Molecular geometry and vibrational frequencies by parallel sampling
Computational Physics
2017-04-12 v1
Abstract
Quantum Monte Carlo is an efficient technique for finding the ground-state energy and related properties of small molecules. A major challenge remains in accurate determination of a molecule's geometry, i.e. the optimal location of its individual nuclei and the frequencies of their vibration. The aim of this article is to describe a simple technique to accurately establish such properties. This is achieved by varying the trial function to accommodate changing geometry, thereby removing a source of rather unpleasant singularities which arise when the trial function is fixed (the traditional approach).
Cite
@article{arxiv.1704.03113,
title = {Molecular geometry and vibrational frequencies by parallel sampling},
author = {Jan Vrbik},
journal= {arXiv preprint arXiv:1704.03113},
year = {2017}
}