Format

Send to

Choose Destination
J Chem Phys. 2009 Oct 21;131(15):154107. doi: 10.1063/1.3245303.

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions.

Author information

1
Multiscale Dynamic Materials Modeling, Sandia National Laboratories, P.O. Box 5800, MS 1110, Albuquerque, New Mexico 87185-1110, USA. athomps@sandia.gov

Abstract

Three distinct forms are derived for the force virial contribution to the pressure and stress tensor of a collection of atoms interacting under periodic boundary conditions. All three forms are written in terms of forces acting on atoms, and so are valid for arbitrary many-body interatomic potentials. All three forms are mathematically equivalent. In the special case of atoms interacting with pair potentials, they reduce to previously published forms. (i) The atom-cell form is similar to the standard expression for the virial for a finite nonperiodic system, but with an explicit correction for interactions with periodic images. (ii) The atom form is particularly suited to implementation in modern molecular dynamics simulation codes using spatial decomposition parallel algorithms. (iii) The group form of the virial allows the contributions to the virial to be assigned to individual atoms.

PMID:
20568847
DOI:
10.1063/1.3245303

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center