QUANTUM SIMULATION OF WEAKLY-BOUND COMPLEXES USING DIRECT AB-INITIO ENERGY POINTS
We describe the use of a quantum diffusion Monte Carlo algorithm coupled directly to an ab initio program which supplies the (MP2) electronic energy for the quantum simulation. This method does not require a fit to a multidimensional potential energy surface. We demonstrate the application of this m...
| Główni autorzy: | , |
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| Format: | Journal article |
| Język: | English |
| Wydane: |
1995
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