Quantum Espresso¶
Description¶
Quantum Espresso is a suite of open-source codes for electronic-structure calculations from first principles, based on density-functional theory, plane waves, and pseudopotentials, freely available online. Documentation of the code and its internal details can also be found in the Quantum Espresso manual.
Currently supported codes are:
- PW: Ground state properties, total energy, ionic relaxation, molecular dynamics, forces, etc...
- CP: Car-Parrinello molecular dynamics
- PH: Phonons from density functional perturbation theory
- Q2R: Fourier transform the dynamical matrices in the real space
- Matdyn: Fourier transform the dynamical matrices in the real space
- NEB: Energy barriers and reaction pathways using the Nudged Elastic Band (NEB) method
Moreover, support for further codes can be implemented adapting the namelist plugin.