Quantum ESPRESSO is an integrated suite of Open-Source computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials.
Quantum ESPRESSO stands for opEn Source Package for Research in
Electronic Structure, Simulation, and Optimization.
Quantum ESPRESSO is evolving towards a distribution of independent and
inter-operable codes in the spirit of an open-source project.
Researchers active in the field of electronic-structure calculations
are encouraged to participate in the project by contributing their own
codes or by implementing their own ideas into existing codes
* Get started:
* Full manual:
and in the /opt/bwhpc/common/phys/quantum_espresso/5.1.2/Doc folder.
* Quantum-Escpresso example-data can be found here:
* bwHPC examples and a moab example script can be found here:
Quantum ESPRESSO is an Open Source distribution. We shall greatly appreciate
if scientific work done using Quantum ESPRESSO will contain an explicit
acknowledgement and the following reference:
P. Giannozzi, et al J.Phys.:Condens.Matter, 21, 395502 (2009)
http://dx.doi.org/10.1088/0953-8984/21/39/395502 . (BibTeX format).
Please also see the user documentation of each specific package for
further recommended citations
In case of problems, please contact: bwhpc (at) uni-konstanz.de
This module is available for all users.