Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

Clavier, Germain; Thompson, Aidan P.

doi:10.1016/j.cpc.2023.108674

Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

Journal Article · Mon May 01 00:00:00 EDT 2023 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2023.108674· OSTI ID:1923108

; Thompson, Aidan P.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1923108

Alternate ID(s):: OSTI ID: 2311688

Report Number(s):: SAND--2023-11975J; S001046552300019X; 108674; PII: S001046552300019X

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 286; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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97 MATHEMATICS AND COMPUTING
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elastic constants
molecular simulation
stress-stress fluctuations

Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

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