期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 26, 页码 5456-5464出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c02450
关键词
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资金
- plasma surface interaction project of the Scientific Discovery through Advanced Computing (SciDAC) program - Fusion Energy Sciences (FES)
- plasma surface interaction project of the Scientific Discovery through Advanced Computing (SciDAC) program - Advanced Scientific Computing Research (ASCR) programs within the U.S. Department of Energy Office of Science
- Exascale Computing Project [17-SC-20-SC]
- U.S. Department of Energy Office of Science
- National Nuclear Security Administration
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]
A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a basis function expansion of the weighted density of neighboring atoms. This new formulation instead partitions the neighbor density into partial densities for each chemical element, thus leading to explicit multielement descriptors. For N-elem chemical elements, the number of descriptors increases as O(N-elem(3)), while the computational cost of the force calculation as implemented in LAMMPS is limited to O(N-elem(2)) and the favorable linear scaling in the number of atoms is retained. We demonstrate these chemically aware descriptors by producing an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades. This new explicit multielement SNAP method reproduces the relaxed defect formation energies with substantially greater accuracy than weighted-density SNAP, while retaining accurate representation of the bulk indium phosphide properties.
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