A novel tetrahedral spectral element method for Kohn-Sham model (Q2112544)

scientific article

Language	Label	Description	Also known as
English	A novel tetrahedral spectral element method for Kohn-Sham model	scientific article

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instance of

scholarly article

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title

A novel tetrahedral spectral element method for Kohn-Sham model (English)

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Journal of Computational Physics

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publication date

11 January 2023

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zbMATH Keywords

tetrahedral spectral element method

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\(p\)-multigrid method

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Kohn-Sham equation

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self-consistent field iteration

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imaginary time propagation

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describes a project that uses

ClusterES

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SPARC

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MaRDI profile type

MaRDI publication profile

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full work available at URL

https://doi.org/10.1016/j.jcp.2022.111831

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cites work

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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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A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation

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Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure

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A Conjugate Gradient Method for Electronic Structure Calculations

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Numerical methods for Kohn–Sham density functional theory

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The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

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On the simulation of indistinguishable fermions in the many-body Wigner formalism

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On a full Monte Carlo approach to quantum mechanics

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The Wigner function of ground state and one-dimensional numerics

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

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An adaptive FEM with ITP approach for steady Schrödinger equation

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An asymptotics-based adaptive finite element method for Kohn-Sham equation

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Regularity and hp discontinuous Galerkin finite element approximation of linear elliptic eigenvalue problems with singular potentials

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Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations

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Q2779357

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A spectral scheme for Kohn-Sham density functional theory of clusters

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

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

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

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Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

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Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods

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DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations

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DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

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An efficient spectral‐Galerkin method based on a dimension reduction scheme for eigenvalue problems of Schrödinger equations

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A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations

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Q5862257

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Sparse spectral-Galerkin method on an arbitrary tetrahedron using generalized Koornwinder polynomials

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On multi-mesh \(H\)-adaptive methods

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Optimal spectral-Galerkin methods using generalized Jacobi polynomials

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Spectral Methods

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Multi-Level Adaptive Solutions to Boundary-Value Problems

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The Mathematical Theory of Finite Element Methods

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A Multigrid Tutorial, Second Edition

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Identifiers

Mathematics Subject Classification ID

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10.1016/J.JCP.2022.111831

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Sitelinks

Mathematics(1 entry)

mardi Publication:2112544