testwp.qe-forge.it
Main Page - QuantumEspresso
http://testwp.qe-forge.it/wiki/index.php
Log in / create account. Links, lecture notes, videos, examples used during Tutorials. Description of Input Data. More documentation on: PWCOND. Posting guidelines for the pw forum. Guidelines for reporting a problem or submitting a bug. Developer Resources: list of Projects. With Road Map, On Line. Additional info on Pseudopotentials. Notes on various Methodological Aspects. On the theoretical background of Quantum ESPRESSO. How to cite Quantum ESPRESSO. Of Quantum ESPRESSO applications.
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);.
mml.materials.ox.ac.uk
Materials Modelling Laboratory : Main - Classes browse
http://mml.materials.ox.ac.uk/Main/Classes
160; Home. 160; People. 160; Classes. 160; Seminars. 160; Workshops. 160; Openings. 160; Wannier90. 160; Quantum-ESPRESSO. 160; CASTEP. 160; EPW. Maths for Materials and Earth Sciences. Introduction to Materials Modelling. 2010 Department of Materials, University of Oxford.
mostofigroup.org
Publications - Mostofi Group
http://www.mostofigroup.org/publications
Symmetry switching of negative thermal expansion by chemical control. M S Senn, C. A. Murray, X. Luo, L. Wang, F.-T. Huang, S.-W. Cheng, A. Bombardi, C. Ablitt, A. A. Mostofi and N. C. Bristowe,. J Am Chem. Soc. 5479 (2016) [ OPEN ACCESS. The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study. J Phys.: Condens. Matter. 074003 (2016) [ OPEN ACCESS. E Poli, J. D. Elliott, N. D. M. Hine, A. A. Mostofi and G. Teobaldi. Mater Res. Innov. J Chem. Phys.
mml.materials.ox.ac.uk
Materials Modelling Laboratory : Main - People browse
http://mml.materials.ox.ac.uk/Main/People
160; Home. 160; People. 160; Classes. 160; Seminars. 160; Workshops. 160; Openings. 160; Wannier90. 160; Quantum-ESPRESSO. 160; CASTEP. 160; EPW. Lecturer in Materials Modelling. Lecturer in Materials Modelling. Prof Paul Madden FRS. Provost of The Queen's College. Prof David Pettifor CBE FRS. Dr Paul Warren, MML Manager. Simone Sturniolo, visiting from STFC. Miri Zilka, visiting from University of Warwick. Bernhard Seiser (DPhil 2007-2011). Miguel Osorio (visiting student 2010/2011).
vasp.at
Resources
http://www.vasp.at/index.php/resources
Monday, September 05, 2016. An industrially supported, compiled, and tested form of VASP is part of Materials Design. S MedeA software environment. Integrated with the world's leading structural databases, MedeA offers VASP users a comprehensive software platform for large-scale computational materials science and engineering. Is a crystalline and molecular structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interacti...
