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Package: quantum-espresso (6.7-2 and others)

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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

Tags: Role: Program

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Download quantum-espresso

Download for all available architectures
Architecture Version Package Size Installed Size Files
amd64 6.7-2+b1 46,521.6 kB280,367.0 kB [list of files]
arm64 6.7-2+b1 35,822.4 kB236,849.0 kB [list of files]
armhf 6.7-2+b1 30,930.1 kB185,422.0 kB [list of files]
i386 6.7-2+b1 41,818.9 kB275,413.0 kB [list of files]
mips64el 6.7-2+b1 39,486.6 kB282,787.0 kB [list of files]
mipsel 6.7-2+b1 43,240.4 kB285,652.0 kB [list of files]
ppc64el 6.7-2+b1 51,217.2 kB293,320.0 kB [list of files]
s390x 6.7-2+b1 41,381.6 kB280,937.0 kB [list of files]