A SOFTWARE FOR GENERATING AND OPTIMIZING PSEUDOPOTENTIALS Article Swipe

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Pseudopotential Density functional theory Computer science Code (set theory) Software Ab initio Statistical physics Computational science Physics Quantum mechanics Programming language Set (abstract data type)

Robert Cimrman , Jiří Vackář , Márk Novák ·

YOU? · · 2019 · Open Access · · DOI: https://doi.org/10.21495/71-0-77 · OA: W3028135823

We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that would be as precise as possible. The potentials will be constructed with help of our ab-initio electronic calculations code, that relies on the density functional theory and the pseudopotential approach. In this contribution we describe an approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials. A preliminary example is shown.