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TDDFT excited states: challenges & solutions

It is now well-established that time-dependent density functional theory (TDDFT) vertical excitation energies determined using local exchange-correlation functionals break down completely when the degree of spatial overlap between the relevant occupied and unoccupied orbitals drops too low. In this talk, we highlight the far-reaching implications of this observation for the calculation of excited state potential energy surfaces and show that it can also provide a useful perspective for understanding why simple chemical changes can lead to a significant reduction in TDDFT accuracy. The problems are essentially eliminated using a Coulomb-attenuated functional

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Tozer, David
Date: 2010 July 7
Abstract: It is now well-established that time-dependent density functional theory (TDDFT) vertical excitation energies determined using local exchange-correlation functionals break down completely when the degree of spatial overlap between the relevant occupied and unoccupied orbitals drops too low. In this talk, we highlight the far-reaching implications of this observation for the calculation of excited state potential energy surfaces and show that it can also provide a useful perspective for understanding why simple chemical changes can lead to a significant reduction in TDDFT accuracy. The problems are essentially eliminated using a Coulomb-attenuated functional
Format: video/H263
audio/mpeg
Citation: Tozer, D. (2010). TDDFT excited states: challenges & solutions. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 6 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1711
Document access: http://hdl.handle.net/10256.1/1711
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: TDDFT excited states: challenges & solutions
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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