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[ascl:1806.006] QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. QE performs ground-state calculations such as self-consistent total energies, forces, stresses and Kohn-Sham orbitals, Car-Parrinello and Born-Oppenheimer molecular dynamics, and quantum transport such as ballistic transport, coherent transport from maximally localized Wannier functions, and Kubo-Greenwood electrical conductivity. It can also determine spectroscopic properties and examine time-dependent density functional perturbations and electronic excitations, and has a wide range of other functions.

Code site:
https://www.quantum-espresso.org/ https://github.com/QEF/q-e
Appears in:
http://adsabs.harvard.edu/abs/2009JPCM...21M5502G http://adsabs.harvard.edu/abs/2017JPCM...29T5901G http://adsabs.harvard.edu/abs/2018MolAs..12....1M
Bibcode:
2018ascl.soft06006G
Preferred citation method:

Please see citation information here: https://www.quantum-espresso.org/bibtex-format


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ascl:1806.006
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