Pregled bibliografske jedinice broj: 1011955
Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics // Computer physics communications, 177 (2007), 4; 357-361 doi:10.1016/j.cpc.2007.05.002 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1011955 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
Autori
Cvitaš, Marko Tomislav ; Althorpe, S.C.
Izvornik
Computer physics communications (0010-4655) 177
(2007), 4;
357-361
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
DEPENDENT SCHRODINGER-EQUATION ; CHEMICAL-REACTIONS ; SCATTERING
Sažetak
We show that the split-operator propagator of Feit and Fleck can be converted into a form that is easy to parallelize for a quantum system with Coriolis-coupled quantum dynamics. The angular kinetic energy part of the propagator is replaced by the Crank-Nicholson approximation, which makes the entire propagator tridiagonal in the quantum number Omega (the projection of the total angular momentum quantum number J onto the intermolecular axis). We demonstrate that the modified propagator is numerically stable and accurate, provided that the Crank-Nicholson approximation is applied to the entire angular kinetic energy operator.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
