Username:
athomps

Title:
Dr.

First Name:
Aidan

Last Name:
Thompson

Published Name:
Aidan P. Thompson

OpenKIM User ID:
8e094560-62f1-47e7-9d39-6a6748d0418d

Email:
athomps@sandia.gov

Institution:
Sandia National Laboratories

Department:
Center for Computing Research

Country:
US

Website:
https://www2.sandia.gov/~athomps/

Biography:


Description of Work:
Style snap computes interactions using the spectral neighbor analysis potential (SNAP) (Thompson). Like the GAP framework of Bartok et al. (Bartok2010), (Bartok2013) it uses bispectrum components to characterize the local neighborhood of each atom in a very general way. The mathematical definition of the bispectrum calculation used by SNAP is identical to that used of compute sna/atom. In SNAP, the total energy is decomposed into a sum over atom energies. The energy of atom i is expressed as a weighted sum over bispectrum components. See publication and LAMMPS doc page listed below for more information.

Materials
Ta 

Bibliography
A. P. Thompson , L.P. Swiler, C.R. Trott, S.M. Foiles, and G.J. Tucker, "Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials," J. Comp. Phys., 285 316 (2015) . 

SNAP potential in LAMMPS: https://lammps.sandia.gov/doc/pair_snap.html


Contributor of the following OpenKIM content:
SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000


Developer of the following OpenKIM content:
SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000
SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000
SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000
SNAP_ZuoChenLi_2019_Li__MO_732106099012_000
SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000
SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000
SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000
SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000
SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000
SNAP__MD_536750310735_000


Implementer of the following OpenKIM content:
Tersoff_LAMMPS__MD_077075034781_004
Tersoff_LAMMPS__MD_077075034781_005