Eitan Tadmor of the University of Maryland is supported by an award from the Theory, Models and Computational Methods program and the Computational Mathematics program for activities related to a workshop entitled "Quantum-Classical Modeling of Chemical Phenomena" to be held on March 8-10, 2010. The Center for Scientific Computing and Mathematical Modeling at the University of Maryland is hosting the workshop. In addition to Tadmor , the organizing committee consists of Victor Batista (Yale), Shi Jin (University of Wisconsin), and Millard Alexander (Maryland).
The aim of the meeting is to bring together a group of experts to examine the current state of development of numerical techniques and to foster interdisciplinary research in the development of computational methods at the interface of quantum and classical dynamics. The list of invited speakers is multi-disciplinary, international and very diverse. The workshop organizers actively encourage participation from graduate students, postdocs, junior faculty and members of under-represented groups.
Further information may be found at www.cscamm.umd.edu/programs/qcp10/
" March 8-11, 2010 Hosted by the Center for Scientific Computation and Mathematical Modeling (CSCAMM), University of Maryland Principle Investigators: Eitan Tadmor (UMd) and Victor Batista (Yale) Scope and Significance: The rapid growth over the past quarter century in the speed and data handling capability of high performance computers has transformed the methodology of scientific investigation. Combined with the development of novel algorithms, scientific computation has not only joined experiment and theory as one of the fundamental tools of investigation, but it has also altered the kind of experiments performed and expanded the scope of theory. The workshop focused on deterministic and stochastic methods for sparse representations and simulations of quantum transport and quantum reaction dynamics, in an effort to bring together a group of experts in Applied Mathematics, Physics and Theoretical Chemistry to examine the current state of development of numerical techniques and foster interdisciplinary research in the development of computational methods at the interface of quantum and classical dynamics. Fundamental challenges in simulations of quantum dynamics were addressed within the context of molecular dynamics, including wave-packet propagation methods, density functional theory methods (Car-Parrinello molecular dynamics CPMD), and hybridization of computational schemes linking classical and quantum theories such as quantum-classical coupling, surface-hopping and semiclassical methods. Broad Impact: Listed below are the 39 workshop participants. Funds provided by the NSF supported the participation of faculty members at the early stage of their career and representing diversity of gender, ethnicity and geography. In addition to a minimal support for local expenses, the funds provided by the NSF covered travel and lodging support of 19 participants. Of the 39 participants, there were 6 graduate students and 10 postdoctoral fellows. The collegial atmosphere of this meeting provided an ideal venue for scientists from different disciplines to brainstorm and initiate interdisciplinary collaborations in the various research areas represented. Millard Alexander UMD Claude Bardos Paris VII Victor Batista Yale University Estela Blaisten-Barojas NSF Wei Cai UNC at Charlotte Sugata Chowdhury George Mason University Feizhi Ding New Mexico State University Weinan E Princeton University Carlos Garcia-Cervera UC, Santa Barbara Evelyn Goldfield NSF George Hagedorn Virginia Tech Sharon Hammes-Schiffer Penn State University Michael Herman Tulane University Haiyan Jiang UNC at Charlotte Shi Jin University of Wisconsin-Madison Ilja Klebanov Freie Universitt Berlin Claude Le Bris CERMICS - ENPC Lin Lin Princeton University Jian-Guo Liu Duke University Cynthia Lo Washington University in St. Louis Jianfeng Lu NYU Nancy Makri University of Illinois David Manolopoulos Oxford University William Miller UC, Berkley Pingbing Ming Chinese Academy of Sciences Manikandan Paranjothy Texas Tech University Kyoyeon Park Texas Tech University Oleg Prezhdo University of Washington Peng Qi University of Wisconsin-Madison Eitan Tadmor UMD Guohua Tao University of California, Berkeley Mark Tuckerman NYU Suleyman Ulusoy UMD Haobin Wang New Mexico State University John Weeks UMD Dongming Wei University of Wisconsin - Madison Xu Yang Princeton University Weitao Yang Duke University Tang-Qing Yu NYU Organizers: Millard Alexander Department of Chemistry & Biochem, UMD Victor Batista Department of Chemistry, Yale University Shi Jin Department of Mathematics, University of Wisconsin Eitan Tadmor Department of Mathematics & CSCAMM, UMD Workshop Overview: The workshop was held at the Center for Scientific Computing and Mathematical Modeling (CSCAMM), University of Maryland (UMD), College Park. Hosted and co-sponsored by CSCAMM, the workshop took full advantage of CSCAMM’s interdisciplinary environment and meeting support by the experienced staff members. The workshop consisted of a small number of main lectures from experts, open discussions among participants, and research interactions on specific topics among individual participants. By bringing together experts, the workshop provided a forum for research discussions, exchange of the latest developments and ideas, and promotion of new collaborations and multidisciplinary interactions. A detailed schedule can be found here: www.cscamm.umd.edu/programs/qcp10/schedule.aspx Complete information is available at: www.cscamm.umd.edu/programs/qcp10/. Dissemination beyond the Workshop: All lectures were broadcasted in real time via webconference. Because of high-expected impact, all speakers also agreed to post their presentations, which are available online through the workshop website: http://www2.cscamm.umd.edu/lectures/#qcp10. Evaluations and comments from participants: In the Exit Questionnaires, the workshop was highly rated in both science and meeting support by participants. A sample of these responses is included below. Very good mix of math/chemistry/physics. Friendly environment, conducive to interaction. I learned A LOT about other areas of interest. Meetings that bring together mathematicians and chemists are very rare. I wish they were more like this. Schedule of speakers not posted early enough. Nearly all chemistry talks excellent; not qualified to comment on the math talks: the gap is still too wide! Excellent, although the whole thing could have been compressed into 2-5 days. Staff is Amazing! Because of some cancellations, the content was less that was planned. Everything was great! Very well done! Thank you! Superb!
