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Package: quantum-espresso (6.3-3 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
alpha (unofficial port) 6.3-3 41,334.5 kB293,576.0 kB [list of files]
amd64 6.3-3 43,452.2 kB280,709.0 kB [list of files]
arm64 6.3-3 33,352.7 kB234,212.0 kB [list of files]
armhf 6.0-3.1+b1 16,940.4 kB110,747.0 kB [list of files]
hppa (unofficial port) 6.0-3.1+b1 24,088.6 kB166,857.0 kB [list of files]
hurd-i386 6.0-3.1 22,301.9 kB161,170.0 kB [list of files]
i386 6.3-3 40,054.7 kB279,590.0 kB [list of files]
kfreebsd-amd64 6.0-3.1 27,999.4 kB186,312.0 kB [list of files]
kfreebsd-i386 6.0-3.1 25,135.8 kB188,402.0 kB [list of files]
m68k (unofficial port) 6.3-3 25,689.2 kB228,799.0 kB [list of files]
mips 6.3-3 36,615.0 kB288,223.0 kB [list of files]
mips64el 6.3-3 36,367.3 kB285,014.0 kB [list of files]
mipsel 6.3-3 37,592.2 kB290,443.0 kB [list of files]
powerpcspe (unofficial port) 6.3-3 29,510.7 kB250,080.0 kB [list of files]
ppc64 (unofficial port) 6.3-3 39,290.8 kB296,640.0 kB [list of files]
ppc64el 6.0-3.1+b1 23,242.8 kB170,844.0 kB [list of files]
s390x 6.3-3 35,618.6 kB275,759.0 kB [list of files]
sh4 (unofficial port) 6.3-3 33,869.6 kB228,822.0 kB [list of files]
sparc64 (unofficial port) 6.3-3 32,319.6 kB260,736.0 kB [list of files]
x32 (unofficial port) 6.3-3 39,712.5 kB263,129.0 kB [list of files]