Monte Carlo simulations with a generalized detailed balance using the quantum-classical isomorphism
Probability
2007-10-29 v2
Abstract
The main idea of this work is that the quantum-classical isomorphism is a suitable framework for a generalization of the notion of detailed balance. The quantum-classical isomorphism is used in order to develop a Monte Carlo simulation with controlled deviation from detailed balance, that is with a generalized detailed balance and known relative entropy with respect to the reference process at each point. In order to apply this method to molecular simulations a new algorithm for realization of a partial chirotope, based on linear programming, a new distance geometry algorithm and a new all-atom off-lattice Monte Carlo method are proposed.
Cite
@article{arxiv.math/0610696,
title = {Monte Carlo simulations with a generalized detailed balance using the quantum-classical isomorphism},
author = {Yefim I. Leifman},
journal= {arXiv preprint arXiv:math/0610696},
year = {2007}
}