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Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations - MaRDI portal

Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations (Q2692436)

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Language	Label	Description	Also known as
English	Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations	scientific article

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scholarly article

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Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations (English)

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Computer Physics Communications

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publication date

21 March 2023

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zbMATH Keywords

Kohn-Sham density functional theory

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finite element method

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multipole expansion

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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.cpc.2023.108658

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Electronic Structure

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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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Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh

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An \(h\)-adaptive finite element solver for the calculations of the electronic structures

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A multilevel correction adaptive finite element method for Kohn-Sham equation

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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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Classical and enriched finite element formulations for Bloch-periodic boundary conditions

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Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

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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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Variable order spherical harmonic expansion scheme for the radiative transport equation using finite elements

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Relativistic Density Functional Theory

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\texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations

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Ab initio molecular simulations with numeric atom-centered orbitals

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Highly accurate calculation of the resonances in the Stark effect in hydrogen

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NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

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New algebraic formulation of density functional calculation

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A Kohn-Sham equation solver based on hexahedral finite elements

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Identifiers

Mathematics Subject Classification ID

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zbMATH DE Number

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10.1016/J.CPC.2023.108658

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Sitelinks

Mathematics(1 entry)

mardi Publication:2692436

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