London dispersion forces without density distortion: a path to first principles inclusion in density functional theory-Reference-Cited by-同舟云学术

London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

Published:2020 Issue: Volume:224 Page:145-165
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Kooi Derk Pieter¹²³⁴⁵^ORCID,Gori-Giorgi Paola¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry & Pharmaceutical Sciences

2. Amsterdam Institute of Molecular and Life Sciences (AIMMS)

3. Faculty of Science

4. Vrije Universiteit

5. 1081HV Amsterdam

Abstract

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00056F

Reference31 articles.

1. Universal nature of van der Waals forces for Coulomb systems

2. Van der Waals density functional theory with applications

3. van der Waals forces in density functional theory: a review of the vdW-DF method

4. Theory and practice of modeling van der Waals interactions in electronic-structure calculations

5. van der Waals density functional for solids

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. DFT studies of aggregation induced energy splitting and excitonic diversification in benzene and anthracene multimers;Chemical Physics;2022-10

2. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science;Physical Chemistry Chemical Physics;2022

3. Diffusion quantum Monte Carlo study of argon dimer;Electronic Structure;2021-06-01

4. Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules;Journal of Chemical Theory and Computation;2021-03-10