SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature (Q6155140): Difference between revisions

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scientific article; zbMATH DE number 7694312

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English	SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature	scientific article; zbMATH DE number 7694312

Statements

instance of

scholarly article

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title

SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature (English)

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author

Phanish Suryanarayana

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Computer Physics Communications

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publication date

9 June 2023

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full work available at URL

https://arxiv.org/abs/1708.07913

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zbMATH Keywords

electronic structure

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linear scaling

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metallic systems

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high temperature

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quantum molecular dynamics

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high performance computing

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parallel computing

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MaRDI profile type

MaRDI publication profile

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cites work

Decay Properties of Spectral Projectors with Applications to Electronic Structure

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Frontiers and challenges in warm dense matter

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Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators

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Existence of minimizers for Kohn-Sham models in quantum chemistry

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Non-periodic finite-element formulation of orbital-free density functional theory

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Non-periodic finite-element formulation of Kohn-Sham density functional theory

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A mesh-free convex approximation scheme for Kohn-sham density functional theory

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Augmented Lagrangian formulation of orbital-free density functional theory

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Higher-order finite-difference formulation of periodic orbital-free density functional theory

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Coarse-graining Kohn-Sham density functional theory

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Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

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Iterative Procedures for Nonlinear Integral Equations

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Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems

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SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems

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SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters

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Numerical Methods for Special Functions

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Q3592129

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The Art of Molecular Dynamics Simulation

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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation

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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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Identifiers

arXiv ID

1708.07913

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Mathematics Subject Classification ID

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10.1016/J.CPC.2017.12.003

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Sitelinks

Mathematics(1 entry)

mardi Publication:6155140

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