi]
[075] Rules for minimal atomic multipole expansion of molecular fields E. V. Tsiper and Kieron Burke, J. Chem. Phys. 120, 1153-1156 (2004). [bibtex] [pdf] [doi]
[074] Accurate Rydberg Excitations from the Local Density Approximation Wasserman, Adam, Neepa T. Maitra and Kieron Burke, Phys. Rev. Lett. 91, 263001 (2003). [bibtex] [pdf] [doi]
[073] Double excitations within time-dependent density functional theory linear response Neepa T. Maitra, Fan Zhang, Robert J. Cave and Kieron Burke, J. Chem. Phys. 120, 5932-5937 (2004). [bibtex] [pdf] [doi]
[072] Comment on \textquoteleft\textquoteleftTotal Energy Method from Many-Body Formulation\textquoteright\textquoteright M. Fuchs, Kieron Burke, Y.-M. Niquet and X. Gonze, Phys. Rev. Lett. 90, 189701 (2003). [bibtex] [pdf] [doi]
[071] Accurate adiabatic connection curve beyond the physical interaction strength R.J. Magyar, William M. Terilla and Kieron Burke, J. Chem. Phys. 119, 696-700 (2003). [bibtex] [pdf] [doi]
[070] Testing the kinetic energy functional: Kinetic energy density as a density functional Eunji Sim, Joe Larkin, Kieron Burke and Charles W. Bock, J. Chem. Phys. 118, 8140-8148 (2003). [bibtex] [pdf] [doi]
[069] Current-density functional theory of the response of solids Neepa T. Maitra, Souza, Ivo and Kieron Burke, Phys. Rev. B 68, 045109 (2003). [bibtex] [pdf] [doi]
[068] Excitations in Time-Dependent Density-Functional Theory Appel, H., E. K. U. Gross and Kieron Burke, Phys. Rev. Lett. 90, 043005 (2003). [bibtex] [pdf] [doi]
[067] What is time-dependent density functional theory? Successes and Challenges Maitra, N. T., Wasserman, Adam and Kieron Burke, Chapter in Electron Correlations and Materials Properties 2 285 (2003). [bibtex] [pdf]
[066] Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120 Robert J. Cave, Kieron Burke and Castner, Edward W., The Journal of Physical Chemistry A 106, 9294-9305 (2002). [bibtex] [pdf] [doi]
[065] Scaling the spin densities separately in density-functional theory R.J. Magyar, Takeyce K. Whittingham and Kieron Burke, Phys. Rev. A 66, 022105 (2002). [bibtex] [pdf] [doi]
[064] On the Floquet formulation of time-dependent density functional theory Neepa T. Maitra and Kieron Burke, Chemical Physics Letters 359, 237 - 240 (2002). [bibtex] [pdf] [doi]
[063] Memory in Time-Dependent Density Functional Theory Neepa T. Maitra, Kieron Burke and Woodward, Chris, Phys. Rev. Lett. 89, 023002 (2002). [bibtex] [pdf] [doi]
[062] Correlation in time-dependent density-functional theory Paul Hessler, Neepa T. Maitra and Kieron Burke, J. Chem. Phys. 117, 72-81 (2002). [bibtex] [pdf] [doi]
[061] Probing a cold surface with slow heavy-atom scattering: Experimental results and theoretical calculations Andersson, T., Althoff, F., Linde, P., Andersson, S. and Kieron Burke, Phys. Rev. B 65, 045409 (2002). [bibtex] [pdf] [doi]
[060] Ten topical questions in time-dependent density functional theory Maitra, N. T., Kieron Burke, Appel, H., E. K. U. Gross and R. van Leeuwen, Chapter in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr 1186-1225 (2001). [bibtex] [pdf]
[059] Symmetry and degeneracy in density functional theory Katriel, Jacob, Zahariev, Federico and Kieron Burke, International Journal of Quantum Chemistry 85, 432-435 (2001). [bibtex] [pdf] [doi]
[058] Can optimized effective potentials be determined uniquely? So Hirata, Stanislav Ivanov, Ireneusz Grabowski, Rodney J. Bartlett, Kieron Burke and James D. Talman, J. Chem. Phys. 115, 1635-1649 (2001). [bibtex] [pdf] [doi]
[057] Demonstration of initial-state dependence in time-dependent density-functional theory Neepa T. Maitra and Kieron Burke, Phys. Rev. A 63, 042501 (2001). [bibtex] [pdf] [doi]
[056] The pair density in approximate density functionals: The hidden agent Maitra, N. T. and Kieron Burke, Chapter in Many-electron Densities and Reduced Density Matrices (2000). [bibtex] [pdf]
[055] Adiabatic connection from accurate wave-function calculations Derek Frydel, William M. Terilla and Kieron Burke, J. Chem. Phys. 112, 5292-5297 (2000). [bibtex] [pdf] [doi]
[054] Total energy density as an interpretative tool Cohen, Morrel H., Derek Frydel, Kieron Burke and Eberhard Engel, J. Chem. Phys. 113, 2990-2994 (2000). [bibtex] [pdf] [doi]
[053] Excitation energies from time-dependent density functional theory using exact and approximate potentials Petersilka, M., E. K. U. Gross and Kieron Burke, International Journal of Quantum Chemistry 80, 534-554 (2000). [bibtex] [pdf] [doi]
[052] A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory Kieron Burke, Petersilka, M. and E. K. U. Gross, Chapter in Recent Advances in Density Functional Methods III, 67-79 (2002). [bibtex] [pdf]
[051] Several Theorems in Time-Dependent Density Functional Theory Paul Hessler, Park, Jang and Kieron Burke, Phys. Rev. Lett. 82, 378-381 (1999). [bibtex] [pdf] [doi]
[050] Exact high-density limit of correlation potential for two-electron density Stanislav Ivanov, Kieron Burke and Levy, Mel, J. Chem. Phys. 110, 10262-10268 (1999). [bibtex] [pdf] [doi]
[049] A guided tour of time-dependent density functional theory Kieron Burke and E. K. U. Gross, Chapter in Density functionals: Theory and applications (1998). [bibtex] [pdf]
[048] Two electrons in a magnetic field Kieron Burke, Chapter in Electron correlation dynamics in atomic collisions 223 (1997). [bibtex] [pdf]
[047] Unambiguous exchange-correlation energy density for Hooke\textquoterights atom Kieron Burke, Cruz, Federico G. and Lam, Kin-Chung, International Journal of Quantum Chemistry 70, 583-589 (1998). [bibtex] [pdf] [doi]
[046] Unambiguous exchange-correlation energy density Kieron Burke, Cruz, Federico G. and Lam, Kin-Chung, J. Chem. Phys. 109, 8161-8167 (1998). [bibtex] [pdf] [doi]
[045] Exchange-Correlation Energy Density from Virial Theorem Cruz, Federico G., Lam, Kin-Chung and Kieron Burke, The Journal of Physical Chemistry A 102, 4911-4917 (1998). [bibtex] [pdf] [doi]
[044] Perdew, Burke, and Ernzerhof Reply: John P. Perdew, Kieron Burke and Ernzerhof, Matthias, Phys. Rev. Lett. 80, 891-891 (1998). [bibtex] [pdf] [doi]
[043] Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences John P. Perdew, Ernzerhof, Matthias, Ales Zupan and Kieron Burke, J. Chem. Phys. 108, 1522-1531 (1998). [bibtex] [pdf] [doi]
[042] Why density-gradient corrections improve atomization energies and barrier heights John P. Perdew, Ernzerhof, Matthias, Ales Zupan and Kieron Burke, Chapter in Adv. in Quantum Chem. (1998). [bibtex] [pdf]
[041] Virial exchange-correlation energy density in Hooke\textquoterights atom Lam, Kin-Chung, Cruz, Federico G. and Kieron Burke, International Journal of Quantum Chemistry 69, 533-540 (1998). [bibtex] [pdf] [doi]
[040] Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging Kieron Burke, John P. Perdew and Ernzerhof, Matthias, J. Chem. Phys. 109, 3760-3771 (1998). [bibtex] [pdf] [doi]
[039] Mixing exact exchange with GGA: When to say when Kieron Burke, John P. Perdew and Ernzerhof, Matthias, Chapter in Electronic Density Functional Theory: Recent Progress and New Directions 57 (1997). [bibtex] [pdf]
[038] Digging into the exchange-correlation energy: The exchange-correlation hole Kieron Burke, Chapter in Electronic Density Functional Theory: Recent Progress and New Directions 19 (1997). [bibtex] [pdf]
[037] Distributions and averages of electron density parameters: Explaining the effects of gradient corrections Ales Zupan, Kieron Burke, Ernzerhof, Matthias and John P. Perdew, J. Chem. Phys. 106, 10184-10193 (1997). [bibtex] [pdf] [doi]
[036] The adiabatic connection method: a non-empirical hybrid Kieron Burke, Ernzerhof, Matthias and John P. Perdew, Chemical Physics Letters 265, 115 - 120 (1997). [bibtex] [pdf] [doi]
[035] Coupling-constant dependence of atomization energies Ernzerhof, Matthias, John P. Perdew and Kieron Burke, International Journal of Quantum Chemistry 64, 285-295 (1997). [bibtex] [pdf] [doi]
[034] Derivation of a generalized gradient approximation: The PW91 density functional Kieron Burke, John P. Perdew and Y. Wang, Chapter in Electronic Density Functional Theory: Recent Progress and New Directions 81 (1997). [bibtex] [pdf]
[033] Density-gradient analysis for density functional theory: Application to atoms Ales Zupan, John P. Perdew, Kieron Burke and Causà, Mauro, International Journal of Quantum Chemistry 61, 835-845 (1997). [bibtex] [pdf] [doi]
[032] On-top pair-density interpretation of spin density functional theory, with applications to magnetism John P. Perdew, Ernzerhof, Matthias, Kieron Burke and Savin, Andreas, International Journal of Quantum Chemistry 61, 197-205 (1997). [bibtex] [pdf] [doi]
[031] Generalized gradient approximation for the exchange-correlation hole of a many-electron system John P. Perdew, Kieron Burke and Wang, Yue, Phys. Rev. B 54, 16533-16539 (1996). [bibtex] [pdf] [doi]
[030] Density functional theory, the exchange hole, and the molecular bond Ernzerhof, Matthias, Kieron Burke and John P. Perdew, Chapter in Recent developments and applications of modern density functional theory (1996). [bibtex] [pdf]
[029] Local and gradient-corrected density functionals John P. Perdew, Kieron Burke and Ernzerhof, Matthias, Chapter in Chemical Applications of Density-Functional Theory, ACS Symposium Series (1996). [bibtex] [pdf]
[028] Density functionals: where do they come from, why do they work? Ernzerhof, Matthias, John P. Perdew and Kieron Burke, Chapter in Density Functional Theory (1996). [bibtex] [pdf]
[027] Rationale for mixing exact exchange with density functional approximations John P. Perdew, Ernzerhof, Matthias and Kieron Burke, J. Chem. Phys. 105, 9982-9985 (1996). [bibtex] [pdf] [doi]
[026] Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] John P. Perdew, Kieron Burke and Ernzerhof, Matthias, Phys. Rev. Lett. 78, 1396 (1997). [bibtex] [pdf] [doi]
[026] Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke and Ernzerhof, Matthias, Phys. Rev. Lett. 77, 3865-3868 (1996). [bibtex] [pdf] [doi]
[025] Improving energies by using exact electron densities Burke, Kieron, Perdew, John P. and Levy, Mel, Phys. Rev. A 53, R2915-R2917 (1996). [bibtex] [pdf] [doi]
[024] Long-range asymptotic behavior of ground-state wave functions, one-matrices, and pair densities Ernzerhof, Matthias, Kieron Burke and John P. Perdew, The Journal of Chemical Physics 105, 2798-2803 (1996). [bibtex] [pdf] [doi]
[023] Why the generalized gradient approximation works and how to go beyond it Kieron Burke, John P. Perdew and Ernzerhof, Matthias, International Journal of Quantum Chemistry 61, 287-293 (1997). [bibtex] [pdf] [doi]
[022] Comparison shopping for a gradient-corrected density functional John P. Perdew and Kieron Burke, International Journal of Quantum Chemistry 57, 309-319 (1996). [bibtex] [pdf] [doi]
[021] Developing surface probes for fun and profit Kieron Burke, (1995). [bibtex] [pdf]
[020] Nonlocal density functionals for exchange and correlation: Theory and applications Kieron Burke, John P. Perdew and M. Levy, Chapter in Modern Density Functional Theory: A Tool for Chemistry (1995). [bibtex] [pdf]
[019] Density functionals and small interparticle separations in electronic systems Kieron Burke and John P. Perdew, Mod. Phys. Lett. B 9, 829 (1995). [bibtex] [pdf] [doi]
[018] Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory John P. Perdew, Savin, Andreas and Kieron Burke, Phys. Rev. A 51, 4531-4541 (1995). [bibtex] [pdf] [doi]
[017] Real-space analysis of the exchange-correlation energy Kieron Burke and John P. Perdew, International Journal of Quantum Chemistry 56, 199-210 (1995). [bibtex] [pdf] [doi]
[016] Probing surface lattice dynamics with hyperthermal ion scattering Goodstein, David M., DiRubio, Christopher A., Cooper, Barbara H. and Kieron Burke, Surf. Rev. and Lett. 1, 175 (1994). [bibtex] [pdf] [doi]
[015] Evolution operator and energy spectrum of a quasiclassical particle interacting with bosons: Application to atom-surface scattering B. Gumhalter, Kieron Burke and D.C. Langreth, Surf. Rev. and Lett. 1, 133 (1994). [bibtex] [pdf] [doi]
[014] Theory of the phonon dephasing mechanism for vibrational lineshapes at surfaces Kieron Burke, Zhang, Z.-Y., Persson, Mats and D.C. Langreth, Chapter in Inelastic Energy Transfer Interactions with Surfaces and Adsorbates (1994). [bibtex] [pdf]
[013] Validity of the extended electron-electron cusp condition Kieron Burke, Angulo, J. C. and John P. Perdew, Phys. Rev. A 50, 297-304 (1994). [bibtex] [pdf] [doi]
[012] Is the Local Density Approximation Exact for Short Wavelength Fluctuations? Kieron Burke, John P. Perdew and Langreth, David C., Phys. Rev. Lett. 73, 1283-1286 (1994). [bibtex] [pdf] [doi]
[011] Anomalous charge oscillations in the dynamical response of metals Kieron Burke and W.L. Schaich, Phys. Rev. B 49, 11397-11404 (1994). [bibtex] [pdf] [doi]
[010] Limitations of the Trajectory Approximation in Atom-Surface Scattering DiRubio, Christopher A., Goodstein, David M., Cooper, Barbara H. and Kieron Burke, Phys. Rev. Lett. 73, 2768-2771 (1994). [bibtex] [pdf] [doi]
[009] Crystallinity effects on the surface optical response in metals Kieron Burke and W.L. Schaich, Phys. Rev. B 48, 14599-14607 (1993). [bibtex] [pdf] [doi]
[008] Angle-resolved electron-energy-loss study of Al/Si(111) Akavoor, P., Glander, G. S., Kesmodel, L. L. and Kieron Burke, Phys. Rev. B 48, 12063-12071 (1993). [bibtex] [pdf] [doi]
[007] Vibrational dephasing at surfaces: The role of cubic anharmonicity and Fermi resonances Kieron Burke, Langreth, David C., Persson, Mats and Zhang, Z.-Y., Phys. Rev. B 47, 15869-15889 (1993). [bibtex] [pdf] [doi]
[006] Nearly elastic scattering and the trajectory approximation Kieron Burke, Gumhalter, Branko and Langreth, David C., Phys. Rev. B 47, 12852-12864 (1993). [bibtex] [pdf] [doi]
[005] On the validity of the trajectory approximation in quasi-adiabatic atom-surface scattering B. Gumhalter, Kieron Burke, D.C. Langreth, P. Varga and G. Betz, (1991). [bibtex] [pdf]
[004] Finite Debye-Waller factor for "classical" atom-surface scattering Kieron Burke and W. Kohn, Phys. Rev. B 43, 2477-2489 (1991). [bibtex] [pdf] [doi]
[003] Exploration of surfaces by atomic scattering in the almost classical regime Kieron Burke, J.H. Jensen and W. Kohn, Surface Science 241, 211 - 224 (1991). [bibtex] [pdf] [doi]
[002] Simple theory for the atomic-force microscope with a comparison of theoretical and experimental images of graphite Gould, S. A. C., Kieron Burke and P. K. Hansma, Phys. Rev. B 40, 5363-5366 (1989). [bibtex] [pdf] [doi]
[001] Magnetic properties of sheet silicates; 2:1:1 layer minerals Ballet, O., Coey, J. M. D. and Kieron Burke, Physics and Chemistry of Minerals 12, 370-378 (1985). [bibtex] [pdf] [doi]

Theses

Raphael Ribeiro, PhD, Chemistry, September 2016,
Semiclassical Theory of Fermions
Li Li, PhD, Physics, May 2016,
Development of Machine Learning Algorithms in Density Functional Theory
Aurora Pribram-Jones, PhD, Chemistry, September 2015
Thermal Density Functional Theory as Applied to Warm Dense Matter
John Snyder, PhD, Physics, November 2013
Applications of Machine Learning to Density Functional Theory
Lucas Wagner, PhD, Physics, July 2012
Kohn-Sham Density Functional Theory and Strong Electron Correlation
Zhenfei Liu, PhD, Chemistry, August 2012
Density Functional Studies of Spatial and On-site Strong Correlations
Joseph Dizon, Undergraduate, Chemistry, June 2012
Test of the validity of the gradient expansion for slowly-varying extended systems and coefficients of the sixth order for the KE in 1d
Zenghui Yang, PhD, Chemistry, September 2011
Exact and peculiar aspects of time-dependent density-functional theory
Attila Cangi, PhD, Chemistry, July 2011
Potential functional theory and approximations: An approach for describing the electronic structure of matter
Donghyung Lee, PhD, Chemistry, December 2010
Electron Affinity in Approximate Density Functional Theory and the Role of Semiclassics in Orbital-Free Potential-Density Functional Theory
Peter Elliott, PhD, Physics, December 2009
Two new approaches for electronic structure: Partition Density Functional Theory and Potential Functional Theory
Jeremy Ovadia, Undergraduate, Chemistry and physics, September 2009
Expanding a semiclassical approach to the non-interacting atom
Fan Zhang, PhD, Physics, October 2006
Development of time-dependent density-functional theory in chemical and solid-state physics
Adam Wasserman, PhD, Chemistry, March 2005
Scattering states from time-dependent density functional theory
Paul Hessler, Masters, Chemistry, September 2004
Investigations of exact properties of time-dependent systems and their application to density functional theory
Aiyan Lu, Undergraduate, Chemistry and physics, August 2004
Testing the limits of the von Weizsacker Kinetic Energy Functional
Takeyce Whittingham, PhD, Chemistry, May 2004
Scaling relations in density functional theory and applications of electronic structure methods
Rudy Magyar, PhD, Physics, August 2003
Adiabatic connection and uniform density scaling: Cornerstones of a density functional theory
Jan Werschnik, Masters, Physics, August 2001
Time-dependent density functional theory: How accurate is LDA?
Christy Skowronski, Undergraduate, Physics, April 2000
Quantum defect in Hooke's atom
Heiko Appel, Masters, Physics, April 1999
Oscillator strengths from time-dependent density functional theory