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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
alpha (unofficial port) 6.5-2 49,079.1 kB310,514.0 kB [list of files]
amd64 6.7-2 47,127.3 kB280,592.0 kB [list of files]
arm64 6.7-2 35,920.4 kB237,268.0 kB [list of files]
armhf 6.7-2 31,174.5 kB185,889.0 kB [list of files]
hppa (unofficial port) 6.7-1 46,417.5 kB286,883.0 kB [list of files]
i386 6.7-2 42,474.1 kB276,144.0 kB [list of files]
m68k (unofficial port) 6.7-2 27,833.6 kB227,011.0 kB [list of files]
mips64el 6.7-2 39,781.7 kB282,913.0 kB [list of files]
mipsel 6.7-2 43,652.0 kB286,142.0 kB [list of files]
ppc64 (unofficial port) 6.7-2 53,137.0 kB302,921.0 kB [list of files]
ppc64el 6.7-2 51,100.0 kB292,871.0 kB [list of files]
riscv64 (unofficial port) 6.7-2 37,568.4 kB203,251.0 kB [list of files]
s390x 6.7-2 41,630.9 kB281,228.0 kB [list of files]
sh4 (unofficial port) 6.7-2 37,087.2 kB226,719.0 kB [list of files]
sparc64 (unofficial port) 6.7-2 35,058.0 kB256,605.0 kB [list of files]
x32 (unofficial port) 6.7-2 41,479.2 kB262,667.0 kB [list of files]