533 citations · 1.9k across the 55 of their papers we have counts for
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JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
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…
Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanopillars
Pratyush Tiwary, Axel van de Walle
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucle…
Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales
Pratyush Tiwary, Axel van de Walle
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte…
Interatomic potentials for mixed oxide (MOX) nuclear fuels
Pratyush Tiwary, Axel van de Walle, Byoungseon Jeon +1
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio res…
Ab Initio Construction of Interatomic Potentials for Uranium Dioxide Across all Interatomic Distances
Pratyush Tiwary, Axel van de Walle, Niels Grønbech-Jensen
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from la…