NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations-Reference-Cited by-同舟云学术

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

Published:2020-06 Issue: Volume:410 Page:109364
ISSN:0021-9991
Container-title:Journal of Computational Physics
language:en
Short-container-title:Journal of Computational Physics

Author:

Temizer İ.^ORCID,Motamarri P.,Gavini V.

Publisher

Elsevier BV

Subject

Computer Science Applications,Physics and Astronomy (miscellaneous),Applied Mathematics,Computational Mathematics,Modelling and Simulation,Numerical Analysis

Reference109 articles.

1. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients;Payne;Rev. Mod. Phys.,1992

2. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory;Szabo,1996

3. Molecular Electronic-Structure Theory;Helgaker,2000

4. Density-Functional Theory of Atoms and Molecules;Parr,1989

5. A Chemist's Guide to Density Functional Theory;Koch,2001

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