Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43950057" target="_blank" >RIV/49777513:23640/18:43950057 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/18:00489342 RIV/67985807:_____/18:00489342 RIV/61388998:_____/18:00489342

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.amc.2017.02.023" target="_blank" >http://dx.doi.org/10.1016/j.amc.2017.02.023</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.amc.2017.02.023" target="_blank" >10.1016/j.amc.2017.02.023</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations

Popis výsledku v původním jazyce

Behavior of various, even hypothetical, materials can be predicted via ab-initio electronic structure calculations providing all the necessary information: the total energy of the sys- tem and its derivatives. In case of non-periodic structures, the existing well-established methods for electronic structure calculations either use special bases, predetermining and limiting the shapes of wave functions, or require artificial computationally expensive ar- rangements, like large supercells. We developed a new method for non-periodic electronic structures based on the density functional theory, environment-reflecting pseudopotentials and the isogeometric analysis with Bézier extraction, ensuring continuity for all quantities up to the second derivative. The approach is especially suitable for calculating the total en- ergy derivatives and for molecular-dynamics simulations. Its main assets are the universal basis with the excellent convergence control and the capability to calculate precisely the non-periodic structures even lacking in charge neutrality. Within the present paper, con- vergence study for isogeometric analysis vs. standard finite-element approach is carried out and illustrated on sub-problems that appear in our electronic structure calculations method: the Poisson problem, the generalized eigenvalue problem and the density func- tional theory Kohn–Sham equations applied to a benchmark problem.

Název v anglickém jazyce

Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations

Popis výsledku anglicky

Behavior of various, even hypothetical, materials can be predicted via ab-initio electronic structure calculations providing all the necessary information: the total energy of the sys- tem and its derivatives. In case of non-periodic structures, the existing well-established methods for electronic structure calculations either use special bases, predetermining and limiting the shapes of wave functions, or require artificial computationally expensive ar- rangements, like large supercells. We developed a new method for non-periodic electronic structures based on the density functional theory, environment-reflecting pseudopotentials and the isogeometric analysis with Bézier extraction, ensuring continuity for all quantities up to the second derivative. The approach is especially suitable for calculating the total en- ergy derivatives and for molecular-dynamics simulations. Its main assets are the universal basis with the excellent convergence control and the capability to calculate precisely the non-periodic structures even lacking in charge neutrality. Within the present paper, con- vergence study for isogeometric analysis vs. standard finite-element approach is carried out and illustrated on sub-problems that appear in our electronic structure calculations method: the Poisson problem, the generalized eigenvalue problem and the density func- tional theory Kohn–Sham equations applied to a benchmark problem.

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

APPLIED MATHEMATICS AND COMPUTATION

ISSN

0096-3003

e-ISSN

—

Svazek periodika

319

Číslo periodika v rámci svazku

FEB 15 2018

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

138-152

Kód UT WoS článku

000415906200013

EID výsledku v databázi Scopus

2-s2.0-85014468888