Proper orthogonal descriptors for efficient and accurate interatomic potentials
DOI10.1016/j.jcp.2023.112030OpenAlexW4321793397MaRDI QIDQ2689625
Ngoc Cuong Nguyen, Andrew Rohskopf
Publication date: 13 March 2023
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2209.02362
Karhunen-Loève expansioninteratomic potentialsspectral neighbor analysis potentialatomic cluster expansionmachine learning potentialsproper orthogonal descriptors
Numerical methods for partial differential equations, boundary value problems (65Nxx) Elliptic equations and elliptic systems (35Jxx) Approximations and expansions (41Axx)
Uses Software
Cites Work
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- A ‘best points’ interpolation method for efficient approximation of parametrized functions
- Turbulence and the dynamics of coherent structures. I. Coherent structures
- Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
- LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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