𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Evaluation techniques for quantum mechanical integrals

✍ Scribed by Tien Chi Chen


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
33 KB
Volume
5
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


An analytical procedure to evaluate elec
✍ Kleber Carlos Mundim πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 442 KB

The main contribution of this paper is to provide an alternative strategy to reduce the number of bi-electronic integrals in ab initio quantum mechanics calculations. An analytical procedure to evaluate the energy of a molecule as well as two-electron integrals is proposed. This approach is based on

Direct evaluation of statistical mechani
✍ Ludwig W. Bruch πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 200 KB

The discrcrc srep Wiener inrejiral or Trotter Ibrmula approsimalion to the density operator of equilibrium slatisli. caL mechanics is cvnluared for the linear porcnrinl and for rhe h;lrmonic oscillator potcntral. Esplicic rcbultb show the speed of convrrpcncc 0T the opprosiimation. 'The formal espr

Components for integral evaluation in qu
✍ Joseph P. Kenny; Curtis L. Janssen; Edward F. Valeev; Theresa L. Windus πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 335 KB

## Abstract Sharing low‐level functionality between software packages enables more rapid development of new capabilities and reduces the duplication of work among development groups. Using the component approach advocated by the Common Component Architecture Forum, we have designed a flexible inter