Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
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Abstract: Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracy required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H and liquid Al-Si alloy systems, where we find excellent agreement with independent benchmark results in literature.
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Cited in
(17)- Truncated spherical-wave basis set for first-principles pseudopotential calculations
- A discontinuous Galerkin scheme for full-potential electronic structure calculations
- Numerical methods for Kohn–Sham density functional theory
- A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model
- Optimized local basis set for Kohn-Sham density functional theory
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- A novel proof of the DFT formula for the interatomic force field of molecular dynamics
- Gaussian basis implementation of the charge patching method
- All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
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- Accurate stress calculations based on numerical atomic orbital bases: implementation and benchmarks
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