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cond-mat.mtrl-sci2022★ 74 cited
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
cond-mat.mtrl-sci2022★ 10 cited
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
Volker Blum, Mariana Rossi, Sebastian Kokott +1
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab in…