www.archive-org-2013.com » ORG » Q » QUANTUM-ESPRESSO

Choose link from "Titles, links and description words view":

Or switch to "Titles and links view".

    Archived pages: 195 . Archive date: 2013-11.

  • Title: QUANTUMESPRESSO -
    Descriptive info: .. Home.. Project.. Manifesto.. What can QE do.. Logos.. Download.. Resources.. Users resources.. FAQ.. Documentation.. Tutorials.. Tools.. Developers resources.. Developers manual.. Road Map.. Benchmarks.. QE-forge.. Pseudopotentials.. Contacts.. News Events.. News Archive.. Past Events.. SEARCH.. Forum.. News.. 28.. 08.. 13.. Advanced Quantum ESPRESSO Developer Training, 9-20 December 2013, ITALY.. Building on the.. previous QE Developer training.. , we are now organizing an advanced developer training, which includes three months of dedicated distance learning sessions and ten days of hands-on coding with QE developers.. As a result of this training marathon, we aim to implement two new features into QE distribution and publish one article detailing these advancements.. Deadline for application: 9-9-2013.. For more information and registration visit.. here.. 06.. 02.. Patches for Quantum ESPRESSO v.. 5.. 0.. 2.. 2 (..  ...   Research Work Quantum ESPRESSO Developer Training.. , ICTP Trieste, 11-28 March.. (more events are planned, stay tuned).. Introductory illustration, J.. Phys.. Chem.. Lett.. 2, 813 (2011).. Courtesy of R.. Gebauer.. "/>.. Phonons of SrTiO3 under strain, zero-frequency isosurface, Phys.. Rev.. 107, 257602 (2011) courtesy of T.. Birol.. Zn induced structural aggregation patterns of β-amyloid peptides.. Metallomics, 2012 Courtesy of G.. La Penna.. Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer.. 105 106601 (2010).. Courtesy of H.. Kulik.. Quantum ESPRESSO.. is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.. It is based on density-functional theory, plane waves, and pseudopotentials.. What I cannot.. compute.. , I do not understand (adapted from Richard P.. Feynman).. Adapted by R.. Sabatini on WordPress..

    Original link path: /
    Open archive

  • Title: Manifesto - QUANTUMESPRESSO
    Descriptive info: Quantum.. ESPRESSO.. has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project.. The Quantum.. distribution consists of a historical core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components.. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own  ...   the.. Quantum ESPRESSO Foundation.. Present members of the latter include.. Scuola Internazionale Superiore di Studi Avanzati.. , the.. Abdus Salam International Centre for Theoretical Physics.. (Trieste), the.. CINECA.. National Supercomputing Center (Bologna), the.. Ecole Polytechnique Fédérale de Lausanne.. University of North Texas.. (Dallas), in collaboration with many groups world-wide.. Courses on modern electronic-structure theory with hands-on tutorials on the Quantum.. codes are offered on a regular basis in collaboration with the.. in Trieste..

    Original link path: /project/manifesto/
    Open archive

  • Title: What can QE do - QUANTUMESPRESSO
    Descriptive info: Ground-state calculations.. Structural Optimization.. Transition states and minimum energy paths.. Ab-initio molecular dynamics.. Response properties (DFPT).. Spectroscopic properties.. Quantum Transport.. Platforms.. Ground-state calculations:.. Self-consistent total energies, forces, stresses;.. Kohn-Sham orbitals;.. 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);.. VdW corrections (DFT-D) or nonlocal VdW functionals (vdw-DF);.. Hubbard U (DFT+U);.. Berry s phase polarization;.. Spin-orbit coupling and noncollinear magnetism.. Structural Optimization:.. GDIIS with quasi-Newton BFGS preconditioning;.. Damped dynamics.. Transition states and minimum energy paths.. Nudged Elastic Band method (PWneb);.. Meta-Dynamics using the.. PLUMED.. plug-in.. Car-Parrinello Molecular Dynamics (CP);.. Born-Oppenheimer Molecular Dynamics (PWscf).. Response properties (density-functional perturbation theory):.. Phonon frequencies and eigenvectors at any wavevector;.. Full  ...   1.. -edge X-ray Absorption Spectra (XSpectra);.. Time-Dependent Density Functional Perturbation Theory (TDDFPT);.. Electronic excitations with Many-Body Perturbation Theory using.. YAMBO.. package.. GWL.. Quantum Transport:.. Ballistic Transport using.. PWCOND.. module;.. Coherent Transport from Maximally Localized Wannier Functions using.. WanT.. code;.. Maximally-localized Wannier functions and transport properties using.. WANNIER90.. code.. Platforms:.. Runs on almost every conceivable current architecture (really! also.. cell phones.. and.. playstations.. ): from large parallel machines (IBM SP and BlueGene, Cray XT, Altix, Nec SX) to workstations (HP, IBM, SUN, Intel, AMD) and single PCs running Linux, Windows, Mac OS-X, including clusters of 32-bit or 64-bit Intel or AMD processors with various connectivity (gigabit ethernet, myrinet, infiniband ) and.. GPUs.. Fully exploits math libraries such as MKL for Intel CPUs, ACML for AMD CPUs, ESSL for IBM machines..

    Original link path: /project/what-can-qe-do/
    Open archive

  • Title: Logos - QUANTUMESPRESSO
    Descriptive info: pdf.. format.. jpg..

    Original link path: /project/logos/
    Open archive

  • Title: Download - QUANTUMESPRESSO
    Descriptive info: Download sites.. Download page.. SVN repository.. Daily Snapshot.. Previous versions.. Quantum ESPRESSO is an Open Source distribution.. We shall greatly appreciate if scientific work done using Quantum ESPRESSO will contain an explicit acknowledgment and the following reference :.. P.. Giannozzi, et al.. J.. Phys.. :Condens.. Matter, 21, 395502 (2009).. http://dx.. doi.. org/10.. 1088/0953-8984/21/39/395502.. (.. BibTeX format.. ).. Please also see the.. user documentation of each specific package.. for further recommended citations.. Quantum ESPRESSO is currently distributed as source packages.. Binary packages are available in the Debian.. testing.. unstable.. distribution, courtesy of DebiChem maintainers.. Since v.. 0 the distribution has been split into a base distribution and various specialized  ...   general documentation.. for more information.. The current stable version (v.. 2 plus patches:.. please install v.. 3 patches as well.. ) and the previous ones until v.. 4.. 1.. 3 can be downloaded from the.. download page.. of the developers portal QE-forge.. The GPU-enabled version can also be downloaded there: see the.. q-e-gpu project.. QE-forge page for more information and for downloads.. Interested in recent developments? Go to.. QE-forge.. : there you can access the latest version via the.. For a modified 4.. 2 version with exchange-hole dipole (XDM) method enabled, see.. Previous versions up to and including v.. 2 can be found.. here.. (last updated: Sept.. 13, 2013)..

    Original link path: /download/
    Open archive

  • Title: FAQ - QUANTUMESPRESSO
    Descriptive info: 1 Installation.. 2 Pseudopotentials.. 3 Input data.. 4 Parallel execution.. 5 Frequent errors during execution.. 6 Self Consistency.. 7 Phonons.. 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.. pw_forum.. is the typical place where to ask questions about Quantum ESPRESSO.. Installation.. Input data.. Parallel execution.. Frequent errors during execution.. Self Consistency.. Phonons..

    Original link path: /faq/
    Open archive

  • Title: General documentation - QUANTUMESPRESSO
    Descriptive info: General documentation.. Input data description.. Package-specific documentation.. The general documentation (.. HTML.. or.. pdf.. ) covers the installation and usage of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), version 5.. We refer the reader to the.. package-specific documentation.. The full Quantum ESPRESSO distribution contains the following core packages for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave basis set and pseudopotentials:.. PWscf (PW) : Plane-Wave Self-Consistent Field,.. CP (CPV): Car-Parrinello Molecular Dynamics.. It also includes the following more specialized packages:.. PWneb (NEB) : energy barriers and reaction pathways through the Nudged Elastic Band method,.. PHonon : phonons with Density-Functional Perturbation Theory,.. PostProc (PP) : various utilities for data postprocessing,.. PWcond.. : ballistic conductance,.. XSPECTRA : K-edge X-ray adsorption spectra,.. (Gauge-Independent Projector Augmented Waves): NMR chemical shifts and EPR g-tensor.. TDDFPT  ...   density of states (PDOS) and of the free energy in the Quasi-Harmonic Approximation (to be used in conjunction with PHonon).. PlotPhon : phonon dispersion plotting utility (to be used in conjunction with PHonon).. Several additional packages that exploit data produced by Quantum ESPRESSO or patch some Quantum ESPRESSO routines can be installed as plug-ins:.. : maximally localized Wannier functions.. : quantum transport properties with Wannier functions.. : electronic excitations within Many-Body Perturbation Theory: GW and Bethe-Salpeter equation.. : calculation of free-energy surface through metadynamics.. A copy of required external libraries is included:.. iotk : an Input-Output ToolKit,.. BLAS and LAPACK.. Important Notice:.. since v.. 0 only core packages, libraries and some more specialized packages are included in the base distribution.. All other packages and plug-ins are automatically downloaded and installed on demand after the installation of the base distribution..

    Original link path: /users-manual/
    Open archive

  • Title: Tutorials - QUANTUMESPRESSO
    Descriptive info: Shanghai 2013.. Tutorials and Lectures from Workshops.. ICTP-NSFC Joint School on Modern Electronic Structure Computations.. , Fudan University, Shanghai, July 10-12, 2013.. Quantum Chemistry with Quantum ESPRESSO.. : a tutorial by Heather Kulik, MIT.. NSF/Democritos Summer School on Materials Modeling from First-Principles: Theory and Practice, Santa Barbara, July 2009.. Hands-on Tutorial of Quantum ESPRESSO.. , series of presentations providing both theoretical background information as well as practical help for calculations.. More Quantum ESPRESSO Tutorials during Schools:.. Memories of the Quantum Espresso 2012 Workshop at Penn State.. Hands-on Tutorial on Electronic Structure Computations, ICTP Trieste, January 2011.. African School on Electronic Structure Methods and Applications, Cape Town, July 2010.. Latin American School on Computational Materials Science, Santiago, Chile, January 2009.. Bangalore Summer School on Electronic Structure  ...   from the nanoscale to the macroscale.. , This webpage provides a series of links to powerpoint and video lectures given at North Carolina State University by Marco Buongiorno Nardelli on different first principle approaches.. It also includes two lectures on how to run a real simulation with PWscf.. Quantum ESPRESSO Survival Guide.. from the.. Materials Computation Center.. 2006 Summer School on Computational Materials Science, together with the.. Lecture videos.. Building Nanostructures Bit by Bit.. Lectures and Tutorials from the 2006.. Cornell Nanoscale Facility.. Fall Modeling Workshop.. This contains general information on plane wave and real space density functional approaches, classical and car-parrinello molecular dynamics, nanophotonics, and more.. VLab Lectures.. This webpage provides a series of lectures on density functional theory as well as practical applications..

    Original link path: /tutorials/
    Open archive

  • Title: User tools - QUANTUMESPRESSO
    Descriptive info: User tools.. Input data can be prepared using the graphical user interface.. PWGui.. Visualization of the results can be obtained using.. XCrySDen.. Other software that can produce input data or read output data for Quantum.. :.. GDIS.. J-ICE.. VMD.. gOpenMol.. VESTA..

    Original link path: /tools/
    Open archive

  • Title: Developers’ manual - QUANTUMESPRESSO
    Descriptive info: HTML version.. PDF version.. The intended audience of the Developers Manual (.. ) 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.. write.. this manual, of course.. People who want to know about the capabilities of Quantum ESPRESSO, or who want just to use it, should read the.. and the.. People who want to know about the methods or the physics behind Quantum ESPRESSO should read first the relevant literature..

    Original link path: /developers-manual/
    Open archive

  • Title: Road Map - QUANTUMESPRESSO
    Descriptive info: (Updated Octt.. 23, 2013) The current stable version is v.. 3 (5.. 2 with patches, also available from the download site).. This is the last stable version of the 5.. 0 series.. The next 5.. 1 version will be released later in 2013 or more likely early 2014, hopefully containing.. QM-MM interface with LAMMPS using MPI (socket-based version exists).. Hybrid functionals with US-PP and PAW (.. Lorenzo Paulatto.. Projects.. 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.. Redesign of XML-based I/O: see the.. xml forum.. on qe-forge.. org.. Improved parallelization for linear response codes: PRACE project by ICHEC and UNINETT Sigma, with CINECA support (.. Ivan Girotto.. ,.. Fabio Affinito.. Michael Lysaght.. ).. Porting PHonon to GPU (.. Filippo Spiga.. Hybrid functionals in CP with Wannier functions (Car group in Princeton,.. Paolo Giannozzi.. External interfaces with genetic/evolutionary algorithm:.. with XtalOpt (released:.. http://xtalopt.. openmolecules.. net/wiki/index.. fcgi/.. with Ames code (working interface with 4.. 2 exists).. with USPEX (released:.. http://han.. ess.. sunysb.. edu/~USPEX/.. Interface with MOKA builder by.. Riccardo Sabatini.. Generalization of third-order response to calculation of C(-q1,-q2,q1+q2) (.. Lorenzo Paulatto.. Electrostatics with periodic image corrections (.. Ismaila Dabo.. Solvent and electrochemical models (.. Oliviero Andreussi.. Nicola Marzari.. High-throughput (.. Boris Kozinsky.. Giovanni Pizzi.. Andrea Cepellotti.. ,.. Marco Fornari.. Non-Koopmans self-interaction correction (PRB 82, 2010) (.. Giovanni Borghi.. Linh Nguyen.. Phonons with  ...   into QE.. Things you can do to help QE.. The following list includes simple projects, mostly computational rather than physical, suitable for an internship or for summer students.. Improve packaging.. help with existing Debian packages (available in DebiChem).. produce binary packages in other formats: RPM, Mac OS-X, Windows (bleah!) executables.. graphical web interface for on-line selection (with dependencies) and download of QE packages: build-your-own-QE.. Improve performances.. analyse performances of FFTs and linear algebra operations on some relevant architecture (e.. g.. the more recent intel cpus), locate and remove bottlenecks.. analyze OpenMP parallelization and improve it.. Improve robustness of QE with respect to compiler weirdness.. examine problems leading to miscompilation of the various QE packages (especially iotk), find workarounds, or find the origin of the problem in open-source compilers like gfortran.. Improve XML-Fortran interface.. make it possible for iotk to save large files in (portable) hdf or unicode format instead of (non-portable) binary format; or to write formatted but compressed (gzipped, bzipped ) files.. Improve interfacing with scripting (or even non-scripting) languages.. write a QE library that is easily callable from python or other languages.. Improve pseudopotential format.. design a better format for pseudopotentials, based on a well-structured and self-documented xml format.. produce conversion tools to such format for as many other formats as possible.. Tools for verification.. extend automated tests to cover more QE packages and more kinds of calculations; make it less sensitive to small numerical errors..

    Original link path: /road-map/
    Open archive


  • Archived pages: 195