1.
|
Fedorov, A. S. Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials / A. S. Fedorov> // Phys. Solid State. - 1999. - Vol. 41, Is. 2. - P. 213-218, DOI 10.1134/1.1131090. - Cited References: 17
. - ISSN 1063-7834РУБ Physics, Condensed Matter Рубрики: ELECTRONIC-STRUCTURE CALCULATIONS ALKALINE-EARTH OXIDES HIGH-PRESSURE FORMALISM SOLIDS Аннотация: The standard ab initio scheme for calculating the structure of crystals using nonlocal pseudopotentials is modified for use in curvilinear coordinates. A method for solving the Poisson equation for the Coulomb potential in a curved space in the k representation is found. It is shown in the example of calculations for crystals of insulators having an NaCl structure that the employment of a curved space permits a very significant decrease in the required size of the basis set. (C) 1999 American Institute of Physics. [S1063-7834(99)01102-8].
WOS, Scopus, Читать в сети ИФ Держатели документа: Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia ИФ СО РАН Доп.точки доступа: Федоров, Александр Семенович } Найти похожие
|