Isogeometric analysis in electronic structure calculations

DOI10.1016/J.MATCOM.2016.05.011zbMATH Open1484.65296arXiv1601.00583OpenAlexW2228884397MaRDI QIDQ1997004FDOQ1997004

Radek Kolman, Matyáš Novák, Jiří Vackář, Miroslav Tuma, R. Cimrman

Publication date: 1 March 2021

Published in: Mathematics and Computers in Simulation (Search for Journal in Brave)

Abstract: In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of B'ezier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.

Full work available at URL: https://arxiv.org/abs/1601.00583

zbMATH Keywords

finite element methodisogeometric analysisdensity functional theoryelectronic structure calculation

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Numerical computation using splines (65D07) NLS equations (nonlinear Schrödinger equations) (35Q55) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Computational density functional analysis in statistical mechanics (82M36)

Cites Work

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Cited In (4)

• Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
• NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
• Numerical solution for Schrödinger eigenvalue problem using isogeometric analysis on implicit domains

Uses Software

• SfePy

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