What is Quantum ESPRESSO?
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 can be used for
- Ground-state calculations
- Structural Optimization
- Transition states and minimum energy paths
- Ab-initio molecular dynamics
- Response properties (DFPT)
- Spectroscopic properties
- Quantum Transport
Using Quantum ESPRESSO
To use Quantum ESPRESSO, please use the following commands:
| System | QE Version | Command |
|---|---|---|
| HPC2021 | 6.7 | module load quantumespresso/6.7 |
Citation
It is highly recommended 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
P. Giannozzi et al., J.Phys.:Condens.Matter 29, 465901 (2017) http://iopscience.iop.org/article/10.1088/1361-648X/aa8f79
and if you used the GPU-enabled version of the code:
P. Giannozzi et al., J. Chem. Phys. 152, 154105 (2020) https://doi.org/10.1063/5.0005082
Please also see the user documentation of each specific package for further recommended citations.
Additional Information
Quantum ESPRESSO Official site: http://www.quantum-espresso.org
Official User Manual: http://www.quantum-espresso.org/resources/users-manual
Official Tutorial: http://www.quantum-espresso.org/resources/tutorials