[ Bron: espresso ]
Pakket: quantum-espresso (6.4.1-1build2)
Verwijzigingen voor quantum-espresso
Trisquel bronnen:
Het bronpakket espresso downloaden:
Beheerder:
Original Maintainers:
- Debichem Team (Mailarchief)
- Michael Banck
Externe bronnen:
- Homepage [www.quantum-espresso.org]
Vergelijkbare pakketten:
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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- dep: libblas3
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- of libblas.so.3
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Ook een virtueel pakket geboden door: libc6-udeb
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- rec: quantum-espresso-data
- Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)