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Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods

✍ Scribed by K. Nordlund; N. Runeberg; D. Sundholm


Book ID
114169432
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
1010 KB
Volume
132
Category
Article
ISSN
0168-583X

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New method for approximate Hartree–Fock
✍ Wolf-Eckart Noack 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 731 KB

## Abstract A method is proposed that reduces the computational effort of HF calculations considerably by reducing the number of two‐electron integrals that have to be calculated. The following concepts are used: (i) approximation of the electron density by only few functions for the Coulomb part o