Package: quantum-espresso (6.7-2 and others)
Links for quantum-espresso
Debian Resources:
Download Source Package espresso:
Maintainers:
External Resources:
- Homepage [www.quantum-espresso.org]
Similar packages:
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
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Download quantum-espresso
Architecture | Version | Package Size | Installed Size | Files |
---|---|---|---|---|
alpha (unofficial port) | 6.5-2 | 49,079.1 kB | 310,514.0 kB | [list of files] |
amd64 | 6.7-2+b2 | 46,407.0 kB | 276,119.0 kB | [list of files] |
arm64 | 6.7-2+b2 | 36,378.7 kB | 240,083.0 kB | [list of files] |
armhf | 6.7-2+b3 | 31,605.1 kB | 186,464.0 kB | [list of files] |
hppa (unofficial port) | 6.7-2 | 43,375.2 kB | 284,863.0 kB | [list of files] |
i386 | 6.7-2+b2 | 43,617.9 kB | 276,773.0 kB | [list of files] |
ia64 (unofficial port) | 6.7-2+b2 | 100,182.5 kB | 544,380.0 kB | [list of files] |
m68k (unofficial port) | 6.7-2+b3 | 26,456.7 kB | 223,877.0 kB | [list of files] |
mips64el | 6.7-2+b3 | 40,659.1 kB | 284,934.0 kB | [list of files] |
ppc64 (unofficial port) | 6.7-2+b2 | 53,871.9 kB | 302,555.0 kB | [list of files] |
ppc64el | 6.7-2+b2 | 52,388.3 kB | 293,527.0 kB | [list of files] |
riscv64 | 6.7-2+b3 | 39,983.8 kB | 217,892.0 kB | [list of files] |
s390x | 6.7-2+b2 | 58,425.3 kB | 302,331.0 kB | [list of files] |
sh4 (unofficial port) | 6.7-2+b3 | 37,054.8 kB | 228,489.0 kB | [list of files] |
sparc64 (unofficial port) | 6.7-2+b2 | 42,046.8 kB | 296,837.0 kB | [list of files] |
x32 (unofficial port) | 6.7-2+b1 | 41,248.4 kB | 261,614.0 kB | [list of files] |