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Recent advances in LC-DFT

DFT is one of the most widely used quantum chemical methods, and it enables us to obtain reasonable chemical properties with an effectively short computational time. Recently, there has been considerable interest in the development and assessment of the new hybrid functional based on the long-range correction (LC) scheme. The exchange functional is partitioned with respect to the inter-electronic separation into long-range and short-range parts using a standard error function. LC solves many of the DFT problems: LC remedies the underestimation of Rydberg excitation energies and corresponding oscillator strengths, the poor reproduction of CT excitations in TD-DFT calculations, and the overestimation of linear and nonlinear polarizabilities of long-chain molecules in CP-DFT calculations. LC is reliable in the calculation of HOMO-LUMO gaps. Moreover, LC successfully provided a good description of van der Waals interactions as well as accurate reaction enthalpies and barrier heights

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Autor: Kimihiko, Hirao
Data: 6 juliol 2010
Resum: DFT is one of the most widely used quantum chemical methods, and it enables us to obtain reasonable chemical properties with an effectively short computational time. Recently, there has been considerable interest in the development and assessment of the new hybrid functional based on the long-range correction (LC) scheme. The exchange functional is partitioned with respect to the inter-electronic separation into long-range and short-range parts using a standard error function. LC solves many of the DFT problems: LC remedies the underestimation of Rydberg excitation energies and corresponding oscillator strengths, the poor reproduction of CT excitations in TD-DFT calculations, and the overestimation of linear and nonlinear polarizabilities of long-chain molecules in CP-DFT calculations. LC is reliable in the calculation of HOMO-LUMO gaps. Moreover, LC successfully provided a good description of van der Waals interactions as well as accurate reaction enthalpies and barrier heights
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Cita: Kimihiko, H. (2010). Recent advances in LC-DFT. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 3 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1686
Accés al document: http://hdl.handle.net/10256.1/1686
Llenguatge: eng
Editor: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Col·lecció: IX Girona Seminar
Drets: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
URI Drets: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Matèria: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Títol: Recent advances in LC-DFT
Tipus: info:eu-repo/semantics/lecture
Repositori: DUGiMedia

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