Binary package “quantum-espresso” in ubuntu noble
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
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).
.
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
Source package
Published versions
- quantum-espresso 6.7-2build2 in amd64 (Release)
- quantum-espresso 6.7-2build2 in amd64 (Proposed)
- quantum-espresso 6.7-2build2 in amd64 (Release)
- quantum-espresso 6.7-2build2 in amd64 (Updates)
- quantum-espresso 6.7-2build4 in amd64 (Proposed)
- quantum-espresso 6.7-2build4 in amd64 (Release)
- quantum-espresso 6.7-2build2 in arm64 (Release)
- quantum-espresso 6.7-2build2 in arm64 (Proposed)
- quantum-espresso 6.7-2build2 in arm64 (Release)
- quantum-espresso 6.7-2build2 in arm64 (Updates)
- quantum-espresso 6.7-2build4 in arm64 (Proposed)
- quantum-espresso 6.7-2build4 in arm64 (Release)
- quantum-espresso 6.7-2build2 in armhf (Release)
- quantum-espresso 6.7-2build2 in armhf (Proposed)
- quantum-espresso 6.7-2build2 in armhf (Release)
- quantum-espresso 6.7-2build2 in armhf (Updates)
- quantum-espresso 6.7-2build4 in armhf (Proposed)
- quantum-espresso 6.7-2build4 in armhf (Release)
- quantum-espresso 6.7-2build2 in ppc64el (Release)
- quantum-espresso 6.7-2build2 in ppc64el (Proposed)
- quantum-espresso 6.7-2build2 in ppc64el (Release)
- quantum-espresso 6.7-2build2 in ppc64el (Updates)
- quantum-espresso 6.7-2build4 in ppc64el (Proposed)
- quantum-espresso 6.7-2build4 in ppc64el (Release)
- quantum-espresso 6.7-2build2 in riscv64 (Release)
- quantum-espresso 6.7-2build2 in riscv64 (Proposed)
- quantum-espresso 6.7-2build2 in riscv64 (Release)
- quantum-espresso 6.7-2build2 in riscv64 (Updates)
- quantum-espresso 6.7-2build4 in riscv64 (Proposed)
- quantum-espresso 6.7-2build4 in riscv64 (Release)
- quantum-espresso 6.7-2build2 in s390x (Release)
- quantum-espresso 6.7-2build2 in s390x (Proposed)
- quantum-espresso 6.7-2build2 in s390x (Release)
- quantum-espresso 6.7-2build2 in s390x (Updates)
- quantum-espresso 6.7-2build4 in s390x (Proposed)
- quantum-espresso 6.7-2build4 in s390x (Release)