{"351851":{"#nid":"351851","#data":{"type":"event","title":"Ph.D. Defense by Xing Liu","body":[{"value":"\u003Cp\u003EPh.D. Defense of Dissertation Announcement\u003Cbr \/\u003E\u003Cbr \/\u003E\u003Cstrong\u003ETitle: High-Performance Algorithms and Software for Large-Scale Molecular\u003C\/strong\u003E\u003Cbr \/\u003E\u003Cstrong\u003ESimulation\u003C\/strong\u003E\u003Cbr \/\u003E\u003Cbr \/\u003E\u003Cstrong\u003EXing Liu\u003C\/strong\u003E\u003Cbr \/\u003ESchool of Computational Science and Engineering\u003Cbr \/\u003ECollege of Computing\u003Cbr \/\u003EGeorgia Institute of Technology\u003Cbr \/\u003E\u003Cbr \/\u003EDate: Wednesday,\u0026nbsp;December 10, 2014\u003Cbr \/\u003ETime: 10:00am - 12:00pm EST\u003Cbr \/\u003ELocation: KACB 1212\u003Cbr \/\u003E\u003Cbr \/\u003E\u003Cbr \/\u003ECommittee:\u003Cbr \/\u003E-----------------\u003Cbr \/\u003EProf. Edmond Chow (Advisor, School of Computational Science and\u003Cbr \/\u003EEngineering, Georgia Tech)\u003Cbr \/\u003EProf. David A. Bader (School of Computational Science and Engineering,\u003Cbr \/\u003EGeorgia Tech)\u003Cbr \/\u003EProf. David Sherrill (School of Chemistry and Biochemistry, Georgia Tech)\u003Cbr \/\u003EProf. Jeffrey Skolnick (Center for the Study of Systems Biology; School of\u003Cbr \/\u003EBiology, Georgia Tech)\u003Cbr \/\u003EProf. Richard Vuduc (School of Computational Science and Engineering,\u003Cbr \/\u003EGeorgia Tech)\u003Cbr \/\u003E\u003Cbr \/\u003E\u003Cbr \/\u003EAbstract:\u003Cbr \/\u003E-----------------\u003Cbr \/\u003EMolecular simulation is an indispensable tool in many different\u003Cbr \/\u003Edisciplines such as physics, biology, chemical engineering, materials\u003Cbr \/\u003Escience, drug design, and others. Performing large-scale molecular\u003Cbr \/\u003Esimulation is of great interest to biologists and chemists, because many\u003Cbr \/\u003Eimportant biological and pharmaceutical phenomena can only be observed in\u003Cbr \/\u003Every large molecule systems and after sufficiently long time dynamics. On\u003Cbr \/\u003Ethe other hand, molecular simulation methods usually have very steep\u003Cbr \/\u003Ecomputational costs, which limits current molecular simulation studies to\u003Cbr \/\u003Erelatively small systems. The gap between the scale of molecular\u003Cbr \/\u003Esimulation that existing techniques can handle and the scale of interest\u003Cbr \/\u003Ehas become a major barrier for applying molecular simulation to study\u003Cbr \/\u003Ereal-world problems.\u003Cbr \/\u003E\u003Cbr \/\u003EIn order to study large-scale molecular systems using molecular\u003Cbr \/\u003Esimulation, it requires developing highly parallel simulation algorithms\u003Cbr \/\u003Eand constantly adapting the algorithms to rapidly changing high\u003Cbr \/\u003Eperformance computing architectures. However, many existing algorithms and\u003Cbr \/\u003Ecodes for molecular simulation are from more than a decade ago, which were\u003Cbr \/\u003Edesigned for sequential computers or early parallel architectures. They\u003Cbr \/\u003Emay not scale efficiently and do not fully exploit features of\u0026nbsp;today\u0027s\u003Cbr \/\u003Ehardware. Given the rapid evolution in computer architectures, the time\u003Cbr \/\u003Ehas come to revisit these molecular\u003Cbr \/\u003Esimulation algorithms and codes.\u003Cbr \/\u003E\u003Cbr \/\u003EIn this thesis, we demonstrate our approach to addressing the\u003Cbr \/\u003Ecomputational challenges of large-scale molecular simulation by presenting\u003Cbr \/\u003Eboth the high-performance algorithms and software for two important\u003Cbr \/\u003Emolecular simulation applications: Hartree-Fock (HF) calculations and\u003Cbr \/\u003Ehydrodynamics simulations, on highly parallel computer architectures. The\u003Cbr \/\u003Ealgorithms and software presented in this thesis have been used by\u003Cbr \/\u003Ebiologists and chemists to study some problems that were unable to solve\u003Cbr \/\u003Eusing existing codes. The parallel techniques and methods developed in\u003Cbr \/\u003Ethis work can be also applied to other molecular simulation applications.\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":"","field_summary_sentence":[{"value":"Title: High-Performance Algorithms and Software for Large-Scale Molecular Simulation"}],"uid":"28077","created_gmt":"2014-12-04 10:27:29","changed_gmt":"2016-10-08 02:10:34","author":"Danielle Ramirez","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2014-12-10T09:00:00-05:00","event_time_end":"2014-12-10T12:00:00-05:00","event_time_end_last":"2014-12-10T12:00:00-05:00","gmt_time_start":"2014-12-10 14:00:00","gmt_time_end":"2014-12-10 17:00:00","gmt_time_end_last":"2014-12-10 17:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"221981","name":"Graduate Studies"}],"categories":[],"keywords":[{"id":"1808","name":"graduate students"},{"id":"100811","name":"Phd Defense"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1788","name":"Other\/Miscellaneous"}],"invited_audience":[{"id":"78771","name":"Public"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[],"email":[],"slides":[],"orientation":[],"userdata":""}}}