all options
wheezy  ] [  jessie  ] [  sid  ]
[ Source: espresso  ]

Package: quantum-espresso (5.0-1)

Links for quantum-espresso

Screenshot

Debian Resources:

Download Source Package espresso:

Maintainers:

External Resources:

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

Tags: Role: Program

Other Packages Related to quantum-espresso

  • depends
  • recommends
  • suggests
  • enhances

Download quantum-espresso

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 40,148.9 kB94,875.0 kB [list of files]
armel 41,303.1 kB92,240.0 kB [list of files]
armhf 36,921.3 kB62,937.0 kB [list of files]
i386 34,067.3 kB86,017.0 kB [list of files]
ia64 64,415.9 kB178,078.0 kB [list of files]
kfreebsd-amd64 40,148.4 kB94,871.0 kB [list of files]
kfreebsd-i386 34,064.6 kB85,988.0 kB [list of files]
mips 37,355.6 kB80,429.0 kB [list of files]
mipsel 33,768.8 kB74,248.0 kB [list of files]
powerpc 38,001.7 kB73,205.0 kB [list of files]
s390 34,773.7 kB73,050.0 kB [list of files]
s390x 39,526.4 kB85,947.0 kB [list of files]
sparc 36,954.6 kB74,273.0 kB [list of files]