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physics.chem-ph2021
Improving the Silicon Interactions of GFN-xTB
Leonid Komissarov, Toon Verstraelen
A general-purpose Density Functional Tight Binding method, the GFN-xTB model is gaining increased popularity in accurate simulations that are out of scope for conventional ab initi…
physics.chem-ph2021
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström +1
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and repro…