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Unitary variational method for atoms and molecules

✍ Scribed by Tetsuo Morikawa; Susumu Narita


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
129 KB
Volume
62
Category
Article
ISSN
0375-9601

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πŸ“œ SIMILAR VOLUMES


Metric-constrained variation method for
✍ Tetsuo Morikawa πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 318 KB

## Abstract A new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry give

The variational upper and lower bounds f
✍ M.S. Yuriev πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 183 KB

A variational procedure for calculating upper and lower bounds for the logarithm of the average energy cf excitation InZ in the theory of the stopping power of :Itoms and molecules is described. The upper and lower bounds for lnlof the hydrogen atom are calculated. '?he author is' greatly indebted

A method of obtaining brueckner orbitals
✍ S. Larsson πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 605 KB

A method, resembling the Hartree-Fock method, is presented of obtaining Brueckner orbitats through a knowledge of pair correlation functions. The pair correlation functions may be obtained from approximate wavefunctions. They may also be Bethe-Goldstone type pairs. or simpler tjrpes of pair function

Analytical method for the representation
✍ J. FernΓ‘ndez Rico; R. LΓ³pez; G. RamΓ­rez; I. Ema; E. V. LudeΓ±a πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 157 KB

## Abstract We present analytic refinements and applications of the deformed atomic densities method [FernΓ‘ndez Rico, J.; LΓ³pez, R.; RamΓ­rez, G. J Chem Phys 1999, 110, 4213–4220]. In this method the molecular electron density is partitioned into atomic contributions, using a minimal deformation cri