Isogeometric analysis in electronic structure calculations

DOI10.1016/j.matcom.2016.05.011zbMath1484.65296arXiv1601.00583MaRDI QIDQ1997004

Miroslav Tůma, Robert Cimrman, Matyáš Novák, Radek Kolman, Jiří Vackář

Publication date: 1 March 2021

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

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

zbMATH Keywords

finite element method; density functional theory; isogeometric analysis; electronic structure calculation

Mathematics Subject Classification ID

65D07: Numerical computation using splines

65K10: Numerical optimization and variational techniques

65N30: Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs

35Q55: NLS equations (nonlinear Schrödinger equations)

65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs

82M36: Computational density functional analysis in statistical mechanics

Uses Software

• SfePy