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The method of streamline trajectories applied in calculating the structure of molecule layers in crystals

✍ Scribed by P. M. Zorkii; M. A. Porai-Koshits; V. S. Psalidas

Publisher
SP MAIK Nauka/Interperiodica
Year
1967
Tongue
English
Weight
402 KB
Volume
7
Category
Article
ISSN
0022-4766

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## Abstract A method is given for accurate calculation of the expectation value of the Hamiltonian of a crystal with respect to a single‐determinant wave function of LCAO type. The method is partly based on numerical integration over one Wigner‐Seitz cell. In principle, the calculations involve inf