Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systems
✍ Scribed by Dovesi, R.; Pisani, C.; Roetti, C.; Saunders, V. R.
- Book ID
- 121191601
- Publisher
- The American Physical Society
- Year
- 1983
- Tongue
- English
- Weight
- 574 KB
- Volume
- 28
- Category
- Article
- ISSN
- 1098-0121
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## Abstract A scheme is presented for performing linear‐combination‐of‐atomic‐orbitals (LCAO) self‐consistent‐field (SCF) __ab initio__ Hartree–Fock calculations of the electronic structure of periodic systems. The main aspects which characterize the present method are (i) a thorough discussion of
Analysis of the restrIcted Hartree-Fock (RHF) ewhange potentml IS presented. In po1ymer.c chams, a reIatmn between the short-rangeness of the exchange and the ener\_w gap IS observed. In metalhc systems, the exchange IS of long-range and correlation corrections are expected to be unportant The vahdl