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Semiempirical approximation for atomization energy of bivalent metal halide crystals

✍ Scribed by V. S. Urusov; V. B. Dudnikova


Book ID
112441519
Publisher
Springer
Year
1986
Tongue
English
Weight
493 KB
Volume
21
Category
Article
ISSN
0040-5760

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A study of the AMO method as applied to
✍ 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