Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials-Reference-Cited by-同舟云学术

Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials

Published:2022 Issue:5 Volume:13 Page:1492-1503
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Li Musen¹^ORCID,Kobayashi Rika²^ORCID,Amos Roger D.²^ORCID,Ford Michael J.³^ORCID,Reimers Jeffrey R.¹³^ORCID

Affiliation:

1. International Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University, Shanghai 200444, China

2. ANU Supercomputer Facility, Leonard Huxley Bldg. 56, Mills Rd, Canberra, ACT, 2601, Australia

3. University of Technology Sydney, School of Mathematical and Physical Sciences, Ultimo, New South Wales 2007, Australia

Abstract

Spectroscopic transitions in materials that involve charge transfer require asymptotically corrected density functionals. As most transitions do have some charge transfer character, use of such methods are generally warranted.

Funder

National Computational Infrastructure

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D1SC03738B

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