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[ Kaynak: espresso  ]

Paket: quantum-espresso (6.3-4)

quantum-espresso için bağlantılar

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espresso Kaynak Paketini İndir:

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Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).

Features include:

 * Ground-state single-point and band structure calculations using plane-wave
   self-consistent total energies, forces and stresses
 * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW
   (Projector Augmented Waves)
 * Various exchange-correlation functionals, from LDA to generalized-gradient
   corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and
   hybrid functionals (PBE0, B3LYP, HSE)
 * Car-Parrinello and Born-Oppenheimer Molecular Dynamics
 * Structural Optimization including transition states and minimum energy
   paths
 * Spin-orbit coupling and noncollinear magnetism
 * Response properties including phonon frequencies and
   eigenvectors, effective charges and dielectric tensors, Infrared and
   Raman cross-sections, EPR and NMR chemical shifts
 * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS)
   and electronic excitations

quantum-espresso ile İlgili Diğer Paketler

  • bağımlılıklar
  • tavsiye edilen
  • önerilen
  • enhances

quantum-espresso indir

Tüm mevcut mimariler için indir
Mimari Paket Boyutu Kurulu Boyut Dosyalar
amd64 42.636,2 kB277.876,0 kB [dosya listesi]
arm64 33.382,8 kB233.195,0 kB [dosya listesi]
armhf 28.045,3 kB180.721,0 kB [dosya listesi]
i386 40.044,9 kB279.537,0 kB [dosya listesi]