New Computational Approaches to the Quantum Dynamics        of Chemical Reactions
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Harry F. King', 'PO_EMAI': None, 'PO_PHON': None}
This grant is being made jointly by the Theoretical and                    Computational Chemistry Program in the Chemistry Division and                   the New Technologies Program in the Division for Advanced                       Scientific Computing.  The purpose of the work is to develop                    new methods for computing the outcomes of collisions between                    molecules, suitable for modern supercomputer architectures.                     The work involves interdisciplinary collaboration between                       Professor Wyatt, a computational chemist, and Dr. David Scott,                  a computer scientist at Intel Corporation.                                                                                                                           Discretization of the coupled integral equations for                       molecular collisions leads to a very large system of linear                     algebraic equations.  The multilevel adaptive technique (MLAT),                 now widely used in computational fluid mechanics, will be                       combined with recursive and iterative techniques.  First, a                     multichannel solution is obtained on a low level (coarse) grid.                  The basis (or grid) is then adapted to this solution and the                   coarse solution is projected or interpolated onto the new                       (adapted) basis.  The scattering amplitudes on the fine grid                    are then developed through use of either the recursion method                   or the iterative technique.  Applications to very large systems                 are possible because it is not necessary to store or invert a                   large matrix.  The potential of these methods for parallel                      processing with be explored, and applications of the methods to                 several interesting chemical reactions will be undertaken.
{'FirstName': 'Robert', 'LastName': 'Wyatt', 'PI_MID_INIT': 'E', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Robert E Wyatt', 'EmailAddress': 'wyattre@mail.utexas.edu', 'NSF_ID': '000310688', 'StartDate': '09/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Texas at Austin', 'CityName': 'AUSTIN', 'ZipCode': '787121139', 'PhoneNumber': '5124716424', 'StreetAddress': '110 INNER CAMPUS DR', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Texas', 'StateCode': 'TX', 'CONGRESSDISTRICT': '25', 'CONGRESS_DISTRICT_ORG': 'TX25', 'ORG_UEI_NUM': 'V6AFQPN18437', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF TEXAS AT AUSTIN', 'ORG_PRNT_UEI_NUM': None}
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[{'Code': '195400', 'Text': 'QUANTUM CALCULATIONS'}, {'Code': '408200', 'Text': 'EXPERI ADVANC SCIEN COMP SYSTS'}]
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