SQDFT: spectral quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature
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Publication:6155140
Abstract: We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ) method for Kohn-Sham Density Functional Theory (DFT) calculations at high temperature. Specifically, we develop an efficient and scalable finite-difference implementation of the infinite-cell Clenshaw-Curtis SQ approach, in which results for the infinite crystal are obtained by expressing quantities of interest as bilinear forms or sums of bilinear forms, that are then approximated by spatially localized Clenshaw-Curtis quadrature rules. We demonstrate the accuracy of SQDFT by showing systematic convergence of energies and atomic forces with respect to SQ parameters to reference diagonalization results, and convergence with discretization to established planewave results, for both metallic and insulating systems. We further demonstrate that SQDFT achieves excellent strong and weak parallel scaling on computer systems consisting of tens of thousands of processors, with near perfect scaling with system size and wall times as low as a few seconds per self-consistent field iteration. Finally, we verify the accuracy of SQDFT in large-scale quantum molecular dynamics simulations of aluminum at high temperature.
Cites work
- A mesh-free convex approximation scheme for Kohn-sham density functional theory
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
- Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems
- Augmented Lagrangian formulation of orbital-free density functional theory
- Coarse-graining Kohn-Sham density functional theory
- Decay properties of spectral projectors with applications to electronic structure
- Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory
- Existence of minimizers for Kohn-Sham models in quantum chemistry
- Frontiers and challenges in warm dense matter
- Higher-order finite-difference formulation of periodic orbital-free density functional theory
- Iterative Procedures for Nonlinear Integral Equations
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Non-periodic finite-element formulation of orbital-free density functional theory
- Numerical Methods for Special Functions
- Numerical recipes. The art of scientific computing.
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
- The Art of Molecular Dynamics Simulation
Cited in
(5)- A novel tetrahedral spectral element method for Kohn-Sham model
- Spectral quadrature for the first principles study of crystal defects: application to magnesium
- Body-ordered approximations of atomic properties
- Alternating Anderson-Richardson method: an efficient alternative to preconditioned Krylov methods for large, sparse linear systems
- An unconditionally energy-stable and orthonormality-preserving scheme for the Kohn-Sham gradient flow based model based on a tetrahedral spectral element method
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