Paket: quantum-espresso (6.3-4)

[ Quellcode: 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

Markierungen: Rolle: Programm

Andere Pakete mit Bezug zu quantum-espresso

• dep: libblas3

  Grundlegende Unterprogramme für Lineare Algebra, gemeinsame Bibliothek

  oder libblas.so.3

  virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.27)

  GNU-C-Bibliothek: Laufzeitbibliotheken
  auch ein virtuelles Paket, bereitgestellt durch libc6-udeb

• dep: libelpa4 (>= 2016.05.001)

  Eigenvalue SoLvers for Petaflop-Applications

• dep: libfftw3-double3 (>= 3.3.5)

  Bibliothek zur Berechnung Schneller Fourier-Transformationen (doppelte Genauigkeit)

• dep: libgcc1 (>= 1:4.0)

  GCC Support-Bibliothek

• dep: libgfortran5 (>= 8)

  Laufzeitbibliothek für GNU-Fortran-Anwendungen

• dep: liblapack3

  Bibliothek von Routinen für Lineare Algebra (3) - gemeinsame Version

  oder liblapack.so.3

  virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas-base

• dep: libopenmpi3

  Leistungsstarke Message-Passing-Bibliothek - Laufzeitbibliotheken

• dep: libquadmath0 (>= 4.6) [amd64, i386]

  GCC-Bibliothek für Mathematik vierfacher Genauigkeit

• dep: libscalapack-openmpi2.0

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• rec: quantum-espresso-data

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

quantum-espresso herunterladen

Download für alle verfügbaren Architekturen

Architektur	Paketgröße	Größe (installiert)	Dateien
amd64	42.636,2 kB	277.876,0 kB	[Liste der Dateien]
arm64	33.382,8 kB	233.195,0 kB	[Liste der Dateien]
armhf	28.045,3 kB	180.721,0 kB	[Liste der Dateien]
i386	40.044,9 kB	279.537,0 kB	[Liste der Dateien]