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Pressure tensor for electrostatic interaction calculated by fast multipole method with periodic boundary condition
Author(s) -
Yoshii Noriyuki,
Andoh Yoshimichi,
Okazaki Susumu
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25179
Subject(s) - multipole expansion , tensor (intrinsic definition) , periodic boundary conditions , fast multipole method , molecular dynamics , anisotropy , boundary value problem , boundary (topology) , expression (computer science) , chemistry , function (biology) , mathematical analysis , physics , computational chemistry , mathematics , geometry , optics , quantum mechanics , programming language , evolutionary biology , computer science , biology
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. © 2018 Wiley Periodicals, Inc.