Numerical methods for Kohn–Sham density functional theory (Q5230523): Difference between revisions

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scientific article; zbMATH DE number 7099162

Language	Label	Description	Also known as
English	Numerical methods for Kohn–Sham density functional theory	scientific article; zbMATH DE number 7099162

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scholarly article

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Numerical methods for Kohn–Sham density functional theory (English)

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publication date

28 August 2019

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describes a project that uses

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Quantum Espresso

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MaRDI publication profile

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ScaLAPACK Users' Guide

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Ab initio molecular simulations with numeric atom-centered orbitals

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Multi-Level Adaptive Solutions to Boundary-Value Problems

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A Multigrid Tutorial, Second Edition

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Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations

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The dielectric permittivity of crystals in the reduced Hartree-Fock approximation

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Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models

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Disentanglement via Entanglement: A Unified Method for Wannier Localization

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Variational Formulation for Wannier Functions with Entangled Band Structure

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SCDM-k: localized orbitals for solids via selected columns of the density matrix

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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

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Functions of Matrices

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Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints

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A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory

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Localized density matrix minimization and linear-scaling algorithms

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Density matrix minimization with \({\ell}_1\) regularization

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Localized spectrum slicing

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Decay estimates of discretized Green's functions for Schrödinger type operators

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A Mathematical Introduction to Electronic Structure Theory

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<i>A posteriori</i>error estimates for discontinuous Galerkin methods using non-polynomial basis functions Part I: Second order linear PDE

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<i>A posteriori</i>error estimates for discontinuous Galerkin methods using non-polynomial basis functions. Part II: Eigenvalue problems

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

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Pole-based approximation of the Fermi-Dirac function

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Optimized local basis set for Kohn-Sham density functional theory

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Fast algorithm for periodic density fitting for Bloch waves

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Approximating pointwise products of Laplacian eigenfunctions

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Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System

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Electronic Structure

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Some Recent Advances in Density Matrix Theory

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Existence of the exponentially localized Wannier functions

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Numerical Optimization

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Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions

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A hybrid method for the parallel computation of Green's functions

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Unconstrained energy functionals for electronic structure calculations

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GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems

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On fast factorization pivoting methods for sparse symmetric indefinite systems

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A spectrum slicing method for the Kohn-Sham problem

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Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory

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Wave Functions in a Periodic Potential

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

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Is Gauss Quadrature Better than Clenshaw–Curtis?

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\texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations

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A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix

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ScaLAPACK's MRRR algorithm

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A feasible method for optimization with orthogonality constraints

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A constrained optimization algorithm for total energy minimization in electronic structure calculations

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ELSI: a unified software interface for Kohn-Sham electronic structure solvers

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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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Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation

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Self-consistent-field calculations using Chebyshev-filtered subspace iteration

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full work available at URL

https://doi.org/10.1017/s0962492919000047

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Identifiers

10.1017/S0962492919000047

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Mathematics Subject Classification ID

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zbMATH DE Number

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Sitelinks

Mathematics(1 entry)

mardi Publication:5230523

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