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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

Autor: Tozer, David
Data: 7 juliol 2010
Resum: 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
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Cita: 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
Accés al document: http://hdl.handle.net/10256.1/1711
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: TDDFT excited states: challenges & solutions
Tipus: info:eu-repo/semantics/lecture
Repositori: DUGiMedia

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