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

From MaRDI portal
Changed an Item
Set OpenAlex properties.
 
(4 intermediate revisions by 3 users not shown)
Property / describes a project that uses
 
Property / describes a project that uses: lobpcg.m / rank
 
Normal rank
Property / describes a project that uses
 
Property / describes a project that uses: Pselinv / rank
 
Normal rank
Property / MaRDI profile type
 
Property / MaRDI profile type: MaRDI publication profile / rank
 
Normal rank
Property / cites work
 
Property / cites work: A Fully Asynchronous Multifrontal Solver Using Distributed Dynamic Scheduling / rank
 
Normal rank
Property / cites work
 
Property / cites work: Iterative Procedures for Nonlinear Integral Equations / rank
 
Normal rank
Property / cites work
 
Property / cites work: LAPACK Users' Guide / rank
 
Normal rank
Property / cites work
 
Property / cites work: An Interior Penalty Finite Element Method with Discontinuous Elements / rank
 
Normal rank
Property / cites work
 
Property / cites work: Unified Analysis of Discontinuous Galerkin Methods for Elliptic Problems / rank
 
Normal rank
Property / cites work
 
Property / cites work: The influence of relaxed supernode partitions on the multifrontal method / rank
 
Normal rank
Property / cites work
 
Property / cites work: Nonconforming Elements in the Finite Element Method with Penalty / rank
 
Normal rank
Property / cites work
 
Property / cites work: An \(h\)-adaptive finite element solver for the calculations of the electronic structures / rank
 
Normal rank
Property / cites work
 
Property / cites work: Multilevel domain decomposition for electronic structure calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q3526607 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Decay Properties of Spectral Projectors with Applications to Electronic Structure / rank
 
Normal rank
Property / cites work
 
Property / cites work: ScaLAPACK Users' Guide / rank
 
Normal rank
Property / cites work
 
Property / cites work: Ab initio molecular simulations with numeric atom-centered orbitals / rank
 
Normal rank
Property / cites work
 
Property / cites work: A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas / rank
 
Normal rank
Property / cites work
 
Property / cites work: Multi-Level Adaptive Solutions to Boundary-Value Problems / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q3340021 / rank
 
Normal rank
Property / cites work
 
Property / cites work: A Multigrid Tutorial, Second Edition / rank
 
Normal rank
Property / cites work
 
Property / cites work: Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: The dielectric permittivity of crystals in the reduced Hartree-Fock approximation / rank
 
Normal rank
Property / cites work
 
Property / cites work: A mathematical perspective on density functional perturbation theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models / rank
 
Normal rank
Property / cites work
 
Property / cites work: A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case / rank
 
Normal rank
Property / cites work
 
Property / cites work: A Fast $ULV$ Decomposition Solver for Hierarchically Semiseparable Representations / rank
 
Normal rank
Property / cites work
 
Property / cites work: Adaptive Finite Element Approximations for Kohn--Sham Models / rank
 
Normal rank
Property / cites work
 
Property / cites work: Analysis of the divide-and-conquer method for electronic structure calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: Disentanglement via Entanglement: A Unified Method for Wannier Localization / rank
 
Normal rank
Property / cites work
 
Property / cites work: Variational Formulation for Wannier Functions with Entangled Band Structure / rank
 
Normal rank
Property / cites work
 
Property / cites work: SCDM-k: localized orbitals for solids via selected columns of the density matrix / rank
 
Normal rank
Property / cites work
 
Property / cites work: The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices / rank
 
Normal rank
Property / cites work
 
Property / cites work: Massively parallel sparse matrix function calculations with NTPoly / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q3998289 / rank
 
Normal rank
Property / cites work
 
Property / cites work: A scalable and accurate algorithm for the computation of Hartree-Fock exchange / rank
 
Normal rank
Property / cites work
 
Property / cites work: The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule / rank
 
Normal rank
Property / cites work
 
Property / cites work: Localized bases of eigensubspaces and operator compression / rank
 
Normal rank
Property / cites work
 
Property / cites work: The Geometry of Algorithms with Orthogonality Constraints / rank
 
Normal rank
Property / cites work
 
Property / cites work: On computing certain elements of the inverse of a sparse matrix / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q4894493 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Two classes of multisecant methods for nonlinear acceleration / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q4231113 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Orbital minimization with localization / rank
 
Normal rank
Property / cites work
 
Property / cites work: Correlation Energy of an Electron Gas at High Density / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q4917542 / rank
 
Normal rank
Property / cites work
 
Property / cites work: A fast algorithm for particle simulations / rank
 
Normal rank
Property / cites work
 
Property / cites work: A sparse matrix arithmetic based on \({\mathfrak H}\)-matrices. I: Introduction to \({\mathfrak H}\)-matrices / rank
 
Normal rank
Property / cites work
 
Property / cites work: Functions of Matrices / rank
 
Normal rank
Property / cites work
 
Property / cites work: Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints / rank
 
Normal rank
Property / cites work
 
Property / cites work: A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method / rank
 
Normal rank
Property / cites work
 
Property / cites work: Analytic Properties of Bloch Waves and Wannier Functions / rank
 
Normal rank
Property / cites work
 
Property / cites work: Localized density matrix minimization and linear-scaling algorithms / rank
 
Normal rank
Property / cites work
 
Property / cites work: Density matrix minimization with \({\ell}_1\) regularization / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q5569399 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Computing entries of the inverse of a sparse matrix using the FIND algorithm / rank
 
Normal rank
Property / cites work
 
Property / cites work: Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q2716066 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Localized spectrum slicing / rank
 
Normal rank
Property / cites work
 
Property / cites work: Convergence of Adaptive Compression Methods for Hartree‐Fock‐Like Equations / rank
 
Normal rank
Property / cites work
 
Property / cites work: Decay estimates of discretized Green's functions for Schrödinger type operators / rank
 
Normal rank
Property / cites work
 
Property / cites work: A Mathematical Introduction to Electronic Structure Theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: <i>A posteriori</i>error estimates for discontinuous Galerkin methods using non-polynomial basis functions Part I: Second order linear PDE / rank
 
Normal rank
Property / cites work
 
Property / cites work: <i>A posteriori</i>error estimates for discontinuous Galerkin methods using non-polynomial basis functions. Part II: Eigenvalue problems / rank
 
Normal rank
Property / cites work
 
Property / cites work: Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Pole-based approximation of the Fermi-Dirac function / rank
 
Normal rank
Property / cites work
 
Property / cites work: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation / rank
 
Normal rank
Property / cites work
 
Property / cites work: Optimized local basis set for Kohn-Sham density functional theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems / rank
 
Normal rank
Property / cites work
 
Property / cites work: Adaptively Compressed Polarizability Operator for Accelerating Large Scale <i>Ab Initio</i> Phonon Calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix / rank
 
Normal rank
Property / cites work
 
Property / cites work: Cubic scaling algorithms for RPA correlation using interpolative separable density fitting / rank
 
Normal rank
Property / cites work
 
Property / cites work: Orbital minimization method with \(\ell^{1}\) regularization / rank
 
Normal rank
Property / cites work
 
Property / cites work: Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost / rank
 
Normal rank
Property / cites work
 
Property / cites work: Fast algorithm for periodic density fitting for Bloch waves / rank
 
Normal rank
Property / cites work
 
Property / cites work: Approximating pointwise products of Laplacian eigenfunctions / rank
 
Normal rank
Property / cites work
 
Property / cites work: Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q5617409 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Electronic Structure / rank
 
Normal rank
Property / cites work
 
Property / cites work: Some Recent Advances in Density Matrix Theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Existence of the exponentially localized Wannier functions / rank
 
Normal rank
Property / cites work
 
Property / cites work: Numerical Optimization / rank
 
Normal rank
Property / cites work
 
Property / cites work: Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions / rank
 
Normal rank
Property / cites work
 
Property / cites work: A hybrid method for the parallel computation of Green's functions / rank
 
Normal rank
Property / cites work
 
Property / cites work: Unconstrained energy functionals for electronic structure calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems / rank
 
Normal rank
Property / cites work
 
Property / cites work: On fast factorization pivoting methods for sparse symmetric indefinite systems / rank
 
Normal rank
Property / cites work
 
Property / cites work: A spectrum slicing method for the Kohn-Sham problem / rank
 
Normal rank
Property / cites work
 
Property / cites work: Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Wave Functions in a Periodic Potential / rank
 
Normal rank
Property / cites work
 
Property / cites work: Non-periodic finite-element formulation of Kohn-Sham density functional theory / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q4331959 / rank
 
Normal rank
Property / cites work
 
Property / cites work: Is Gauss Quadrature Better than Clenshaw–Curtis? / rank
 
Normal rank
Property / cites work
 
Property / cites work: \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations / rank
 
Normal rank
Property / cites work
 
Property / cites work: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix / rank
 
Normal rank
Property / cites work
 
Property / cites work: ScaLAPACK's MRRR algorithm / rank
 
Normal rank
Property / cites work
 
Property / cites work: A feasible method for optimization with orthogonality constraints / rank
 
Normal rank
Property / cites work
 
Property / cites work: A constrained optimization algorithm for total energy minimization in electronic structure calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: ELSI: a unified software interface for Kohn-Sham electronic structure solvers / rank
 
Normal rank
Property / cites work
 
Property / cites work: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations / rank
 
Normal rank
Property / cites work
 
Property / cites work: SIPs / rank
 
Normal rank
Property / cites work
 
Property / cites work: Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation / rank
 
Normal rank
Property / cites work
 
Property / cites work: Self-consistent-field calculations using Chebyshev-filtered subspace iteration / rank
 
Normal rank
Property / cites work
 
Property / cites work: Q5733385 / rank
 
Normal rank
Property / full work available at URL
 
Property / full work available at URL: https://doi.org/10.1017/s0962492919000047 / rank
 
Normal rank
Property / OpenAlex ID
 
Property / OpenAlex ID: W2950768258 / rank
 
Normal rank

Latest revision as of 09:30, 30 July 2024

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

    Statements

    Numerical methods for Kohn–Sham density functional theory (English)
    0 references
    0 references
    0 references
    0 references
    28 August 2019
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references
    0 references

    Identifiers