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What can QE do. News & Events. Quantum ESPRESSO v. 5.2.0. Version 5.2.0 of Quantum ESPRESSO is available for download. Quantum ESPRESSO v.5.1.2. Version 5.1.2 of Quantum ESPRESSO is available for download. 2015 Developers’ Meeting. Program of the 2015 developers meeting, held on 14th January 2014 in ICTP. (more…). Introductory illustration, J. Phys. Chem. Lett. 2, 813 (2011). Courtesy of R. Gebauer. What I cannot compute. I do not understand (adapted from Richard P. Feynman).

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What can QE do. News & Events. Quantum ESPRESSO v. 5.2.0. Version 5.2.0 of Quantum ESPRESSO is available for download. Quantum ESPRESSO v.5.1.2. Version 5.1.2 of Quantum ESPRESSO is available for download. 2015 Developers’ Meeting. Program of the 2015 developers meeting, held on 14th January 2014 in ICTP. (more…). Introductory illustration, J. Phys. Chem. Lett. 2, 813 (2011). Courtesy of R. Gebauer. What I cannot compute. I do not understand (adapted from Richard P. Feynman).

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QUANTUMESPRESSO - | quantum-espresso.org Reviews

https://quantum-espresso.org

What can QE do. News & Events. Quantum ESPRESSO v. 5.2.0. Version 5.2.0 of Quantum ESPRESSO is available for download. Quantum ESPRESSO v.5.1.2. Version 5.1.2 of Quantum ESPRESSO is available for download. 2015 Developers’ Meeting. Program of the 2015 developers meeting, held on 14th January 2014 in ICTP. (more…). Introductory illustration, J. Phys. Chem. Lett. 2, 813 (2011). Courtesy of R. Gebauer. What I cannot compute. I do not understand (adapted from Richard P. Feynman).

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media.quantum-espresso.org

| QUANTUM ESPRESSO MULTIMEDIA |

Vai al menu principale. Summer school on Materials modeling july 19-31,2009. Welcome to Quantum ESPRESSO multimedia website! Here you can find interactive material concerning activity of Quantum ESPRESSO developer group around the world. and many many more other features!

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quantum-espresso.org

1

Developers’ manual - QUANTUMESPRESSO

http://www.quantum-espresso.org/developers-manual

What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. The intended audience of the Developers’ Manual ( HTML. Is everybody who wants to:. Know how Quantum ESPRESSO works, including its internals;. Modify/customize/add/extend/improve/clean up Quantum ESPRESSO;. Know how to read data produced by the two DFT engines PWscf and CPV. The same category of people should also. This manual, of course. And the package-specific documentation. What I cannot compute.

2

Road Map - QUANTUMESPRESSO

http://www.quantum-espresso.org/road-map

What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. Updated January 12, 2016) The current stable version is v.5.3. Releases are packaged every 3-4 months. The next releases are planned for April 29 and September 3, 2016. The following is an incomplete list of major projects related to Quantum ESPRESSO development, with even more incomplete information on their status and future directions. Porting CP and PHonon to GPU ( Filippo Spiga. Matteo Calandra, Francesco Mauri).

3

FAQ - QUANTUMESPRESSO

http://www.quantum-espresso.org/faq

What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. 5 Frequent errors during execution. If you search information on Quantum ESPRESSO , the best starting point is the user guide. Further informations can be found following the links “Tutorials” from the Resources menu. If you are looking for somebody to talk with, look into the Contacts menu: the mailing list. Is the typical place where to ask questions about Quantum ESPRESSO . Frequent errors during execution.

4

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 ...

5

Download - QUANTUMESPRESSO

http://www.quantum-espresso.org/download

What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. Quantum ESPRESSO is an Open Source distribution. We shall greatly appreciate if scientific work done using Quantum ESPRESSO will contain an explicit acknowledgement and the following reference:. P Giannozzi, et al. JPhys:Condens.Matter, 21, 395502 (2009) http:/ dx.doi.org/10.1088/0953-8984/21/39/395502. Please also see the user documentation of each specific package. For further recommended citations. Last updated: Janua...

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christian.mendl.net

Dr. Christian B. Mendl -- Homepage

http://christian.mendl.net/pages/software.html

Dr Christian B. Mendl. Molecular dynamics simulations of classical anharmonic hard-point particle chains. C source code and Mathematica test files are available at GitHub. This code has been used for the simulations in the papers "Current fluctuations for anharmonic chains in thermal equilibrium" ( arXiv:1412.4609. And "Equilibrium time-correlation functions for one-dimensional hard-point systems" [ pdf. Nonlinear fluctuating hydrodynamics for anharmonic chains. For a detailed description. C implementati...

buonocof.wordpress.com

Metal-Organic Heterojunction: Thiophenthiolate Chemisorbed on Au(111) | (Re)searching Buonocof

https://buonocof.wordpress.com/scientific-activity/metal-organic-heterojunction-thiophenthiolate-chemisorbed-on-au111

Francesco Buonocore's Blog and Site. Metal-Organic Heterojunction: Thiophenthiolate Chemisorbed on Au(111). Electronic Affinity and Ionization Potential of Carbon Nanotubes. Interaction of Gold and Palladium with Armchair Carbon Nanotube. Doping metallic and semiconductor carbon nanotubes. Insights into electrical bistability of organic films. Metal-Organic Heterojunction: Thiophenthiolate Chemisorbed on Au(111). Thiophenthiolate chemisorbed over gold (111) surface and tilting angle theta. Along the z di...

ccpnc.ac.uk

CCP NC CCPNC/Ab-initio Nuclear Magnetic Resonance File Format

http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat

Collaborative Computational Project for NMR Crystallography. Ab-initio Nuclear Magnetic Resonance File Format. The purpose of this file format is to provide a complete archival and data processing format for the results of first principles calculation of NMR parameters. You can read the draft specification here magres-format.pdf. Updated 3rd Feb 2014). Feedback to Jonathan Yates (University of Oxford) jonathan.yates - at- materials.ox.ac.uk. Codes that support the file format. We'd love to hear!

yonseimtg.weebly.com

Facilities - MATERIALS THEORY GROUP

http://yonseimtg.weebly.com/facilities.html

Simulation Package ( VASP. Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization: Quantum-ESPRESSO. All-electron full-potential linearised augmented-plane wave (FP-LAPW) " El. Density functional for molecules and three-dimensional periodic solids ( DMol. Code for time-dependent density-functional theory (TD-DFT) calculations. Fritz Haber Institute - Ab Initio. Molecular Simulations ( FHI-aims. Visualization for Electronic and Structural Analysis ( VESTA. Rigorous ...

mabruno.weebly.com

Some links - Marco Bruno

http://mabruno.weebly.com/some-links.html

Some useful links . Associazione Italiana di Cristallografia (AIC):. Http:/ www.cristallografia.org/. International Union of Crystallography (IUCr): http:/ www.iucr.org/. Authors and Papers finder:. ISI Web of Knowledge. Authors and Papers finder: Scopus. Http:/ www.crisdi.unito.it. Software and Source codes:. ABINIT Home Page: http:/ www.abinit.org/. Http:/ www.crystal.unito.it/. QUANTUM ESPRESSO Home Page: http:/ www.quantum-espresso.org/. Http:/ www.fisica.uniud.it/ ercolessi/md/. Physics and Chemist...

wannier-transport.org

Links - Wannier Transport

http://www.wannier-transport.org/wiki/index.php/Links

Useful links, without any aims of completeness, are reported below:. CNR, Istituto Nanoscienze, S3 Center. Marco Buongiorno Nardelli's group. European THeoretical Spectroscopy Facility, ETSF. Retrieved from " http:/ www.wannier-transport.org/wiki/index.php? This page was last modified on 9 October 2012, at 17:41. This page has been accessed 4,559 times.

chipcat.eu

Prof. S. Fabris - chipCAT

http://chipcat.eu/prof-s-fabris

Design of thin-film nanocatalysts for on-chip fuel cell technology. Prof V. Matolín. Charles University in Prague. Prof J. Libuda. Prof S. Bourgeois. Université de Bourgogne à Dijon. Prof S. Fabris. Consiglio Nazionale delle Ricerche. Prof K. M. Neyman. ThunderNIL s.r.l. LET optomechanika Praha s.r.o. SolviCore GmbH and Co. KG. Www: http:/ www.democritos.it/the-group/index.php/Main/People-fabris. Consiglio Nazionale delle Ricerche (CNR).

glennklockwood.blogspot.com

Glenn K. Lockwood: December 2013

https://glennklockwood.blogspot.com/2013_12_01_archive.html

Glenn K. Lockwood. Personal thoughts and opinions of a supercomputing enthusiast. Saturday, December 14, 2013. High-Performance Virtualization: SR-IOV and InfiniBand. About a week ago I posted a brief introduction to SR-IOV and a few early results. SR-IOV performance over 10gig is a horse that is rapidly being beaten to death though, and in the arena of supercomputing, it's not even that relevant. Rather, InfiniBand dominates the high-end market. As such, I did not. This post is a little long, so please ...

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QUANTUMESPRESSO -

What can QE do. News & Events. Quantum ESPRESSO v. 5.2.0. Version 5.2.0 of Quantum ESPRESSO is available for download. Quantum ESPRESSO v.5.1.2. Version 5.1.2 of Quantum ESPRESSO is available for download. 2015 Developers’ Meeting. Program of the 2015 developers meeting, held on 14th January 2014 in ICTP. (more…). Introductory illustration, J. Phys. Chem. Lett. 2, 813 (2011). Courtesy of R. Gebauer. What I cannot compute. I do not understand (adapted from Richard P. Feynman).

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Quantum ESS

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Quantum Ethics

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Quantum Ethics: A Spinozist Interpretation of Quantum Field Theory

Of Quantum Field Theory. History of this book. How would Quantum Field Theory look like if we stopped for a while developing it further as if it were the draft of a yet-to-be-discovered Theory of Everything, and just started to reformulate the Standard Model as a mathematically and conceptually coherent physical theory? And what would such a theory tell us about the world and about ourselves, which remains hidden in the ill-defined formulations we’ve grown up with through the last decades? The question i...