BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Use of High Performance Computing in (Bio)Chemistry DTSTART;VALUE=DATE-TIME:20121019T070000Z DTEND;VALUE=DATE-TIME:20121019T074500Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-168@indico.ipb.ac.rs DESCRIPTION:Speakers: Ivan O. Juranić (Department of Chemistry-IChTM\, Un iversity of Belgrade\, Njegoševa 12\, Belgrade\, Serbia)\nA short overvie w of computational modeling is presented. The major features of molecular geometry optimization are given\, and the computational demands are analyz ed. Short outlines of strategies that are in use for speeding-up of comput ation are presented\, too.\nIn the second part of presentation\, the speci fic examples\, and accompanying results of computational applications in c hemistry are given. The aim is to make a rational design of efficient drug s\, and\, on other hand\, to explain the mechanisms of complex chemical re actions. In last two centuries of Chemistry\, the models are in heart of a mazing progress made in it. Many models deal with non-observables\, and va lidity of model can be tested only by simulations. These simulations could be done on various levels of complexity\, and some illustrative examples are presented.\nA study of molecular potential energy surface (PES) is don e on QM level in order to explain the mechanism of the reaction of carbony l compounds with bromoform. A successful application of non-observable mo lecular descriptor – partial atomic charges - is presented\, too.\nThe a pplication of MM and MD simulations for the description of interaction of small molecules with proteins was successfully done on several examples. T he computationally derived molecular descriptors were used for statistical modeling of the correlation between molecular structure and biological ac tivity of compounds. These correlations give the leverage for the design of more potent drugs.\n\nhttps://events.saifa.rs/event/291/contributions/1 68/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/168/ END:VEVENT BEGIN:VEVENT SUMMARY:The impact of GISELA Science Gateway (GSG) on the supported Latin America VRC's DTSTART;VALUE=DATE-TIME:20121019T074500Z DTEND;VALUE=DATE-TIME:20121019T083000Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-169@indico.ipb.ac.rs DESCRIPTION:Speakers: Jesus Cruz Guzman (Universidad Nacional Autonoma de Mexico UNAM)\nhttps://events.saifa.rs/event/291/contributions/169/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/169/ END:VEVENT BEGIN:VEVENT SUMMARY:LinkSCEEM2: Development of an HPC ecoSystem in the Eastern Mediter ranean DTSTART;VALUE=DATE-TIME:20121018T070000Z DTEND;VALUE=DATE-TIME:20121018T074500Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-170@indico.ipb.ac.rs DESCRIPTION:Speakers: Jens Wiegand (CASTORC)\nhttps://events.saifa.rs/even t/291/contributions/170/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/170/ END:VEVENT BEGIN:VEVENT SUMMARY:International HPC - Building bigger pyramide DTSTART;VALUE=DATE-TIME:20121017T081500Z DTEND;VALUE=DATE-TIME:20121017T090000Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-171@indico.ipb.ac.rs DESCRIPTION:Speakers: Richard Kenway ()\nhttps://events.saifa.rs/event/291 /contributions/171/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/171/ END:VEVENT BEGIN:VEVENT SUMMARY:Regional eInfrastructure Development for South East Europe’s Res earch Communities DTSTART;VALUE=DATE-TIME:20121017T073000Z DTEND;VALUE=DATE-TIME:20121017T081500Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-173@indico.ipb.ac.rs DESCRIPTION:Speakers: Ioannis Liabotis (GRNET)\nhttps://events.saifa.rs/ev ent/291/contributions/173/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/173/ END:VEVENT BEGIN:VEVENT SUMMARY:Monte Carlo methods for Electron Transport: Scalability Study usin g HP-SEE infrastructure DTSTART;VALUE=DATE-TIME:20121018T083000Z DTEND;VALUE=DATE-TIME:20121018T091500Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-187@indico.ipb.ac.rs DESCRIPTION:Speakers: Aneta Karaivanova (IICT-BAS)\nIn this work we consid er Monte Carlo methods for solving quantum-kinetic integral equations whic h describe the electron transport in semiconductors. The corresponding alg orithms are included in SET (Simulation of Electron Transport) application . Here we study the scalability of the presented algorithms using HPC reso urces in South-Eastern Europe. Numerical results for parallel efficiency a nd computational cost are also presented. In addition we discuss the coord inated use of heterogeneous HPC resources from one and same application in order to achieve a good performance.\n\nhttps://events.saifa.rs/event/291 /contributions/187/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/187/ END:VEVENT BEGIN:VEVENT SUMMARY:Numerical Study of Ultracold Quantum Gases: Formation of Faraday P atterns\, Geometric Resonances\, and Fragmentation DTSTART;VALUE=DATE-TIME:20121018T074500Z DTEND;VALUE=DATE-TIME:20121018T083000Z DTSTAMP;VALUE=DATE-TIME:20261011T031832Z UID:indico-contribution-96-199@indico.ipb.ac.rs DESCRIPTION:Speakers: Antun Balaz (Institute of Physics Belgrade)\nIn this talk we will present our recent results of the study of ultracold quantum gases\, obtained using the NUQG high-performance computing application de veloped in the framework of HP-SEE project. First\, by extensive numerical simulations of the underlying Gross-Pitaevskii equation [1]\, we will sho w how parametric excitation of Bose-Einstein condensed systems can lead to formation of Faraday patterns [2]. For two-component systems we will show that the excited Faraday waves far from resonances are of similar periods \, emerge simultaneously\, and do not impact the dynamics of the bulk of t he condensate. We will also show that for a modulation frequency close to twice that of the radial trapping\, the emergent surface waves fade out in favor of a forceful collective mode that turns the two condensate compone nts miscible. Second\, we will investigate effects of the geometry of the trap to the behavior of Bose-Einstein condensates [3\,4]. By changing the anisotropy of the confining potential\, we numerically observe strong nonl inear effects: shifts in the frequencies and mode coupling of collective m odes [5]\, as well as geometric resonances. Finally\, motivated by recent experimental results on the dynamics of a cigar-shaped Bose-Einstein conde nsate subject to periodic modulation of the scattering length\, we investi gate the dynamics of the condensate and show that for resonant drives of l arge amplitude the condensate reaches a fragmented state. The fragmented s tate is a mixture of a quadrupole collective oscillation mode on top of wh ich a longitudinal resonant density wave is grafted.\n\n[1] D. Vudragovic ́\, I. Vidanović\, A. Balaž\, P. Muruganandam\, and S. K. Adhikari\, Comp. Phys. Commun. 183\, 2021 (2012).\n[2] A. Balaž and A. I. Nicolin\, Phys. Rev. A 85\, 023613 (2012).\n[3] I. Vidanović\, H. Al-Jibbouri\, A . Balaž\, and A. Pelster\, Phys. Scr. T149\, 014003 (2012).\n[4] H. Al-J ibbouri\, I. Vidanović\, A. Balaž\, and A. Pelster\, arXiv:1208.0991 ( 2012).\n[5] I. Vidanović\, A. Balaž\, H. Al-Jibbouri\, and A. Pelster\ , Phys. Rev. A 84\, 013618 (2011).\n\nhttps://events.saifa.rs/event/291/co ntributions/199/ LOCATION:National Library of Serbia URL:https://events.saifa.rs/event/291/contributions/199/ END:VEVENT END:VCALENDAR