Variational Cellular Model of the Molecular and Crystal Electronic Structure
- 2 January 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 40 (1), 49-52
- https://doi.org/10.1103/physrevlett.40.49
Abstract
A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Because of the simplicity of the secular equation, the method is easily implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence.Keywords
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