## References

### Ab initio software packages

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

### Orbital-Dependent Functionals and Exact-Exchange Methods

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[157] , “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 http://www.cpc.cs.qub.ac.uk/cpc/cgi-bin/list_summary.pl?CatNumber=ABHT.

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

[171] Andreas Görling and , “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); http://zurbaran.ujf-grenoble.fr/PERSONNEL/LEDSS7/casida/research/complete.html

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

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

[175] , , 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] 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] and , , , “ 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 , (Taylor & Francis, London , 2000);

[185] , , , , Kieron Burke, and , “Can optimized effective potentials be determined uniquely?”, Journal of Chemical Physics  115, 1635-1649 (2001).

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[187] , , Mark E. Casida, and , “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] and Andreas Görling, “The asymptotic behavior of the Kohn-Sham exchange potential”, Phys. Rev. Lett. 89, 033003 (2002).

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

[192] 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

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

[195] , E.K.U.  Gross, and , “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] , , 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

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[207] E.K.U.  Gross, , and , “Density Functional Theory of Time-Dependent Systems”, in Density Functional Theory , p. 149, edited by and (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 (World Scientific, Singapore , 1995); http://zurbaran.ujf-grenoble.fr/PERSONNEL/LEDSS7/casida/research/complete.html

[209] , , 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 (Elsevier, Amsterdam , 1996); http://zurbaran.ujf-grenoble.fr/PERSONNEL/LEDSS7/casida/research/complete.html

[211] , , 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, , , and , “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); http://zurbaran.ujf-grenoble.fr/PERSONNEL/LEDSS7/casida/research/complete.html

[218] K. Burke and , “A guided tour of time dependent density functional theory ”, in Density functionals: Theory and applications , edited by (Springer, Berlin , 1998); http://dft.rutgers.edu/pubs/publist.html#BG98

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

[221] , Mark E. Casida, and , “Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules”, J. Molec. Structure (Theochem) 527, 229 (2000); http://zurbaran.ujf-grenoble.fr/PERSONNEL/LEDSS7/casida/research/complete.html

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[224] K. Burke, , and , “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 , , and , (World Scientific Press , 2000); http://dft.rutgers.edu/pubs/BPG00.ps

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

[226] , , 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 and (ACS Press, Washington, D.C. , 2002); http://zurbaran.ujf-grenoble.fr/PERSONNEL/LEDSS7/casida/research/complete.html

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[231] M.A.L. Marques and , “Time-Dependent Density Functional Theory ”, in A Primer in Density-Functional Theory , edited by , , and , Lecture Notes in Physics , vol. 620, p. 144, (Springer, Berlin , 2003); http://cfc.fis.uc.pt/public.php?ano=2003

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*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)