121 citations · 627 across the 49 of their papers we have counts for
3 papers · 1 filter
Multilevel coarse graining and nano--pattern discovery in many particle stochastic systems
Evangelia Kalligiannaki, Markos A. Katsoulakis, Petr Plechac +1
In this work we propose a hierarchy of Monte Carlo methods for sampling equilibrium properties of stochastic lattice systems with competing short and long range interactions. Each…
Hierarchical fractional-step approximations and parallel kinetic Monte Carlo algorithms
Giorgos Arampatzis, Markos A. Katsoulakis, Petr Plechac +2
We present a mathematical framework for constructing and analyzing parallel algorithms for lattice Kinetic Monte Carlo (KMC) simulations. The resulting algorithms have the capacity…
How accurate is molecular dynamics?
Christian Bayer, Håkon Hoel, Petr Plecháč +2
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schrödinger observables for a molecular system with an electron spectral gap, in the lim…