quantum-espresso binary package in Ubuntu Precise i386
Quantum ESPRESSO is an integrated suite of computer codes for
electronic-
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-
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
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
---|---|---|---|---|---|---|---|---|---|
2011-10-18 10:04:13 UTC | Published | Ubuntu Precise i386 | release | universe | science | Optional | 4.3.2-1 | ||
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