{"88711":{"#nid":"88711","#data":{"type":"event","title":"Prof. David Farrelly, Utah State University","body":[{"value":"\u003Cp\u003EProf. David Farrelly, Utah State University\n\n\u003C\/p\u003E\u003Cp\u003E\u003Cem\u003E\u003Cstrong\u003ESolving by Evolving: Genetic Algorithm Diffusion Monte Carlo Studies\nof Quantum Solvation and Ro-vibrational dynamics in Helium-4 droplets\u003C\/strong\u003E\u003C\/em\u003E\n\n\u003C\/p\u003E\u003Cp\u003EPhysical Chemistry Seminar Series\u003C\/p\u003E\u003Cp\u003EHelium-4 droplets -- containing from a few to thousands of helium-4\natoms -- are increasingly being used as spectroscopic matrices. They\nallow very accurate studies of molecules or molecular clusters which\nwhich may be too fragile to be studied in the gas phase. Simulations\nof these systems are crucial for understanding how the helium matrix\ninteracts with the molecular dopant. Quantum Monte Carlo, and, in\nparticular, diffusion Monte Carlo (DMC), methods are the most useful\nin studying these systems because of the large number of particles\ninvolved. However, computations of excited states using DMC are\nlimited by the following chicken-and-egg situation: the nodal surfaces\nof the target wave function must be known in advance in order to solve\nthe Schrodinger equation using DMC. A new approach is described in\nwhich a genetic algorithm is used to compute nodal surfaces on-the-fly\nwithin the DMC computation itself. Application is made to computing\nexcited rotational states and tunneling splittings in several systems\nof experimental interest.\u003C\/p\u003E\u003Cp\u003EFor more information contact \u003Ca href=\u0022mailto:angelo.bongiorno@chemistry.gatech.edu\u0022\u003EProf. Angelo Bongiorno\u003C\/a\u003E (404-385-5169)\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003EProf. David Farrelly, Utah State University\n\n\u003Cem\u003E\u003Cstrong\u003E\u003C\/strong\u003E\u003C\/em\u003E\u003C\/p\u003E\u003Cp\u003E\u003Cem\u003E\u003Cstrong\u003ESolving by Evolving: Genetic Algorithm Diffusion Monte Carlo Studies\nof Quantum Solvation and Ro-vibrational dynamics in Helium-4 droplets\u003C\/strong\u003E\u003C\/em\u003E\n\n\u003C\/p\u003E\u003Cp\u003EPhysical Chemistry Seminar Series\u003C\/p\u003E","format":"limited_html"}],"field_summary_sentence":"","uid":"27275","created_gmt":"2011-12-19 01:00:00","changed_gmt":"2016-10-08 01:50:53","author":"Shirley Tomes","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2012-04-04T17:00:00-04:00","event_time_end":"2012-04-04T18:00:00-04:00","event_time_end_last":"2012-04-04T18:00:00-04:00","gmt_time_start":"2012-04-04 21:00:00","gmt_time_end":"2012-04-04 22:00:00","gmt_time_end_last":"2012-04-04 22:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[{"id":"1809","name":"physical chemistry"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003EShirley Tomes (404-894-0591)\n\u003Ca href=\u0022mailto:shirley.tomes@chemistry.gatech.edu\u0022\u003Eshirley.tomes@chemistry.gatech.edu\u003C\/a\u003E\u003C\/p\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}