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Content archived on 2024-06-11

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

Objective



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.

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Programme(s)

Topic(s)

Call for proposal

Data not available

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

LUND UNIVERSITY
EU contribution
No data
Address
14 A,Solvegatan 14 A
223 62 LUND
Sweden
Total cost
No data

Participants (1)