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Abstract:

A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation. © 2018 the Owner Societies.

Registro:

Documento: Artículo
Título:Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
Autor:Fuks, J.I.; Lacombe, L.; Nielsen, Sø.E.B.; Maitra, N.T.
Filiación:Departamento de Física and IFIBA, FCEN, Universidad de Buenos Aires, Ciudad Universitaria Pab. I, Ciudad de Buenos Aires, C1428EHA, Argentina
Department of Physics and Astronomy, Hunter College, Graduate Center, City University of New York, 695 Park Avenue, New York, NY 10065, United States
Max Planck Institute for the Structure and Dynamics of Matter, Center for Free-Electron Laser Science, Luruper Chaussee 149, Hamburg, 22761, Germany
Año:2018
Volumen:20
Número:41
Página de inicio:26145
Página de fin:26160
DOI: http://dx.doi.org/10.1039/c8cp03957g
Título revista:Physical Chemistry Chemical Physics
Título revista abreviado:Phys. Chem. Chem. Phys.
ISSN:14639076
CODEN:PPCPF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v20_n41_p26145_Fuks

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Citas:

---------- APA ----------
Fuks, J.I., Lacombe, L., Nielsen, Sø.E.B. & Maitra, N.T. (2018) . Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT. Physical Chemistry Chemical Physics, 20(41), 26145-26160.
http://dx.doi.org/10.1039/c8cp03957g
---------- CHICAGO ----------
Fuks, J.I., Lacombe, L., Nielsen, Sø.E.B., Maitra, N.T. "Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT" . Physical Chemistry Chemical Physics 20, no. 41 (2018) : 26145-26160.
http://dx.doi.org/10.1039/c8cp03957g
---------- MLA ----------
Fuks, J.I., Lacombe, L., Nielsen, Sø.E.B., Maitra, N.T. "Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT" . Physical Chemistry Chemical Physics, vol. 20, no. 41, 2018, pp. 26145-26160.
http://dx.doi.org/10.1039/c8cp03957g
---------- VANCOUVER ----------
Fuks, J.I., Lacombe, L., Nielsen, Sø.E.B., Maitra, N.T. Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT. Phys. Chem. Chem. Phys. 2018;20(41):26145-26160.
http://dx.doi.org/10.1039/c8cp03957g