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Contenido archivado el 2024-06-11

Excitation energies in molecules and solids with strong correlation using many-body perturbation theory and time-dependent density-functional theory

Objetivo



The work for my Ph.D. was mainly concerned with different aspects of density-functional theory (DFT), which presently is the dominating method for quantitative calculations of the electronic properties of solids and large molecules. Within this context, the closest competitor to DFT is many-body perturbation theory (MBPT).
In this proposal we suggest i) A new method for improving existing density-functional calculations. The method is based on an accurate modeling of the exchange-correlation hole in real space. ii) A new method for improving on the dynamically-screened exchange approximation which presently is the dominating scheme within MBPT. Our new method is based on dividing the Coulomb interaction in a long-ranged but weak part and strong but short-ranged part. The method accounts for eletron-hole and hole-hole interactions. iii) We have derived a relation connecting time-dependent DFT to time-dependent MBPT. The relation can and will be used to obtain successively better approximations within DFT.

Ámbito científico (EuroSciVoc)

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Programa(s)

Tema(s)

Convocatoria de propuestas

Datos no disponibles

Régimen de financiación

RGI - Research grants (individual fellowships)

Coordinador

LUND UNIVERSITY
Aportación de la UE
Sin datos
Dirección
14 A,Solvegatan 14 A
223 62 LUND
Suecia
Coste total
Sin datos

Participantes (1)