We present a new perturbation method for calculating electronic structure based on 1) intuitive choice of a non-symmetric Ho and 2) application of a Van Vleck type of degenerate perturbation theory. The connection with Sinanoglu's pair formalism is developed. ## 1. Introd~cction Recently, there ha
Hybrid method for hot electron calculations
โ Scribed by P.A. Lebwohl; P.J. Price
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 317 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A consistent use of the spectral representation is made to develop an effective Hamiltonian for molecular calculations in which only active electrons are dealt with, keeping other electrons frozen. The effective Hamiltonian is prepared without invoking any parameter fitting and adjusting procedures.
This paper describes two recent innovations related to the restarted Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Previous restarted versions of the Lanczos method use considerably more iterations than the non-restarted versions, largely