Paket: quantum-espresso (6.7-2 und andere) [debports]

Links für quantum-espresso

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Homepage [www.quantum-espresso.org]

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

Andere Pakete mit Bezug zu quantum-espresso

hängt ab von

empfiehlt

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erweitert

dep: libblas3

Grundlegende Unterprogramme für Lineare Algebra, gemeinsame Bibliothek

oder libblas.so.3

virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34)

GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
dep: libfftw3-double3 (>= 3.3.10)

Bibliothek zur Berechnung Schneller Fourier-Transformationen (doppelte Genauigkeit)
dep: libgcc-s2 (>= 4.2.1)

GCC Support-Bibliothek
dep: libgfortran5 (>= 10)

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, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3t64 (>= 4.1.6)

Leistungsstarke Message-Passing-Bibliothek - Laufzeitbibliotheken
dep: libscalapack-openmpi2.2 (>= 2.2.1)

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	Version	Paketgröße	Größe (installiert)	Dateien
m68k (inoffizielle Portierung)	6.7-2+b3	26.456,7 kB	223.877,0 kB	[Liste der Dateien]