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A fast full-potential LCAO method for total-energy minimizations

✍ Scribed by P.M. Oppeneer; W. Hierse; J. Kübler

Book ID
103936352
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
441 KB
Volume
172
Category
Article
ISSN
0921-4526

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✍ 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