Difference between revisions of "Software:qespresso"

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Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms - from Car-Parrinello molecular dynamics to density-functional perturbation theory - and applied in the last twenty years by some of the leading materials modeling groups worldwide. Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste - Udine) and of its partners, in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Federale de Lausanne, Princeton University, and the Massachusetts Institute of Technology.
 
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms - from Car-Parrinello molecular dynamics to density-functional perturbation theory - and applied in the last twenty years by some of the leading materials modeling groups worldwide. Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste - Udine) and of its partners, in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Federale de Lausanne, Princeton University, and the Massachusetts Institute of Technology.
 
* '''Important Notice''': ''Our current installation of QEspresso is "broken". If you want to use Qespresso, please contact us and we will try to re-install.''
 
* '''Important Notice''': ''Our current installation of QEspresso is "broken". If you want to use Qespresso, please contact us and we will try to re-install.''
* '''Current Version''':  5.0.2
+
* '''Current Version''':  5.2.1
 
* '''Platform/Cluster''': Linux / SW cluster
 
* '''Platform/Cluster''': Linux / SW cluster
 
* '''Location''':  /opt/qespresso
 
* '''Location''':  /opt/qespresso

Latest revision as of 19:38, 25 May 2016

Quantum Espresso

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms - from Car-Parrinello molecular dynamics to density-functional perturbation theory - and applied in the last twenty years by some of the leading materials modeling groups worldwide. Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste - Udine) and of its partners, in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Federale de Lausanne, Princeton University, and the Massachusetts Institute of Technology.

  • Important Notice: Our current installation of QEspresso is "broken". If you want to use Qespresso, please contact us and we will try to re-install.
  • Current Version: 5.2.1
  • Platform/Cluster: Linux / SW cluster
  • Location: /opt/qespresso
  • Related link: For information about Quantum Espresso go to the Quantum Espresso home page
  • Related packages: