Evaluation techniques for quantum mechanical integrals
β Scribed by Tien Chi Chen
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 33 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
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
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
## Abstract Sharing lowβlevel 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