AiiDA-QE Interface

AiiDA - QE product details INTERSECT

The INTERSECT AiiDA-QE interface permits accessing and automatically controlling (through AiiDA) the execution of complex quantum mechanical calculations performed with the QE suite.

Quantum ESPRESSO is a suite of open-source codes for electronic-structure calculations from first principles, based on DFT, plane waves, and pseudopotentials.

Currently supported codes
PW: Ground state properties, total energy, ionic relaxation, molecular dynamics, forces, etc.
CP: Car-Parrinello molecular dynamics
PP: Electronic structure analysis;
PH: Phonons from density functional perturbation theory
TDDFPT: EELS and UV-vis absorption spectroscopy
GWW: many-body corrections
X-spectra: X-ray spectroscopy
Nudget Elastic Band (NEB): transition state barrier

Business Model

Free and Open Source Software (FOSS). This GPL software can be exploited for electronic-structure calculations and materials modeling consulting services.

Read more on Deliverable 4.7 “Business Plan Assessment and Revision” and write to for information.

Discover other INTERSECT key exploitable results on our website