Зависимость результатов расчета по методу функционала электронной плотности от способа представления волновой функции

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Зависимость результатов расчета по методу функционала электронной плотности от способа представления волновой функции. / Vasiliev, A. A.; Bedrina, M. E.; Andreeva, T. A.

In: ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. СЕРИЯ 10: ПРИКЛАДНАЯ МАТЕМАТИКА, ИНФОРМАТИКА, ПРОЦЕССЫ УПРАВЛЕНИЯ, Vol. 14, No. 1, 01.01.2018, p. 51-58.

Research output: Contribution to journal › Article › peer-review

Author

Vasiliev, A. A. ; Bedrina, M. E. ; Andreeva, T. A. / Зависимость результатов расчета по методу функционала электронной плотности от способа представления волновой функции. In: ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. СЕРИЯ 10: ПРИКЛАДНАЯ МАТЕМАТИКА, ИНФОРМАТИКА, ПРОЦЕССЫ УПРАВЛЕНИЯ. 2018 ; Vol. 14, No. 1. pp. 51-58.

BibTeX

@article{3851a88c4e60480ca814ec0d70bacbdf,

title = "Зависимость результатов расчета по методу функционала электронной плотности от способа представления волновой функции",

abstract = "The influence of representation the wave function on the results of a computer simulation of filling fullerene molecules by hydrogen was considered. The calculations were carried out with the density functional method using the basis functions of the form 6-31G, 6-31G**, SDD and LanL.2DZ in the Gaussian09 software package. It is shown that the number of hydrogen molecules that can freely fit into the fullerene cavity increases when using bases with pseudopotential. The dependence of calculation results from the type of the exchange-correlation potential in density functional theory is more significant than the dependence on the means of representing the wave function. Refs 14. Fig. 1. Tables 2.",

keywords = "Basis functions, Density functional theory, Fullerene, Hydrogen energy",

author = "Vasiliev, {A. A.} and Bedrina, {M. E.} and Andreeva, {T. A.}",

year = "2018",

month = jan,

day = "1",

doi = "10.21638/11701/spbu10.2018.106",

language = "русский",

volume = "14",

pages = "51--58",

journal = " ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. ПРИКЛАДНАЯ МАТЕМАТИКА. ИНФОРМАТИКА. ПРОЦЕССЫ УПРАВЛЕНИЯ",

issn = "1811-9905",

publisher = "Издательство Санкт-Петербургского университета",

number = "1",

}

RIS

TY - JOUR

T1 - Зависимость результатов расчета по методу функционала электронной плотности от способа представления волновой функции

AU - Vasiliev, A. A.

AU - Bedrina, M. E.

AU - Andreeva, T. A.

PY - 2018/1/1

Y1 - 2018/1/1

N2 - The influence of representation the wave function on the results of a computer simulation of filling fullerene molecules by hydrogen was considered. The calculations were carried out with the density functional method using the basis functions of the form 6-31G, 6-31G**, SDD and LanL.2DZ in the Gaussian09 software package. It is shown that the number of hydrogen molecules that can freely fit into the fullerene cavity increases when using bases with pseudopotential. The dependence of calculation results from the type of the exchange-correlation potential in density functional theory is more significant than the dependence on the means of representing the wave function. Refs 14. Fig. 1. Tables 2.

AB - The influence of representation the wave function on the results of a computer simulation of filling fullerene molecules by hydrogen was considered. The calculations were carried out with the density functional method using the basis functions of the form 6-31G, 6-31G**, SDD and LanL.2DZ in the Gaussian09 software package. It is shown that the number of hydrogen molecules that can freely fit into the fullerene cavity increases when using bases with pseudopotential. The dependence of calculation results from the type of the exchange-correlation potential in density functional theory is more significant than the dependence on the means of representing the wave function. Refs 14. Fig. 1. Tables 2.

KW - Basis functions

KW - Density functional theory

KW - Fullerene

KW - Hydrogen energy

UR - http://www.scopus.com/inward/record.url?scp=85045974976&partnerID=8YFLogxK

U2 - 10.21638/11701/spbu10.2018.106

DO - 10.21638/11701/spbu10.2018.106

M3 - статья

AN - SCOPUS:85045974976

VL - 14

SP - 51

EP - 58

JO - ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. ПРИКЛАДНАЯ МАТЕМАТИКА. ИНФОРМАТИКА. ПРОЦЕССЫ УПРАВЛЕНИЯ

JF - ВЕСТНИК САНКТ-ПЕТЕРБУРГСКОГО УНИВЕРСИТЕТА. ПРИКЛАДНАЯ МАТЕМАТИКА. ИНФОРМАТИКА. ПРОЦЕССЫ УПРАВЛЕНИЯ

SN - 1811-9905

IS - 1

ER -

ID: 15487911