Item


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

Author: Kimihiko, Hirao
Date: 2010 July 6
Abstract: 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
Format: video/H263
audio/mpeg
Citation: 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
Document access: http://hdl.handle.net/10256.1/1686
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Recent advances in LC-DFT
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

Subjects

Authors