Path integral methods for simulating electronic spectra
โ Scribed by D. Thirumalai; B.J. Berne
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 168 KB
- Volume
- 116
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
Path integral Monte Carlo simulation results are presented which allow to characterize the equilibrium properties of a few-electron system in a 2D harmonic trap in rigorous manner. In particular, Wigner crystallization is observed and investigated in a broad range of temperature and confinement stre
Algebraic techniques similar to those introduced recently to describe rotation-vibration spectra of molecules may be useful also in the treatment of electronic configurations. A general algebraic framework for this treatment is discussed and a simple example is worked out in detail.
The Feynman path integral method is applied to the many-electron problem of quantum chemistry. We begin with constructing new closure relations in terms of the linear combination of atomic orbital (LCAO) coefficients and investigate the transition amplitude and the partition function of the system i