Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals-Reference-Cited by-同舟云学术

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Published:2017 Issue:5 Volume:8 Page:3554-3565
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Ruiz Pestana Luis¹²³⁴^ORCID,Mardirossian Narbe⁵⁶⁷³⁴^ORCID,Head-Gordon Martin⁵⁶⁷³⁴,Head-Gordon Teresa¹²³⁴⁵^ORCID

Affiliation:

1. Chemical Sciences Division

2. Lawrence Berkeley National Laboratory

3. Berkeley

4. USA

5. Kenneth S. Pitzer Center for Theoretical Chemistry

6. Department of Chemistry

7. University of California

Abstract

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm⁻³ or 1 atm).

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/SC/C6SC04711D

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