Paket: quantum-espresso (6.7-2)

[ Kaynak: espresso  ]

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

Etiketler: Rol: Program

quantum-espresso ile İlgili Diğer Paketler

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  ya da libblas.so.3

  sanal paketi sağlayan libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

• dep: libfftw3-double3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libgcc-s1 (>= 4.0)

  GCC support library

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  ya da liblapack.so.3

  sanal paketi sağlayan libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.1.0)

  high performance message passing library -- shared library

• dep: libscalapack-openmpi2.1 (>= 2.1.0)

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• rec: quantum-espresso-data

  Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)

quantum-espresso indir

Tüm mevcut mimariler için indir

Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
arm64	35.920,4 kB	237.268,0 kB	[dosya listesi]