quantum-espresso binary package in Ubuntu Trusty i386
Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer
codes for electronic-
nanoscale. It is based on density-functional theory, plane waves, and
pseudopotentials (both norm-conserving, ultrasoft, and PAW).
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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 | ||
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2013-12-17 21:48:31 UTC | Published | Ubuntu Trusty i386 | release | universe | science | Optional | 5.0.2-5build1 | ||
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Deleted | Ubuntu Trusty i386 | proposed | universe | science | Optional | 5.0.2-5build1 | |||
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2013-12-17 21:52:37 UTC | Superseded | Ubuntu Trusty i386 | release | universe | science | Optional | 5.0.2-1 | ||
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2013-12-19 00:10:11 UTC | Deleted | Ubuntu Trusty i386 | proposed | universe | science | Optional | 5.0.2-1 | ||
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2013-10-22 17:09:08 UTC | Superseded | Ubuntu Trusty i386 | release | universe | science | Optional | 5.0-1 | ||
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