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Package: quantum-espresso (6.0-3.1 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
 * 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 6.0-3.1+b1 28,397.3 kB185,712.0 kB [list of files]
arm64 6.0-3.1+b1 19,148.2 kB139,174.0 kB [list of files]
armhf 6.0-3.1+b1 16,940.4 kB110,747.0 kB [list of files]
i386 6.0-3.1+b1 25,048.3 kB188,486.0 kB [list of files]
mips 6.0-3.1+b1 22,476.9 kB174,833.0 kB [list of files]
mips64el 6.0-3.1+b1 21,997.9 kB171,339.0 kB [list of files]
mipsel 6.0-3.1+b1 23,110.5 kB177,482.0 kB [list of files]
ppc64el 6.0-3.1+b1 23,242.8 kB170,844.0 kB [list of files]
s390x 6.0-3.1+b1 23,954.9 kB174,194.0 kB [list of files]