testwp.qe-forge.it
| QUANTUMESPRESSO |
http://testwp.qe-forge.it/whatcanqedo.php
Vai al menu principale. WHAT CAN QE DO? WHAT CAN QE DO. Self-consistent total energies, forces, stresses;. Electronic minimization with iterative diagonalization techniques, damped-dynamics, conjugate-gradients;. Gamma-point and k-point sampling, and a variety of broadening schemes (Fermi-Dirac, Gaussian, Methfessel-Paxton, and Marzari-Vanderbilt);. Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves);. Nonlocal VdW functionals using JuNoLo. Isoenthalpic...
quantum-espresso.org
User tools - QUANTUMESPRESSO
http://www.quantum-espresso.org/tools
What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. Input data can be prepared using the graphical user interface PWGui. An alternative graphical user interface running on WIndows: Burai. Visualization of the results can be obtained using XCrySDen. An experimental web-based interface is available at NERSC: see the presentation video. Contact the authors if interested in trying it. On-line converter available at this link. Self-consistent continuum solvation model. Phonon ...
quantum-espresso.org
What can QE do - QUANTUMESPRESSO
http://www.quantum-espresso.org/project/what-can-qe-do
What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. What can QE do. What can QE do. Transition states and minimum energy paths. Self-consistent total energies, forces, stresses;. Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves);. Several exchange-correlation functionals: from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE);.
nanoscience.unimore.it
Theoretical Nanoscience - Arrigo Calzolari
http://www.nanoscience.unimore.it/arrigo.html
Via Campi 213a, I-41100 Modena Italy. E-mail: arrigo.calzolari@nano.cnr.it. Researcher (10/2010 - present) CNR-NANO S3 Modena, IT. Researcher (09/2009 - 09/2010) CRN-IOM DEMOCRITOS, Trieste, IT. Researcher (07/2007 - 08/2009) CNR-INFM S3, Modena, IT. Postdoc (03/2003 - 06/2007) CNR-INFM S3, Modena, IT. Ab initio study of the structural, electronic, optical and transport properties of nanostructures and interfaces for molecular electronics and photovoltaics applications. Referee for scientific journals (i...
nanoscience.unimo.it
Theoretical Nanoscience - Arrigo Calzolari
http://www.nanoscience.unimo.it/arrigo.html
Via Campi 213a, I-41100 Modena Italy. E-mail: arrigo.calzolari@nano.cnr.it. Researcher (10/2010 - present) CNR-NANO S3 Modena, IT. Researcher (09/2009 - 09/2010) CRN-IOM DEMOCRITOS, Trieste, IT. Researcher (07/2007 - 08/2009) CNR-INFM S3, Modena, IT. Postdoc (03/2003 - 06/2007) CNR-INFM S3, Modena, IT. Ab initio study of the structural, electronic, optical and transport properties of nanostructures and interfaces for molecular electronics and photovoltaics applications. Referee for scientific journals (i...
wannier.org
wannier.org
http://www.wannier.org/history.html
The research and development of maximally-localised Wannier functions [ REF. Has been supported during the years by the National Science Foundation, especially its Division of Materials Research, and more recently by DARPA. Of the Cambridge-Keele collaboration. In those early days, maximally-localised Wannier functions were used by the American Physical Society in the announcement of Walter Kohn's Nobel Prize for the development of density-functional theory (see here. And Wannier functions centers repres...
quantum-espresso.org
General documentation - QUANTUMESPRESSO
http://www.quantum-espresso.org/users-manual
What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. The general documentation ( HTML. Covers the installation and usage of the current stable release of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization). We refer the reader to the package-specific documentation. PWscf (PW) : Plane-Wave Self-Consistent Field,. CP (CPV): Car-Parrinello Molecular Dynamics. It also includes the following more specialized packages:. QHA :...
