SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
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Publication:6155140
DOI10.1016/j.cpc.2017.12.003arXiv1708.07913OpenAlexW2751453906MaRDI QIDQ6155140
Phanisri P. Pratapa, Phanish Suryanarayana, Abhiraj Sharma, John Ernest Pask
Publication date: 9 June 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1708.07913
parallel computinghigh performance computingelectronic structurelinear scalinghigh temperaturequantum molecular dynamicsmetallic systems
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Cites Work
- Unnamed Item
- Augmented Lagrangian formulation of orbital-free density functional theory
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- A mesh-free convex approximation scheme for Kohn-sham density functional theory
- Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems
- Higher-order finite-difference formulation of periodic orbital-free density functional theory
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Non-periodic finite-element formulation of orbital-free density functional theory
- Existence of minimizers for Kohn-Sham models in quantum chemistry
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- Coarse-graining Kohn-Sham density functional theory
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Frontiers and challenges in warm dense matter
- Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
- Decay Properties of Spectral Projectors with Applications to Electronic Structure
- Numerical Methods for Special Functions
- Iterative Procedures for Nonlinear Integral Equations
- The Art of Molecular Dynamics Simulation
