Publications of the Burke Research Group

[1] Magnetic properties of sheet silicates; 2:1:1 layer minerals, O. Ballet, J.M.D. Coey, and K.J. Burke, Phys. Chem. Minerals 12, 370 (1985).
[2] A simple theory for the atomic force microscope with a comparison of theoretical and experimental images of graphite S.A.C. Gould, K. Burke, and P. K. Hansma, Phys. Rev. B 40, 5363 (1989).
[3] Exploration of surfaces by atomic scattering in the almost classical regime K. Burke, J. H. Jensen, and W. Kohn, Surf. Sci. 241, 211 (1991).
[4] Finite Debye­Waller factor for ''classical'' atom-surface scattering K. Burke and W. Kohn, Phys. Rev. B 43, 2477 (1991).
[5] On the validity of the trajectory approximation in quasi-adiabatic atom-surface scattering B. Gumhalter, K. Burke, and D.C. Langreth, in Symposium on Surface Science, Eds. P. Varga and G. Betz, Obertraun, Austria, 1991.(extended abstract)
[6] Nearly elastic scattering and the trajectory approximation K. Burke, B. Gumhalter, and D.C. Langreth, Phys. Rev. B 47, 12852 (1993).
[7] Vibrational dephasing at surfaces: The role of cubic anharmonicity and Fermi resonances K. Burke, D.C. Langreth, M. Persson, and Z. Zhang, Phys. Rev. B. 47, 15869 (1993).
[8] Angle-resolved electron energy loss study of Al/Si(111) P. Akavoor, G.S. Glander,L.L. Kesmodel, and K. Burke, Phys. Rev. B 48, 12063 (1993).
[9] Crystallinity effects on the surface optical response in metals K. Burke and W. L. Schaich,Phys. Rev. B. 48, 14599 (1993).
[10] Limitations of the trajectory approximation in atom-surface scattering C. DiRubio, D.M. Goodstein, B.H. Cooper, and K. Burke, Phys. Rev. Lett. 73, 2768 (1994).
[11] Anomalous charge oscillations in the dynamical response of metals K. Burke and W.L. Schaich, Phys. Rev. B 49, 11397 (1994).
[12] Is the local spin density approximation exact for short-wavelength fluctuations? K. Burke, J.P. Perdew, and D.C. Langreth, Phys. Rev. Lett. 73, 1283 (1994).
[13] Validity of the extended electron-electron cusp condition K. Burke, J. C. Angulo, and J. P. Perdew, Phys. Rev. A 50, 297 (1994).
[14] Theory of the phonon dephasing mechanism for vibrational lineshapes at surfaces K. Burke, Z. Y. Zhang, M. Persson, and D. C. Langreth, in Inelastic Energy Transfer Interactions with Surfaces and Adsorbates, edited by B. Gumhalter, A. C. Levi, and F. Flores (World Scientific, Singapore, 1994). (Not refereed)
[15] Evolution operator and energy spectrum of a quasiclassical particle interacting with bosons: Application to atom-surface scattering B. Gumhalter, K. Burke and D.C. Langreth, Surf. Rev. and Lett. 1, 133 (1994). (Not refereed)
[16] Probing surface lattice dynamics with hyperthermal ion scattering D.M. Goodstein, C. A. DiRubio, B.H. Cooper, and K. Burke, Surf. Rev. and Lett. 1, 175 (1994). (Not refereed)
[17] Real space analysis of the exchange-correlation energy K. Burke and J. P. Perdew, Int. J. Quantum Chem. 56, 199 (1995).
[18] Escaping the spin-symmetry dilemma through a pair-density reinterpretation of spin density functional theory J.P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995).
[19] Density functionals and small interparticle separations in electronic systems K. Burke and J.P. Perdew, Mod. Phys. Lett. B 9, 829 (1995).
[20] Nonlocal density functionals for exchange and correlation: Theory and applications K. Burke, J. P. Perdew, and M. Levy, in Modern Density Functional Theory: A Tool for Chemistry, edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam, 1995).
[21] Developing surface probes for fun and profit K. Burke, in proceedings of the 1995 Society of Engineering Sciences Technical Meeting. (extended abstract)
[22] Comparison shopping for a gradient-corrected density functional J.P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996).
[23] Why the generalized gradient approximation works and how to go beyond it K. Burke, J.P. Perdew, and M. Ernzerhof, Int. J. Quantum Chem. 61, 287 (1997). 287 (1997).
[24] Long-Range Asymptotic Behavior of Ground-State Wavefunctions M. Ernzerhof, K. Burke, and J.P. Perdew, J. Chem. Phys. 105, 105 (1996).
[25] Improving energies by using exact electron densities K. Burke, J.P. Perdew, and M. Levy, Phys. Rev. A 53, R2915 (1996).
[26] Generalized gradient approximation made simple J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 1396 (1997) (E).
[27] Rationale for mixing exact exchange with density functional approximations J.P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
[28] Density functionals: where do they come from, why do they work? M. Ernzerhof, J.P. Perdew, and K. Burke, in Density Functional Theory, ed. R. Nalewajski, Spinger-Verlag, Berlin, 1996.
[29] Local and gradient-corrected density functionals John P. Perdew, K. Burke, and M. Ernzerhof, in Chemical Applications of Density-Functional Theory eds. B.B. Laird, R.B. Ross, and T. Ziegler, ACS Symposium Series 629 (ACS Books, Washington DC, 1996).
[30] Density functional theory, the exchange hole, and the molecular bond M. Ernzerhof, K. Burke, and J.P. Perdew, in Recent developments and applications in density functional theory, ed. J.M. Seminario (Elsevier, Amsterdam, 1996).
[31] Generalized gradient approximation for the exchange-correlation hole of a many electron system J.P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1996); 14999 (1998).
[32] On-top pair-density interpretation of spin-density functional theory, with applications to magnetism J.P. Perdew, M. Ernzerhof, K. Burke, and A. Savin, Int. J. Quantum Chem. 61, 197 (1997).
[33] Density-gradient analysis for density functional theory: Application to atoms A. Zupan, J.P. Perdew, K. Burke, and M. Caus'a, Int. J. Quantum Chem. 61, 835 (1997).
[34] Derivation of a generalized gradient approximation: The PW91 density functional K. Burke, J.P. Perdew, and Y. Wang, in Electronic Density Functional Theory: Recent Progress and New Directions eds. J.F. Dobson, G. Vignale, and M.P. Das (Plenum, NY, 1997), page 81.
[35] Coupling-constant dependence of atomization energies, M. Ernzerhof, J.P. Perdew, andK. Burke, Int. J. Quantum Chem. 64, 285 (1997).
[36] The adiabatic connection method: A non-empirical hybrid K. Burke, M. Ernzerhof, and J.P. Perdew, Chem. Phys. Lett. 265, 115 (1997).
[37] Distributions and averages of electron density parameters: Explaining the effects of gradient corrections A. Zupan, K. Burke, M. Ernzerhof, and J.P. Perdew, J. Chem. Phys. 106, 10184 (1997).
[38] Digging into the exchange-correlation energy: The exchange-correlation hole K. Burke in Electronic Density Functional Theory: Recent Progress and New Directions, eds. J.F. Dobson, G. Vignale, and M.P. Das (Plenum, NY, 1997), page 19.
[39] Mixing exact exchange with GGA: When to say when K. Burke, J.P. Perdew, and M. Ernzerhof, in Electronic Density Functional Theory: Recent Progress and New Directions eds. J.F. Dobson, G. Vignale, and M.P. Das (Plenum, NY, 1997), page 57.
[40] Why semi-local functionals work: Accuracy of the on-top hole density K. Burke, J.P. Perdew and M. Ernzerhof, J. Chem. Phys. 109, 3760 (1998).
[41] Virial exchange-correlation energy density in Hooke's atom K. C. Lam, F.G. Cruz, and K. Burke, Int. J. Quantum Chem. 69, 533 (1998).
[42] Why density-gradient corrections improve atomization energies and barrier heights, J.P. Perdew, M. Ernzerhof, A. Zupan, and K. Burke, in Adv. in Quantum Chem., edited by J. M. Seminario (Academic Press, NY, 1998).
[43] Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences J.P. Perdew, M. Ernzerhof, A. Zupan, and K. Burke, J. Chem. Phys. 108, 1522 (1998).
[44] Perdew, Burke, and Ernzerhof Reply J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 80, 891 (1998).
[45] Virial energy density in density functional theory F.G. Cruz, K.C. Lam, and K. Burke, J. Phys. Chem. A. 102, 4911 (1998).
[46] Unambiguous exchange-correlation energy density K. Burke, F.G. Cruz, and K.C. Lam, J. Chem. Phys. 109, 8161 (1998).
[47] Unambiguous exchange-correlation energy density for Hooke's atom K. Burke, F.G. Cruz, and K.C. Lam, Int. J. Quantum Chem. 70, 583 (1998).
[48] Two electrons in a magnetic field K. Burke, in Electron correlation dynamics in atomic collisions by J.H. McGuire. (Cambridge University Press, Cambridge, 1997), page 223.
[49] A guided tour of time-dependent density functional theory K. Burke and E.K.U. Gross, in Density functionals: Theory and applications, ed. D. Joubert (Springer, Berlin, 1998).
[50] Exact high-density limit of correlation potential for two-electron density S. Ivanov, K. Burke, and M. Levy, J. Chem. Phys. 110, 10262 (1999).
[51] Several theorems in time-dependent density functional theory P. Hessler, J. Park, and K. Burke, Phys. Rev. Lett. 82, 378 (1999).378 (1999); 5184 (1999) (E).
[52] A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory K. Burke, M. Petersilka, and E.K.U. Gross, in Recent Advances in Density Functional Methods, Vol III. eds. V. Barone, P. Fantucci, and A. Bencini. pp. 67-79. (World Scientific Press, 2002).
[53] Excitation energies from time-dependent density functional theory using exact and approximate functionals M. Petersilka, E.K.U. Gross, and K. Burke. Int. J. Quantum Chem. 80, 534 (2000).
[54] Total energy density as an interpretative tool M.H. Cohen, D. Frydel, K. Burke, and E. Engel, J. Chem. Phys. 113, 2990 (2000).
[55] Adiabatic connection from accurate wavefunction calculations D. Frydel, W.H. Terilla, and K. Burke, J. Chem. Phys. 112, 5292 (2000).
[56] The pair density in approximate density functionals: The hidden agent N.T. Maitra and K. Burke, in Many-electron Densities and Reduced Density Matrices, ed. Jerzy Cioslowski (Kluwer, 2000).
[57] Demonstration of initial-state dependence in time-dependent density-functional theory N.T. Maitra and K. Burke. Phys. Rev. A 63, 042501 (2001);039901 (2001) (E).
[58] Can optimized effective potentials be determined uniquely? S. Hirata, S. Ivanov, I. Grabowski, R. Bartlett, K. Burke, and J.D. Talman, J. Chem. Phys. 115,1635 (2001).
[59] Symmetry and degeneracy in density functional theory J. Katriel, F. Zahariev, and K. Burke, Int. J. Quantum Chem. 85, 432 (2001).
[60] Ten topical questions in time-dependent density functional theory N.T. Maitra, K. Burke, H. Appel, E.K.U. Gross, and R. van Leeuwen, in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr, ed. K.D. Sen. pp. 1186-1225. (World Scientific, 2001).
[61] Probing a cold surface with slow heavy-atom scattering: Experimental results and theoretical calculations T. Andersson, F. Althoff, P. Linde, S. Andersson, and K. Burke, Phys. Rev. B 65, 045409 (2002).
[62] Correlation in time-dependent density functional theory P. Hessler, N.T. Maitra, and K. Burke, J. Chem. Phys. 117, 72 (2002).
[63] Memory in time-dependent density functional theory N. T. Maitra, K. Burke, and C. Woodward, Phys. Rev. Letts. 89, 023002 (2002).
[64] On the Floquet formulation of time-dependent density functional theory N.T. Maitra and K.Burke, Chem. Phys. Letts. 359, 237 (2002).
[65] Scaling the spin densities separately in density functional theory R.J. Magyar, T.K. Whittingham, and K. Burke, Phys Rev A 022105 (2002).
[66] A Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120 R. J. Cave, K. Burke, and E. W. Castner Jr., J. Phys. Chem. A 106, 9294 (2002).
[67] What is time-dependent density functional theory? Successes and Challenges N.T. Maitra, A. Wasserman, and K.Burke, in Electron Correlations and Materials Properties 2, ed. A. Gonis, N. Kioussis, M. Ciftan, pg 285 (Kluwer/Plenum, 2003).
[68] Excitations in time-dependent density-functional theory H. Appel, E.K.U. Gross, and K. Burke, Phys. Rev. Lett. 90, 043005 (2003).
[69] Current-density functional theory of the response of solids N.T. Maitra, I. Souza, and K. Burke, Phys. Rev. B. 68, 045019 (2003).
[70] Testing the kinetic energy functional: Kinetic energy density as a density functional E. Sim, J. Larkin, K. Burke, and C.W. Bock, J. Chem. Phys. 118, 8140 (2003).
[71] Accurate adiabatic connection curve beyond the physical interaction strength R.J. Magyar, W. Terilla, and K. Burke, J. Chem. Phys. 119, 696 (2003).
[72] Comment on "Total energy method from many-body formulation" M. Fuchs, K. Burke, Y.M. Niquet, and X. Gonze, Phys. Rev. Lett. 90, 189701 (2003).
[73] Double excitations in time-dependent density functional theory linear response N.T. Maitra, F. Zhang, R.J. Cave and K. Burke, J. Chem. Phys. 120, 5932 (2004).
[74] Accurate Rydberg Excitations from Local Density Approximation A. Wasserman, N.T. Maitra, and K. Burke, Phys. Rev. Lett. 91, 263001 (2003).
[75] Rules for minimal atomic multipole expansion of molecular fields E.V. Tsiper and K. Burke, J. Chem. Phys. 120, 1153 (2004).
[76] Design of a grating-based thin-film filter for broadband spectropolarimetry D. Kim and K. Burke, Applied Optics 42, 6321 (2003).
[77] Adiabatic connection for near degenerate excited states F. Zhang and K. Burke, Phys. Rev. A 69, 052510 (2004).
[78] Continuum states from Time-dependent Density Functional Theory A. Wasserman, N.T. Maitra, and K. Burke, J. Chem. Phys. 122, 144103 (2005).
[79] A Dressed TDDFT Treatment of the 21Ag States of Butadiene and Hexatriene R.J. Cave, F. Zhang, N.T. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39 (2004).
[80] Density functional theory in one-dimension for contact-interacting fermions R.J. Magyar and K. Burke, Phys. Rev. A 70, 032508 (2004).
[81] Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation C.A. Ullrich and K. Burke, J. Chem. Phys. 121, 28 (2004).
[82] Lack of Hohenberg-Kohn theorem for excited states R. Gaudoin and K. Burke, Phys. Rev. Lett. 93, 173001 (2004).
[83] Relations between coordinate-and potential-scaling in the high density limit T. K. Whittingham and K. Burke, J. Chem. Phys. 122, 134108 (2005).
[84] Time-dependent density functional theory: Past, present, and future K. Burke, Jan Werschnik, and E.K.U. Gross, J. Chem. Phys. 123, 062206 (2005).
[85] Density Functional Theory of the Electrical Conductivity of Molecular Devices K. Burke, Roberto Car, and Ralph Gebauer, Phys. Rev. Lett. 94, 146803 (2005).
[86] Describing static correlation in bond dissociation by Kohn-Sham density functional theory M. Fuchs, Y.-M. Niquet, X. Gonze, and K. Burke, J. Chem. Phys. 122, 094116 (2005).
[87] Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula M. Koentopp, K. Burke, and F. Evers, Phys. Rev. B rapid comm. 73, 121403 (2006).
[88] Coordinate scaling in time-dependent current density functional theory M. Dion and K. Burke (2005), Phys. Rev. A 72, 020502 (2005).
[89] Rydberg transition frequencies from the Local Density Approximation A. Wasserman and K. Burke, Phys. Rev. Lett. 95, 163006 (2005).
[90] Exact conditions in TDDFT K. Burke, Lect. Notes Phys. 706, 181 (2006).
[91] Basics of TDDFT E.K.U. Gross and K. Burke, Lect. Notes Phys. 706, 1 (2006).
[92] Kohn-Sham master equation approach to transport through single molecules R. Gebauer, K. Burke, and R. Car, Lect. Notes Phys. 706, 463 (2006).
[93] Scattering amplitudes from TDDFT A. Wasserman and K. Burke, Lect. Notes Phys. 706, 493 (2006).
[94] Self-interaction errors in density functional calculations of electronic transport C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. 95, 146402 (2005).
[95] Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals A. Scherz, E.K.U. Gross, H. Appel, C. Sorg, K. Baberschke, H. Wende, and K. Burke, Phys. Rev. Lett. 95, 253006 (2005).
[96] Time-dependent density functional theory in quantum chemistry F. Furche and K. Burke, in Annual Reports in Computational Chemistry, Vol 1 ed. D. Spellmeyer, ch. 2 pp. 19-30 (2005).
[97] Double-Pole Approximation in Time-Dependent Density Functional Theory H. Appel, E. K. U. Gross, and K. Burke, Int. J. Quantum Chem. 106, 2840 (2006).
[98] The quantum defect: the true measure of time-dependent density-functional results for atoms M. van Faassen and K. Burke, J. Chem. Phys. 124 094102 (2006).
[99] Relevance of the slowly-varying electron gas to atoms, molecules, and solids J. P. Perdew, L. A. Constantin, E. Sagvolden, and K. Burke, Phys. Rev. Lett. 97, 223002 (2006).
[100] A new challenge for time-dependent density-functional theory M. van Faassen and K. Burke, Chem. Phys. Lett. 431, 410 (2006).
[101] Pride, Prejudice, and Penury of ab initio transport calculations for single molecules F. Evers and K. Burke, arxiv.org/cond-mat/0610413
[102] Excited states from time-dependent density functional theory P. Elliott, K. Burke and F. Furche, arxiv.org/cond-mat/0703590
[103] Density functional calculations of nanoscale conductance M. Koentopp, C. Chang, K. Burke and R. Car, arxiv.org/cond-mat/0703591

Edited books

[1] Time-dependent density functional theory, edited by M. Marques, C.A. Ullrich, F. Noguiera, A. Rubio, K. Burke, and E.K.U. Gross (Springer, Heidelberg, 2006).