From owner-chemistry@ccl.net Mon Jan 16 08:51:01 2017 From: "Artem R. Oganov artem.oganov~!~sunysb.edu" To: CCL Subject: CCL:G: Structure prediction with USPEX code (Shanghai, 16-20 June 2017) Message-Id: <-52605-170116084950-29065-zLrP9BhtLs7d5nt59tzycA^_^server.ccl.net> X-Original-From: "Artem R. Oganov" Date: Mon, 16 Jan 2017 08:49:49 -0500 Sent to CCL by: "Artem R. Oganov" [artem.oganov%a%sunysb.edu] Announcements of conferences, workshops, schools.. USPEX workshop (Shanghai, 16-20 June 2017) (No replies) artem 2 days ago Dear colleagues, We would like to invite you to participate in the 13th USPEX workshop, which will take place in Shanghai (China) on 16-20 June 2017. Please see details at: http://hpstar.ac.cn/contents/203/6166.html We suggest that you register at your earliest convenience, by sending an e-mail with your CV to us at: uspex.register(a)hpstar.ac.cn. This workshop will be particularly exciting because it will be coupled with the TOPOS workshop (TOPOS is a world-leading program, written by V.A. Blatov, for analyzing crystal structures and their topology). This will allow the attendees to master two unique and world-leading codes - USPEX for predicting crystal structures, and TOPOS to analyze and understand them in depth. The total program is in 4 days - two days for TOPOS and two for USPEX. Both parts of the workshop will include top-level lectures by developers and experienced users of USPEX and TOPOS, and practical sessions with both codes. We look forward to seeing you in Shanghai. Artem R. Oganov, on behalf of the organizers ********************** About the USPEX code (http://uspex-team.org): USPEX is the leading code for the prediction of structures of crystals, two-dimensional materials, surfaces, grain boundaries, polymers, molecules and nanoparticles. It incorporates several methods: -evolutionary algorithm USPEX for structure prediction -evolutionary metadynamics algorithm for crystal structure and transformation path predictions -variable-cell nudged elastic band (VCNEB) and transition path sampling (TPS) methods for predicting mechanisms of phase transitions -additional methods, such as adaptations of particle-swarm optimization and minima hopping methods. USPEX code is currently used by >3600 scientists around the world. It allows prediction of stable structures and compositions of materials that are stable at given external conditions (pressure, chemical potentials) or possess target physical properties. It can build structures from atoms or prespecified molecules, use information about unit cell parameters and space group symmetry. Full support of space groups, plane groups and point groups of symmetry is available. Among properties that it can optimize are density, elastic and dielectric properties, band gap, density of states at the Fermi level, fracture toughness, hardness, magnetization, thermoelectric figure of merit ZT, refractive index, birefringence, etc. (most of these functionalities are available in the current release, 9.4.4, while some will be made available in the version 10.1). USPEX can be used in local or remote modes, with sequential or massively parallel execution. It is interfaced with VASP, SIESTA, GULP, CASTEP, Quantum Espresso, ATK, LAMMPS, Gaussian, FHIaims, DMACRYS, CP2k, Tinker, MOPAC. From owner-chemistry@ccl.net Mon Jan 16 09:35:00 2017 From: "Peter Kraus peter.kraus,+,theochem.uni-hannover.de" To: CCL Subject: CCL: Time dependent wave-packet software Message-Id: <-52606-170116060613-10241-tkhyhQDSe/8dvY8UTYIxkA(!)server.ccl.net> X-Original-From: "Peter Kraus" Date: Mon, 16 Jan 2017 06:06:11 -0500 Sent to CCL by: "Peter Kraus" [peter.kraus#,#theochem.uni-hannover.de] Dear CCL subscribers, I would like to calculate reaction probabilities over two 2-D potential energy surfaces, given an initially thermalised distribution of reactants. I already have the two 2-D PES's. The system is dissociative adsorption of hydrogen on a metal surface, with the two dimensions being H-H separation and the surface-H2 distance. One of the methods I often see in the literature is time dependent wave-packet calculations. Can anyone advise a linux-compatible free-for-academics software that meets my criteria? Alternatively, I believe this should also be possible using classical MD (eg. with LAMMPS), where the potential would be imposed from my pre-computed data. Is this possible? How would I impose a thermalised distribution of starting geometries? Many thanks, Peter -- Dr. Peter Kraus Theoretical Chemistry Institut fr Physikalische Chemie und Elektrochemie Leibniz Universitt Hannover Callinstr. 3A 30167