The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations-Reference-Cited by-同舟云学术

The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

Published:2015 Issue:1 Volume:17 Page:365-375
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fang Changming¹²³⁴,Li Wun-Fan¹²³⁴,Koster Rik S.¹²³⁴,Klimeš Jiří⁵⁶⁷⁸,van Blaaderen Alfons¹²³⁴,van Huis Marijn A.¹²³⁴

Affiliation:

1. Debye Institute for Nanomaterials Science and Center for Extreme Matter and Emergent Phenomena

2. Utrecht University

3. 3584 CC Utrecht

4. The Netherlands

5. University of Vienna

6. Faculty of Physics and Center for Computational Materials Science

7. A-1090 Vienna

8. Austria

Abstract

Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04202F

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