Wyszukiwarka
Rozh Ali
Zatrudnienie
Słowa kluczowe Pomoc
Publikacje
Filtry
wszystkich: 1
Katalog Publikacji
Rok 2021
-
Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublikacjaWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
wyświetlono 453 razy