Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics

Дата и время публикации : 1997-05-26T10:52:11Z

Авторы публикации и институты :
Michel Bockstedte
Alexander Kley
Joerg Neugebauer
Matthias Scheffler

Ссылка на журнал-издание: Ссылка на журнал-издание не найдена
Коментарии к cтатье: 50 pages, 1 figure, subm. to Comp. Phys. Comm. Code available from http://www.rz-berlin.mpg.de/th/fhi96md.html or by downloading the source
Первичная категория: cond-mat

Все категории : cond-mat

Краткий обзор статьи: The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers.

Category: Physics