Isogeometric analysis in electronic structure calculations
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 HellmanFeynman 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 Bézier extraction to add the IGA capabilities to our FEM based code for abinitio calculations of electronic states of nonperiodic systems within the densityfunctional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.
 Publication:

arXiv eprints
 Pub Date:
 January 2016
 arXiv:
 arXiv:1601.00583
 Bibcode:
 2016arXiv160100583C
 Keywords:

 Physics  Computational Physics;
 Mathematics  Numerical Analysis;
 Quantum Physics
 EPrint:
 arXiv admin note: substantial text overlap with arXiv:1512.07156