Proper orthogonal descriptors for multi-element chemical systems
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Publication:6560687
DOI10.1016/j.jcp.2024.113102MaRDI QIDQ6560687
Publication date: 23 June 2024
Published in: Journal of Computational Physics (Search for Journal in Brave)
interatomic 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)
Cites Work
- A reduced basis approach for variational problems with stochastic parameters: application to heat conduction with variable Robin coefficient
- Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
- Reduced basis approximation and a posteriori error estimation for affinely parametrized elliptic coercive partial differential equations. Application to transport and continuum mechanics.
- A multiscale reduced-basis method for parametrized elliptic partial differential equations with multiple scales
- An `empirical interpolation' method: Application to efficient reduced-basis discretization of partial differential equations
- Atomic cluster expansion: completeness, efficiency and stability
- Proper orthogonal descriptors for efficient and accurate interatomic potentials
- Efficient reduced-basis treatment of nonaffine and nonlinear partial differential equations
- 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
- Efficient and accurate nonlinear model reduction via first-order empirical interpolation
- LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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