Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 39, Issue 19, Pages 1192-1199Publisher
WILEY
DOI: 10.1002/jcc.25179
Keywords
-
Categories
Funding
- FLAGSHIP [hp170241]
- RIKEN [hp160225]
- MEXT KAKENHI [17K04758]
- JSPS KAKENHI [16K21094]
- Grants-in-Aid for Scientific Research [17K04758, 17K05748] Funding Source: KAKEN
Ask authors/readers for more resources
A microscopic expression of the pressure tensor using the fast multipole method (FMM) with periodic boundary conditions has been derived. The pressure tensor calculated using this expression has been compared with that obtained using the Ewald method with high accuracy. The precision of the pressure tensor can be controlled as a function of expansion order p of FMM. Using the calculated pressure tensor, the constant pressure molecular dynamics calculation with fully fluctuating cell can be performed for anisotropic systems such as crystals, metals, liquid crystals, glasses, polymers, lipid bilayers, and interfacial regions between two phases. (c) 2018 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available