Atomic and Molecular Spectroscopy

Internet Resources

[53] The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. (GAMESS: GAMESS-UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoeffel, P. Sherwood, and R.J. Harrison, with contributions from R.D. Amos, R.J. Buenker, H. van Dam, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, A.P. Rendell, V.R. Saunders, A. Stone and D. Tozer. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.. (GAMESS-UK:

Density functionals and their implementations

[97] J.P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple”, Phys. Rev. Lett.  77, 3865-3868 (1996).

[104] C. J. Umrigar and Xavier Gonze, “Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series”, Phys. Rev. A  50, 3827-3837 (1994).

Ab initio software packages

[121] X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D.C. Allan, “First-principles computation of material properties: the ABINIT software project”, Computational Materials Science 25, 478-492 (2002).

[122] M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio, “octopus: a first principles tool for excited states electron-ion dynamics”, Comp. Phys. Comm. 151, 60 (2003).

Pseudopotential methods

[124] G. Onida, L. Reining, and A. Rubio, “Electronic excitations: density-functional versus many-body Green's-function approaches”, Rev. Mod. Phys.  74, 601 (2002).

Orbital-Dependent Functionals and Exact-Exchange Methods

[155] John P. Perdew and Michael R. Norman, “Electron removal energies in Kohn-Sham density-functional theory”, Phys. Rev. B  26, 5445-5450 (1982); S.B. Trickey, Comment on “Electron removal energies in Kohn-Sham density-functional theory, Phys. Rev. B  30, 3523-3524 (1984); John P. Perdew and Michael R. Norman, Reply to “Comment on ‘Electron removal energies in Kohn-Sham density-functional theory, Phys. Rev. B  30, 3525-3526 (1984).

[157] James D. Talman, “A program to compute variationally optimized effective atomic potentials”, Comput. Phys. Commun.  54, 85-94 (1989); This article and the program ATOMOPM (Cat. # ABHT) can be obtained over the Internet from the following URL address

[167] Andreas Görling and Mel Levy, “Requirements for correlation energy density functionals from coordinate transformations”, Phys. Rev. A  45, 1509-1517 (1992).

[168] Andreas Görling, “Symmetry in density-functional theory”, Phys. Rev. A  47, 2783-2799 (1993).

[169] Andreas Görling and Mel Levy, “Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion”, Phys. Rev. B  47, 13105-13113 (1993).

[170] Andreas Görling and Mel Levy, “Exact Kohn-Sham scheme based on perturbation theory”, Phys. Rev. A  50, 196-204 (1994).

[171] Andreas Görling and Mel Levy, “DFT Ionization Formulas and a DFT Perturbation Theory for Exchange and Correlation, Through Adiabatic Connection”, Int. J. Quantum Chem: Quantum Chem. Symp. 29, 93-108 (1995).

[172] Mark E. Casida, “Generalization of the Optimized Effective Potential Model to Include Electron Correlation: A Variational Derivation of the Sham--Schluter Equation for the Exact Exchange-Correlation Potential”, Phys. Rev. A  51, 2505 (1995);

Generalization of the Optimized Effective Potential Model to Include Electron Correlation: A Variational Derivation of the Sham--Schluter Equation for the Exact Exchange-Correlation Potential

[173] Mel Levy and Andreas Görling, “Bounds for the exchange and correlation potentials”, Phys. Rev. A  51, 2851-2856 (1995).

[174] A. Savin, C. J. Umrigar, and Xavier Gonze, “Relationship of Kohn-Sham eigenvalues to excitation energies”, Chem. Phys. Lett. 288, 391-395 (1998).

[175] Claudia Filippi, C. J. Umrigar, and Xavier Gonze, “Excitation energies from density functional perturbation theory”, Journal of Chemical Physics  107, 9994-10002 (1997).

[176] Andreas Görling, “New KS Method for Molecules Based on an Exchange Charge Density Generating the Exact Local KS Exchange Potential”, Phys. Rev. Lett.  83, 5459-5462 (1999).

[177] Fabio Della Sala and Andreas Görling, “Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules”, Journal of Chemical Physics  115, 5718-5732 (2001).

[182] Tobias Grabo and T. Kreibich, S. Kurth, E.K.U.  Gross, “ Orbital functionals in density functional theory: the optimized effective potential method”, in Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation (Advances in Condensed Matter Science), pp. 203-311, edited by Vladimir I. Anisimov, (Taylor & Francis, London , 2000);

[185] So Hirata, Stanislav Ivanov, Ireneusz Grabowski, Rodney J. Bartlett, Kieron Burke, and James D. Talman, “Can optimized effective potentials be determined uniquely?”, Journal of Chemical Physics  115, 1635-1649 (2001).

[186] Sébastien Hamel, Mark E. Casida, and Dennis R. Salahub, “Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction”, Journal of Chemical Physics  116, 8276-8291 (2002);

[187] Sébastien Hamel, Patrick Duffy, Mark E. Casida, and Dennis R. Salahub, “Kohn-Sham orbitals and orbital energies: fictitious constructs but good approximations all the same”, Journal of Electron Spectroscopy and Related Phenomena 123, 345-363 (2002).

[188] Fabio Della Sala and Andreas Görling, “The asymptotic behavior of the Kohn-Sham exchange potential”, Phys. Rev. Lett. 89, 033003 (2002).

[191] Fabio Della Sala and Andreas Görling, “Excitation energies using an effective exact-exchange Kohn-Sham potential for molecules”, Int. J. Quantum Chem.  91, 131-138 (2003).

[192] Fabio Della Sala and Andreas Görling, “Open-shell Localized Hartree-Fock approach for an efficient effective exact-excahnge Kohn-Sham treatment of open-shell atoms and molecules”, Journal of Chemical Physics  118, 10439 (2003).

Density-Functional Theory of Excited States

[193] E.K.U.  Gross, L. N. Oliveira, and W. Kohn, “Rayleigh-Ritz variational principle for ensembles of fractionally occupied states”, Phys. Rev. A  37, 2805-2808 (1988).

[194] E.K.U.  Gross, L. N. Oliveira, and W. Kohn, “Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism”, Phys. Rev. A  37, 2809 (1988).

[195] L. N. Oliveira, E.K.U.  Gross, and W. Kohn, “Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom”, Phys. Rev. A  37, 2821-2833 (1988).

[196] Andreas Görling, “Density-functional theory for excited states”, Phys. Rev. A  54, 3912-3915 (1996).

[198] Andreas Görling, “Exact exchange-correlation kernel for dynamic response properties and excitation energies in density-functional theory”, Phys. Rev. A  57, 3433-3436 (1998).

[199] Andreas Görling, “Exact exchange kernel for time-dependent density-functional theory”, Int. J. Quantum Chem.  69, 265 (1998).

[202] Andreas Görling, “Proper Treatment of Symmetries and Excited States in a Computationally Tractable Kohn-Sham Method”, Phys. Rev. Lett.  85, 4229-4232 (2000).

[203] N.I. Gidopoulos, P.G. Papaconstantinou, and E.K.U.  Gross, “Spurious Interactions, and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States”, Phys. Rev. Lett.  88, 033003-1 (2002).

Time-Dependent Density-Functional Theory

[205] Erich Runge and E.K.U.  Gross, “Density-Functional Theory for Time-Dependent Systems”, Phys. Rev. Lett.  52, 997-1000 (1984).

[206] E.K.U.  Gross and Walter Kohn, “Local density-functional theory of frequency-dependent linear response”, Phys. Rev. Lett.  55, 2850-2852 (1985).

[207] E.K.U.  Gross, C.A. Ullrich, and U.J. Gossmann, “Density Functional Theory of Time-Dependent Systems”, in Density Functional Theory , p. 149, edited by E.K.U.  Gross and R.M. Dreizler (Plenum Press, New York , 1995).

[208] Mark E. Casida “Time-dependent density-functional response theory for molecules”, in Recent Advances in Density Functional Methods, Part I , p. 155, edited by D.P. Chong (World Scientific, Singapore , 1995);

[209] C. A. Ullrich, U. J. Gossmann, and E.K.U.  Gross, “Time-Dependent Optimized Effective Potential”, Phys. Rev. Lett.  74, 872-875 (1995).

[210] Mark E. Casida “Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals”, in Recent Developments and Applications of Modern Density Functional Theory , p. 391, edited by J.M. Seminario (Elsevier, Amsterdam , 1996);

[211] M. Petersilka, U. J. Gossmann, and E.K.U.  Gross, “Excitation Energies from Time-Dependent Density-Functional Theory”, Phys. Rev. Lett.  76, 1212-1215 (1996).

[214] Andreas Görling, “Time-dependent Kohn-Sham formalism”, Phys. Rev. A  55, 2630-2639 (1997).

[217] Mark E. Casida, Christine Jamorski, Kim C. Casida, and Dennis R. Salahub, “Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold”, Journal of Chemical Physics  108, 4439-4449 (1998);

[218] K. Burke and E.K.U.  Gross, “A guided tour of time dependent density functional theory ”, in Density functionals: Theory and applications , edited by D. Joubert (Springer, Berlin , 1998);

[219] X. Gonze and M. Scheffler, “Exchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory”, Phys. Rev. Lett.  82, 4416-4419 (1999).

[221] J. Guan, Mark E. Casida, and Dennis R. Salahub, “Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules”, J. Molec. Structure (Theochem) 527, 229 (2000);

[222] M. Petersilka, E.K.U.  Gross, and K. Burke, “Excitation energies from time-dependent density functional theory using exact and approximate functionals”, Int. J. Quantum Chem.  80, 534 (2000);

[223] T. Grabo, M. Petersilka, and E.K.U.  Gross, “Molecular excitation energies from time-dependent density-functional theory”, J. Molec. Structure (Theochem)  501, 353 (2000);

[224] K. Burke, M. Petersilka, and E.K.U.  Gross, “A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory ”, in Recent Advances in Density Functional Methods , vol. III, pp. 67-79, edited by V. Barone, P. Fantucci, and A. Bencini, (World Scientific Press , 2000);

[225] H. Heinze, Andreas Görling, and N. Rösch, “An efficient method for calculating molecular excitation energies by time-dependent density-functional theory”, Journal of Chemical Physics  113, 2088 (2000).

[226] M. Stener, P. Decleva, and Andreas Görling, “The role of exchange and correlation in time-dependent density-functional theory for photoionization”, Journal of Chemical Physics  114, 7816-7829 (2001).

[229] Mark E. Casida, “Jacob's ladder for time-dependent density-functional theory: Some rungs on the way to photchemical heaven ”, in Accurate Description of Low-Lying Molecular States and Potential Energy Surfaces, ACS Symposium Series 828 (Proceedings of ACS Symposium, San Diego, Calif., 2001), pp. 199-220, edited by Mark R. Hoffmann and Kenneth G. Dyall (ACS Press, Washington, D.C. , 2002);

[230] H. Appel, E.K.U.  Gross, and K. Burke, “Excitations in Time-Dependent Density-Functional Theory”, Phys. Rev. Lett.  90, 043005-1 (2003).

[231] M.A.L. Marques and E.K.U.  Gross, “Time-Dependent Density Functional Theory ”, in A Primer in Density-Functional Theory , edited by C. Fiolhais, F. Nogueira, and M.A.L. Marques, Lecture Notes in Physics , vol. 620, p. 144, (Springer, Berlin , 2003);

[232] M.A.L. Marques and E.K.U.  Gross, “Time-dependent density functional theory ”, To appear in Annu. Rev. Phys. Chem.  (2004);

*Mixed-space formalism for the dielectric response in periodic systems X. Blase, Angel Rubio, Steven G. Louie, and Marvin L. Cohen Phys. Rev. B 52, R2225?R2228 (1995)

Ab initio Calculations for the Polarizabilities of Small Semiconductor Clusters Igor Vasiliev, Serdar Öğüt, and James R. Chelikowsky Phys. Rev. Lett. 78, 4805?4808 (1997)

Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems Jiqiang Chen, J. B. Krieger, and Yan Li,G. J. Iafrate Phys. Rev. A 54, 3939?3947 (1996)