Strengthening materials by changing the number of valence electrons
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.12.037
Abstract: Abstract The elastic properties and electronic structures of transition metal compounds Cr5B3, Nb5Si3, Ta5Si3, Nb5Ge3, and Ta5Ge3, all having the Cr5B3-type structure, were studied using first-principles calculations. Because the chemical elements involved in the materials… read more here.
Keywords: changing number; materials changing; number valence; valence electrons ... See more keywords
Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N2 ln N) Scaling in the Plane-Waves Formalism.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00657
Abstract: We introduce a method for reducing the number of valence states entering the calculation of screened the Coulomb interaction W in GW calculations. In this way, denoting with N the generic size of a system,… read more here.
Keywords: number valence; faster calculations; deterministic faster; valence states ... See more keywords