Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules

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...

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Dettagli Bibliografici
Autori principali:	Brown, D, Gibbs, M, Clary, D
Natura:	Journal article
Pubblicazione:	1996

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