84 citations · 205 across the 5 of their papers we have counts for
10 papers
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Dhiman Ray, Narjes Ansari, Valerio Rizzi +2
We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived…
Exploration vs Convergence Speed in Adaptive-bias Enhanced Sampling
Michele Invernizzi, Michele Parrinello
In adaptive-bias enhanced sampling methods, a bias potential is added to the system to drive transitions between metastable states. The bias potential is a function of a few collec…
OPES: On-the-fly Probability Enhanced Sampling Method
Michele Invernizzi
Molecular simulations are playing an ever increasing role, finding applications in fields as varied as physics, chemistry, biology and material science. However, many phenomena of…
Collective Variables for the Study of Crystallization
Tarak Karmakar, Michele Invernizzi, Valerio Rizzi +1
The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious inform…
Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
Tobias Dornheim, Michele Invernizzi, Jan Vorberger +1
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description o…
A Unified Approach to Enhanced Sampling
Michele Invernizzi, Pablo Miguel Piaggi, Michele Parrinello
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These methods…