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Kosmos
Astronomia Astrofizyka
Inne

Kultura
Sztuka dawna i współczesna, muzea i kolekcje

Metoda
Metodologia nauk, Matematyka, Filozofia, Miary i wagi, Pomiary

Materia
Substancje, reakcje, energia
Fizyka, chemia i inżynieria materiałowa

Człowiek
Antropologia kulturowa Socjologia Psychologia Zdrowie i medycyna

Wizje
Przewidywania Kosmologia Religie Ideologia Polityka

Ziemia
Geologia, geofizyka, geochemia, środowisko przyrodnicze

Życie
Biologia, biologia molekularna i genetyka

Cyberprzestrzeń
Technologia cyberprzestrzeni, cyberkultura, media i komunikacja

Działalność
Wiadomości | Gospodarka, biznes, zarządzanie, ekonomia

Technologie
Budownictwo, energetyka, transport, wytwarzanie, technologie informacyjne

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Linearized augmented planewave methods are known as the most precise numerical schemes for solving
the Kohn–Sham equations of density-functional theory (DFT). In this review, we describe how this
method is realized in the all-electron full-potential computer package, exciting. We emphasize the
variety of different related basis sets, subsumed as (linearized) augmented planewave plus local
orbital methods, discussing their pros and cons and we show that extremely high accuracy
(microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests,
exciting is not restricted to ground-state calculations, but has a major focus on excited-state
properties. It includes time-dependent DFT in the linear-response regime with various static and
dynamical exchange-correlation kernels. These are preferably used to compute optical and
electron-loss spectra for metals, molecules and semiconductors with weak electron–hole interactions.
exciting makes use of many-bod...

Kolekcje IOP - REVIEWS 2014/08/22 - 19:33 Czytaj