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Package: quantum-espresso (6.0-3)

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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 for all available architectures
Architecture Package Size Installed Size Files
amd64 27,795.8 kB184,498.0 kB [list of files]
arm64 18,328.0 kB139,072.0 kB [list of files]
armhf 17,408.2 kB112,157.0 kB [list of files]
i386 23,571.4 kB184,390.0 kB [list of files]
mips 22,301.8 kB174,504.0 kB [list of files]
mipsel 23,006.2 kB174,496.0 kB [list of files]
ppc64el 23,115.9 kB168,473.0 kB [list of files]
s390x 23,066.8 kB179,842.0 kB [list of files]