A simple Monte Carlo model is presented for simulating the motion of a quantum harmonic oscillator trapped in a rare gas cluster or matrix which is treated as a classical heat bath. Preliminary results are present for the system l:.Aq~ where it would appear that the bond length of the molecule is se
β¦ LIBER β¦
Quantum Monte Carlo simulations of solids
β Scribed by Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G.
- Book ID
- 118279931
- Publisher
- The American Physical Society
- Year
- 2001
- Tongue
- English
- Weight
- 615 KB
- Volume
- 73
- Category
- Article
- ISSN
- 0034-6861
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## Abstract The diffusion QuantumβMonteβCarlo method is applied to a set of coupled oscillators as a first approach to a polyethylene chain. The obtained energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillators and