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A study of the AMO method as applied to the lithium metal. II. The first-order density matrix and the shape of the fermi surface

✍ Scribed by Gunnar Sperber; Jean-Louis Calais

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
643 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Alternant molecular orbitals for the lithium metal are constructed in different ways. The corresponding first‐order density matrix is calculated for different shapes of the Fermi surface. Numerical methods to calculate the first‐order density matrix are described.

📜 SIMILAR VOLUMES

A study of the AMO method as applied to
A study of the AMO method as applied to the lithium metal. III. A method for calculating the total electronic energy of crystals in the LCAO approximation
✍ Gunnar Sperber 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 431 KB

## 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