Hypervirial theorems and restrictions on wave functions
✍ Scribed by Francisco M. Fernández; Eduardo A. Castro
- Book ID
- 104815124
- Publisher
- Springer
- Year
- 1981
- Tongue
- English
- Weight
- 121 KB
- Volume
- 59
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract A procedure to improve trial wave functions is given in terms of the off‐diagonal hypervirial theorem. This procedure is closely related to the optimum scaling method which is valid for the diagonal hypervirial theorem. The second excited state of the one‐dimensional oscillator model is
## Abstract It is shown that wave‐functions obtained by a limited number of off‐diagonal hypervirial relations are often out of scale. Optimum scaling of these functions so as to satisfy the virial theorem gives highly improved wave‐functions and expectation values. The harmonic oscillator problem
The use of hierarchical orthogonality restrictions in handling the nonorthogonality problem which arises when spin-coupled wave functions are employed to describe the electronic structure of extended molecules is investigated.