Rozh Ali
Zatrudnienie
Słowa kluczowe Pomoc
Kontakt dla biznesu
Centrum Transferu Wiedzy i Technologii
- Lokalizacja
- Al. Zwycięstwa 27, 80-219 Gdańsk
- Telefon
- +48 58 348 62 62
- biznes@pg.edu.pl
Kontakt
- s175031@student.pg.edu.pl
Wybrane publikacje
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
We 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...
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