Automated generation of highly accurate, efficient and transferable pseudopotentials

2015/06/27 by R.A. Hansel, Rachael Hansel, C.N. Brock +7 · 15 citations
Chemistry · Engineering · Materials Science · Mathematics · #Ab initio #Algorithm #Atomic orbital #Atomic physics #Chemistry #Computational chemistry #Computational physics #Computer science #Density functional theory #Electron #Machine Learning in Materials Science #Mathematics #Physics #Pseudopotential #Quantum mechanics #Thermal Expansion and Ionic Conductivity #Thermodynamic and Structural Properties of Metals and Alloys

paper · open access · doi:10.1016/j.cpc.2015.06.014

published in Computer Physics Communications 196, 267-275 (Elsevier BV)

openalex publication_date 2015/06/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

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