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Package: quantum-espresso (6.3-4 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) 6.3-4 41,271.2 kB291,783.0 kB [list of files]
amd64 6.3-4 42,636.2 kB277,876.0 kB [list of files]
arm64 6.3-4 33,382.8 kB233,195.0 kB [list of files]
armhf 6.3-4 28,045.3 kB180,721.0 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 6.3-4 40,044.9 kB279,537.0 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) 6.3-4 25,244.1 kB227,014.0 kB [list of files]
mips 6.3-4 36,436.7 kB287,046.0 kB [list of files]
mips64el 6.3-4 36,352.9 kB285,009.0 kB [list of files]
mipsel 6.3-4 37,618.7 kB289,270.0 kB [list of files]
powerpcspe (unofficial port) 6.3-4 29,194.3 kB249,511.0 kB [list of files]
ppc64 (unofficial port) 6.3-4 39,322.4 kB296,519.0 kB [list of files]
ppc64el 6.3-4 39,802.7 kB284,819.0 kB [list of files]
riscv64 (unofficial port) 6.3-4 35,911.4 kB201,642.0 kB [list of files]
s390x 6.3-4 35,639.0 kB275,766.0 kB [list of files]
sh4 (unofficial port) 6.3-4 32,837.0 kB226,909.0 kB [list of files]
sparc64 (unofficial port) 6.3-4 32,023.6 kB259,807.0 kB [list of files]
x32 (unofficial port) 6.3-4 39,271.6 kB261,064.0 kB [list of files]