Calculation method of materials' properties on the basis of first-principles methods (Or ab initio) for the quantumchemical modeling program package named "Antares"

Calculation method of materials' properties on the basis of first-principles methods (Or ab initio) for the quantumchemical modeling program package named "Antares"

Detalhes bibliográficos
Parent link:Journal of Industrial Pollution Control
Vol. 32, iss. 2.— 2016.— [P. 418-423]
Autor principal: Popov A. S. Aleksandr Sergeevich
Autor Corporativo: Национальный исследовательский Томский политехнический университет (ТПУ) Физико-технический институт (ФТИ) Кафедра электроники и автоматики физических установок (№ 24) (ЭАФУ)
Outros Autores: Obkhodskiy A. V. Artem Viktorovich, Kuznetsov S. G. Sergey Gennadjevich
Resumo:Title screen
The paper presents mathematical models on the basis of first-principles calculation procedures (ab initio) for the description of the atomic structure properties of materials. The general calculation procedure of materials’ properties with application of the Hartree method and Density Functional Theory was developed on the basis of the carried out analysis. The procedure was applied in the form of the algorithm and introduced in "Antares" – a program package for material modeling which functions on the basis of GRID network of distributed computing. Experimental verification of the developed procedure was carried out on the example of Al3Ti system design by LCAO-CO method with the use of STO-3G functional. Al3Ti grid parameters were defined in the course of experimental validation. Estimated value of grid a parameter was 4,889 A.
Idioma:inglês
Publicado em: 2016
Assuntos:
электронный ресурс
труды учёных ТПУ
метод Хартри-Фока-Рутана
функционал плотности
расчет
кристаллы
параметры
базисные наборы
Acesso em linha:http://www.icontrolpollution.com/articles/calculation-method-of-materials-properties-on-the-basis-of-firstprinciples-methods-or-ab-initio-for-the-quantumchemical-modeling-program-package-named-antares-.pdf
Formato: Recurso Electrónico Capítulo de Livro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=655254

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