Details
| Original language | English |
|---|---|
| Article number | e1802074 |
| Journal | Molecular physics |
| Volume | 118 |
| Issue number | 21-22 |
| Publication status | Published - 6 Aug 2020 |
Abstract
The correct treatment of water and in particular liquid water is of central importance for the success of a quantum chemical method. The present study asks the question in how far the Car-Parrinello molecular dynamics method using the Becke-Lee-Yang-Parr functional is able to model liquid water. This question was asked before, but some recent publications contradict earlier work. The answer obtained in the present study supports a very conservative picture.
Keywords
- classical motion of nuclei, density functional theory, Water
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
- Biophysics
- Biochemistry, Genetics and Molecular Biology(all)
- Molecular Biology
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Molecular physics, Vol. 118, No. 21-22, e1802074, 06.08.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Some simple facts about water
T2 - CPMD simulation
AU - Frank, Irmgard
PY - 2020/8/6
Y1 - 2020/8/6
N2 - The correct treatment of water and in particular liquid water is of central importance for the success of a quantum chemical method. The present study asks the question in how far the Car-Parrinello molecular dynamics method using the Becke-Lee-Yang-Parr functional is able to model liquid water. This question was asked before, but some recent publications contradict earlier work. The answer obtained in the present study supports a very conservative picture.
AB - The correct treatment of water and in particular liquid water is of central importance for the success of a quantum chemical method. The present study asks the question in how far the Car-Parrinello molecular dynamics method using the Becke-Lee-Yang-Parr functional is able to model liquid water. This question was asked before, but some recent publications contradict earlier work. The answer obtained in the present study supports a very conservative picture.
KW - classical motion of nuclei
KW - density functional theory
KW - Water
UR - http://www.scopus.com/inward/record.url?scp=85089099597&partnerID=8YFLogxK
U2 - 10.1080/00268976.2020.1802074
DO - 10.1080/00268976.2020.1802074
M3 - Article
AN - SCOPUS:85089099597
VL - 118
JO - Molecular physics
JF - Molecular physics
SN - 0026-8976
IS - 21-22
M1 - e1802074
ER -