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Pakket: abinit (9.2.2-1)

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package for electronic structure calculations

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.

ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.

This package contains the executables needed to perform calculations (however, pseudopotentials are not supplied). For a set of pseudopotentials, install the abinit-data package.

Tags: Field: Chemistry, Physics, Role: Program

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Pakket downloaden voor alle beschikbare platforms
Platform Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 26.126,9 kB159.787,0 kB [overzicht]
arm64 22.826,6 kB138.567,0 kB [overzicht]
armel 24.195,2 kB154.585,0 kB [overzicht]
armhf 22.302,8 kB122.842,0 kB [overzicht]
i386 25.430,7 kB166.289,0 kB [overzicht]
mips64el 21.568,3 kB153.632,0 kB [overzicht]
mipsel 22.607,2 kB155.733,0 kB [overzicht]
ppc64el 26.050,0 kB158.855,0 kB [overzicht]
s390x 22.206,2 kB153.013,0 kB [overzicht]