Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions.
Ahmad KadouraShuyu SunAmgad SalamaPublished in: J. Comput. Phys. (2014)
Keyphrases
- monte carlo
- markov chain
- ensemble learning
- steady state
- monte carlo simulation
- finite state
- transition probabilities
- random walk
- monte carlo method
- importance sampling
- markov model
- base classifiers
- sufficient conditions
- state space
- monte carlo methods
- markovian decision
- stationary distribution
- confidence intervals
- markov chain monte carlo
- higher order
- markov processes
- monte carlo tree search
- adaptive sampling
- variance reduction
- transition matrix
- optimal solution
- learning algorithm
- genetic algorithm