Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory

DOI10.1016/j.cpc.2023.108778arXiv2205.02311MaRDI QIDQ6115295

Wei Wang, Ling-Ze Bu

Publication date: 12 July 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2205.02311

zbMATH Keywords

orbital-free density functional theoryimproved bisection methodmulti-grid methodreal-space methodsanalytical Poisson solver

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• Augmented Lagrangian formulation of orbital-free density functional theory
• 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
• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• A multigrid approach to discretized optimization problems
• An Extension of MATLAB to Continuous Functions and Operators
• Unnamed Item

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