Package: abinit (9.10.4-3 and others)

[ Source: abinit  ]

paquete para calculo de estructuras electrónicas

ABINIT es un paquete cuyo principal programa permite encontrar el total de la energía, la densidad de carga y la estructura electrónica de sistemas de electrones y núcleos (moléculas y sólidos periódicos) dentro de la Teoría del Funcional de la densidad (DFT), utilizando pseudopotenciales y ondas planetarias base.

ABINIT también incluye opciones para optimizar la geometría de acuerdo a la DFT fuerzas y subraya, o para realizar simulaciones de dinámica molecular, el uso de estas fuerzas, o para generar matrices dinámicas, nacimiento de cargas efectivas, y dieléctricas tensores. Se pueden reconstruir estados excitados usando la teoría de la densidad funcional dependiente del tiempo (de moléculas), o dentro de la Teoría de Perturbaciones de muchos cuerpos (la aproximación GW). Además del código principal de ABINIT, se proporcionan diferentes programas de utilidad.

Este paquete contiene los ejecutables necesarios para realizar cálculos (de cualquier modo no se proporcionan los pseudopotenciales). Para un conjunto de pseudopotenciales instale el paquete abinit-data.

Tags: Field: Chemistry, Physics, Role: Program

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Download abinit

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	9.10.4-3	32,215.9 kB	180,095.0 kB	[list of files]
amd64	9.10.4-3+b1	34,078.4 kB	180,583.0 kB	[list of files]
arm64	9.10.4-3+b1	27,166.0 kB	157,689.0 kB	[list of files]
armel	9.10.4-3+b1	31,377.6 kB	175,251.0 kB	[list of files]
armhf	9.10.4-3+b1	27,424.3 kB	136,787.0 kB	[list of files]
hppa (unofficial port)	9.10.4-3	32,251.1 kB	171,270.0 kB	[list of files]
i386	9.10.4-3+b1	32,373.5 kB	189,868.0 kB	[list of files]
ia64 (unofficial port)	8.10.3-3	25,150.1 kB	138,842.0 kB	[list of files]
m68k (unofficial port)	9.10.4-3+b1	25,578.5 kB	162,919.0 kB	[list of files]
mips64el	9.10.4-3+b1	27,849.8 kB	173,613.0 kB	[list of files]
ppc64 (unofficial port)	9.10.4-3	33,304.3 kB	183,510.0 kB	[list of files]
ppc64el	9.10.4-3+b1	34,123.1 kB	180,347.0 kB	[list of files]
riscv64	9.10.4-3+b1	31,099.1 kB	151,729.0 kB	[list of files]
s390x	9.10.4-3+b1	36,561.4 kB	185,148.0 kB	[list of files]
sh4 (unofficial port)	9.10.4-3	39,934.4 kB	161,258.0 kB	[list of files]
sparc64 (unofficial port)	9.10.4-3+b1	29,493.5 kB	180,773.0 kB	[list of files]
x32 (unofficial port)	8.10.3-3	17,209.2 kB	70,685.0 kB	[list of files]