Tensor approximation of slater-type orbital basis functions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F17%3A10236635" target="_blank" >RIV/61989100:27240/17:10236635 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/17:10236635

Výsledek na webu

<a href="http://advances.utc.sk/index.php/AEEE/article/view/2235" target="_blank" >http://advances.utc.sk/index.php/AEEE/article/view/2235</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.15598/aeee.v15i2.2235" target="_blank" >10.15598/aeee.v15i2.2235</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tensor approximation of slater-type orbital basis functions

Popis výsledku v původním jazyce

This paper deals with a tensor representation of the Slater-type orbital basis functions. Localized basis systems are primarily used in electronic structure calculations. A choice of the system is usually limited to Gaussian-type orbitals due to the impossibility of the analytical evaluation of necessary integrals using other basis types. Unfortunately, it is not possible to use direct discretization techniques due to the dimensionality of the problem so the numerical integration is problematic. Tensor Numerical Methods overcome this problem by using special data representations, which are discussed. Finally, it is demonstrated how to use these methods to construct a tensor approximation of Slater-type orbital basis functions including an error estimate and its numerical verification.

Název v anglickém jazyce

Tensor approximation of slater-type orbital basis functions

Popis výsledku anglicky

This paper deals with a tensor representation of the Slater-type orbital basis functions. Localized basis systems are primarily used in electronic structure calculations. A choice of the system is usually limited to Gaussian-type orbitals due to the impossibility of the analytical evaluation of necessary integrals using other basis types. Unfortunately, it is not possible to use direct discretization techniques due to the dimensionality of the problem so the numerical integration is problematic. Tensor Numerical Methods overcome this problem by using special data representations, which are discussed. Finally, it is demonstrated how to use these methods to construct a tensor approximation of Slater-type orbital basis functions including an error estimate and its numerical verification.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

10102 - Applied mathematics

Projekt

<a href="/cs/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Advances in Electrical and Electronic Engineering

ISSN

1336-1376

e-ISSN

—

Svazek periodika

15

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

8

Strana od-do

314-321

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85025629614