Isogeometric analysis in electronic structure calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43930957" target="_blank" >RIV/49777513:23640/18:43930957 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/18:00499536 RIV/67985807:_____/18:00499536 RIV/61388998:_____/18:00499536

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.matcom.2016.05.011" target="_blank" >http://dx.doi.org/10.1016/j.matcom.2016.05.011</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matcom.2016.05.011" target="_blank" >10.1016/j.matcom.2016.05.011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Isogeometric analysis in electronic structure calculations

Popis výsledku v původním jazyce

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 Bézier 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.

Název v anglickém jazyce

Isogeometric analysis in electronic structure calculations

Popis výsledku anglicky

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 Bézier 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Mathematics and Computers in Simulation

ISSN

0378-4754

e-ISSN

—

Svazek periodika

145

Číslo periodika v rámci svazku

MAR 2018

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

125-135

Kód UT WoS článku

000416128600011

EID výsledku v databázi Scopus

2-s2.0-84995460902