533 citations · 1.9k across the 55 of their papers we have counts for
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From Metadynamics to Dynamics
Pratyush Tiwary, Michele Parrinello
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variable…
Accelerated Molecular Dynamics through stochastic iterations to strengthen yield of path hopping over upper states (SISYPHUS)
Pratyush Tiwary, Axel van de Walle
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulation…
Ab initio calculation of anisotropic interfacial excess free energies
Axel van de Walle, Chirranjeevi Balaji Gopal, Steve Demers +5
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illus…