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].
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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
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Доп.точки доступа:
Федоров, Александр Семенович