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Showing 2005 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2005
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…
cond-mat.mtrl-sci2005
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…