Projektzusammenfassung
Ziel des Projektes ist die Entwicklung und Implementierung eines maßgeschneiderten Programms, das semiempirische (neglect of diatomic differential overlap, NDDO) Molekülorbital Hartree-Fock und Konfigurationswechselwirkung (CI) Berechnungen an sehr großen Systemen durchführen kann.
Es wird angestrebt Modelle mit mehr als 20.000 Atomen zu berechnen, womit man innerhalb des vorliegenden Ansatzes national und international Neuland betritt.
www.konwihr.uni-erlangen.deProject summary
A custom-designed program will be developed and implemented to perform semiempirical molecular orbital (neglect of diatomic differential overlap, NDDO) Hartree-Fock (HF) and configuration interaction (CI) calculations on extremely large systems (5,000 to 50,000 atoms).
The program and the algorithms used will be conceived and optimized for very high performance on massively parallel computers.
www.konwihr.uni-erlangen.deQui puoi annotare un errore o proporre un miglioramento per questa voce PONS:
Come posso esportare le traduzioni nel trainer lessicale?
Ricorda che la lista dei vocaboli viene salvata soltanto sul tuo browser. Una volta esportata nel trainer lessicale, sarà disponibile su tutti i dispositivi.