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Linear scaling electronic structure calculations and accurate sampling with noisy forces
Florian R. Krajewski, Michele Parrinello
Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scalin…
Stochastic linear scaling for metals and non metals
Florian R. Krajewski, Michele Parrinello
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of t…
Topological defects and bulk melting of hexagonal ice
Davide Donadio, Paolo Raiteri, Michele Parrinello
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the pro…
Evolution of the structure of amorphous ice - from low-density amorphous (LDA) through high-density amorphous (HDA) to very high-density amorphous (VHDA) ice
R. Martonak, D. Donadio, M. Parrinello
We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphizati…