Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules
We describe a new method to calculate the vibrational ground state properties of weakly bound molecular systems and apply it to (HF)2 and HF-HC1. A Bayesian Inference neural network is used to fit an analytic function to a set of ab initia data points, which may then be employed by the quantum diffu...
| Hlavní autoři: | , , |
|---|---|
| Médium: | Journal article |
| Vydáno: |
1996
|