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Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems

✍ Scribed by Moscard�, F.; P�rez-Jim�nez, Angel J.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
322 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

Self-consistent field calculations are done using two-body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo-eigenvalue equations analogous to the Kohn᎐Sham ones. The examples studied include atomic systems from He to Ar. The values obtained for ionization potentials, electron affinities, dipole polarizabilities, and virial ratios from these calculations are given, and the effect of exchange is addressed. The results obtained are in good agreement with experimental values, and are of the same quality as those given by accurate exchange-correlation functionals.

📜 SIMILAR VOLUMES

Self-consistent field calculations using
Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules
✍ Moscard�, F.; P�rez-Jim�nez, Angel J.; Cjuno, J. Am�rico 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 289 KB 👁 1 views

In part I of this series, self-consistent calculations using two-body density functionals for correlation energy were done and applied to atomic systems, giving very good results. We now apply the same scheme to small Ž molecules. The examples studied include diatomic H , Li , B , C , N , O , F , 2