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Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel

Bibliographic reference Gruening, Myrta ; Gonze, Xavier. Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel. In: Physical review. B, Condensed matter and materials physics, Vol. 76, no. 3, p. 035126 : 1-6 (2007)
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  1. M. E. Casida, Recent Advances in Density Functional Methods (1995)
  2. M. E. Casida, Recent Developments and Applications of Modern Density Functional Theory (1996)
  3. Grabo T., Petersilka M., Gross E.K.U., Molecular excitation energies from time-dependent density functional theory, 10.1016/s0166-1280(99)00445-5
  4. Runge Erich, Gross E. K. U., Density-Functional Theory for Time-Dependent Systems, 10.1103/physrevlett.52.997
  5. Gross E. K. U., Kohn Walter, Local density-functional theory of frequency-dependent linear response, 10.1103/physrevlett.55.2850
  6. Gross E. K. U., Kohn Walter, Local Density-Functional Theory of Frequency-Dependent Linear Response, 10.1103/physrevlett.57.923.2
  7. Sun Yuming, Dai Zhenhong, Wang Weitian, Sun Yuanping, A TDDFT study on the excitation of P700, 10.1016/j.cplett.2006.11.090
  8. Raty J.Y., Galli G., Optical properties and structure of nanodiamonds, 10.1016/j.jelechem.2004.10.032
  9. W. Kohn, Phys. Rev., 140, 1133 (1965)
  10. Tozer David J., Handy Nicholas C., Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities, 10.1063/1.477711
  11. Casida Mark E., Salahub Dennis R., Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra, 10.1063/1.1319649
  12. Grüning Myrta, Gritsenko Oleg V., van Gisbergen Stan J. A., Jan Baerends Evert, On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies, 10.1063/1.1476007
  13. Filippi Claudia, Umrigar C. J., Gonze Xavier, Excitation energies from density functional perturbation theory, 10.1063/1.475304
  14. Savin A., Umrigar C.J., Gonze Xavier, Relationship of Kohn–Sham eigenvalues to excitation energies, 10.1016/s0009-2614(98)00316-9
  15. van Gisbergen S. J. A., Kootstra F., Schipper P. R. T., Gritsenko O. V., Snijders J. G., Baerends E. J., Density-functional-theory response-property calculations with accurate exchange-correlation potentials, 10.1103/physreva.57.2556
  16. Botti Silvana, Schindlmayr Arno, Sole Rodolfo Del, Reining Lucia, Time-dependent density-functional theory for extended systems, 10.1088/0034-4885/70/3/r02
  17. Godby R. W., Schlüter M., Sham L. J., Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron, 10.1103/physrevlett.56.2415
  18. Grüning Myrta, Marini Andrea, Rubio Angel, Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators, 10.1063/1.2189226
  19. Grüning Myrta, Marini Andrea, Rubio Angel, Effect of spatial nonlocality on the density functional band gap, 10.1103/physrevb.74.161103
  20. Kim Yong-Hoon, Görling Andreas, Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel, 10.1103/physrevlett.89.096402
  21. Marini Andrea, Del Sole Rodolfo, Rubio Angel, Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra, 10.1103/physrevlett.91.256402
  22. Sottile Francesco, Olevano Valerio, Reining Lucia, Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory, 10.1103/physrevlett.91.056402
  23. von Barth Ulf, Dahlen Nils Erik, van Leeuwen Robert, Stefanucci Gianluca, Conserving approximations in time-dependent density functional theory, 10.1103/physrevb.72.235109
  24. Tokatly I. V., Pankratov O., Many-Body Diagrammatic Expansion in a Kohn-Sham Basis: Implications for Time-Dependent Density Functional Theory of Excited States, 10.1103/physrevlett.86.2078
  25. Wannier Gregory H., The Structure of Electronic Excitation Levels in Insulating Crystals, 10.1103/physrev.52.191
  26. R. Knox, Solid State Physics, Suppl. 5, Theory of Excitons (1963)
  27. Slater J. C., Shockley W., Optical Absorption by the Alkali Halides, 10.1103/physrev.50.705
  28. N. W. Ashcroft, Solid State Physics (1976)
  29. Kohn W., Analytic Properties of Bloch Waves and Wannier Functions, 10.1103/physrev.115.809
  30. Brouder Christian, Panati Gianluca, Calandra Matteo, Mourougane Christophe, Marzari Nicola, Exponential Localization of Wannier Functions in Insulators, 10.1103/physrevlett.98.046402
  31. Gonze Xavier, Stumpf Roland, Scheffler Matthias, Analysis of separable potentials, 10.1103/physrevb.44.8503
  32. T. Kato, Perturbation Theory for Linear Operators (1966)
  33. Gonze X., Scheffler M., Exchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory, 10.1103/physrevlett.82.4416