An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
type: Item
instance of: scholarly article
title: An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
zbMATH Open document ID: 1491.35402
DOI: 10.1137/20M1355884
author: Guanghui Hu
author: Yang Kuang
author: Xin Liu
author: Bin Gao
published in: SIAM Journal on Scientific Computing
publication date: 2022-06-08T00:00:00Z
full work available at URL: https://arxiv.org/abs/2007.14228
Mathematics Subject Classification ID: 35Q55
Mathematics Subject Classification ID: 82M36
Mathematics Subject Classification ID: 65N30
Mathematics Subject Classification ID: 49M41
Mathematics Subject Classification ID: 90C06
Mathematics Subject Classification ID: 65Y05
Mathematics Subject Classification ID: 65N55
Mathematics Subject Classification ID: 65P30
zbMATH DE Number: 7538374
zbMATH Keywords: density functional theory
zbMATH Keywords: all-electron calculations
zbMATH Keywords: total energy minimization
zbMATH Keywords: orthogonalization-free
zbMATH Keywords: scalability
Wikidata QID: Q114074172
describes a project that uses: WIEN2k
describes a project that uses: ABINIT
describes a project that uses: lobpcg.m
describes a project that uses: NWChem
describes a project that uses: Gmsh
describes a project that uses: GAUSSIAN
describes a project that uses: Libxc
describes a project that uses: GAMESS
describes a project that uses: Quantum Espresso
MaRDI profile type: MaRDI publication profile
arXiv ID: 2007.14228
cites work: Q5433140
cites work: An \(h\)-adaptive finite element solver for the calculations of the electronic structures
cites work: Two-Point Step Size Gradient Methods
cites work: Proximal alternating linearized minimization for nonconvex and nonsmooth problems
cites work: Adaptive Finite Element Approximations for Kohn--Sham Models
cites work: Robustness and Scalability of Algebraic Multigrid
cites work: Projected Barzilai-Borwein methods for large-scale box-constrained quadratic programming
cites work: On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
cites work: A New First-Order Algorithmic Framework for Optimization Problems with Orthogonality Constraints
cites work: Parallelizable Algorithms for Optimization Problems with Orthogonality Constraints
cites work: Gmsh: A 3-D finite element mesh generator with built-in pre- and post-processing facilities
cites work: Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
cites work: On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation
cites work: Numerical methods for Kohn–Sham density functional theory
cites work: On the convergence of the self-consistent field iteration in Kohn-Sham density functional theory
cites work: On the Analysis of the Discretized Kohn--Sham Density Functional Theory
cites work: \({h-P}\) finite element approximation for full-potential electronic structure calculations
cites work: DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
cites work: Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
cites work: Q5491447
cites work: Non-periodic finite-element formulation of Kohn-Sham density functional theory
cites work: \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
cites work: A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
cites work: Gradient type optimization methods for electronic structure calculations
OpenAlex ID: W3045491593
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description: scientific article; zbMATH DE number 7538374