Solution of Self-consistent Electronic Structure Equations  by a Pseudospectral Approach
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'David M. Stanbury', 'PO_EMAI': None, 'PO_PHON': None}
This project is being sponsored jointly by the Divisions                   of Chemistry and Advanced Scientific Computing.  Professor                      Friesner intends to develop new and rapid means for carrying                    out quantum-mechanical calculations on molecules too large to                   be treated by conventional means.  The methods would be of                      significant value to experimental chemists, allowing detailed                   quantum-mechanical treatments of systems now accessible only to                 semi-empirical approximate methods.                                                  The work involves a novel algorithm for solving                            self-consistent electronic structure equations that leads to a                  reduction of computation time by a factor of 1.6N, where N is                   the basis set size, while maintaining accuracy comparable to                    existing methods.  The method involves a synthesis of the usual                 quantum-chemical LCAO approach with the pseudospectral method,                  a numerical technique used in hydrodynamic simulations of                       turbulence.  The efficiency of the calculations is achieved by                  eliminating the vast majority of two-electron integrals and by                  altering the computational scaling from a proportionality to                    N^4 to one of only N^3.  Accuracy in relative energies is                       retained by removing aliasing errors, rendering the results                     nearly equivalent to those obtained from the Roothaan                           procedure.  The algorithm will be tested and optimized for a                    series of small molecules and will be generalized to excited                    state, density functional, and generalized valence-bond                         calculations.
{'FirstName': 'Richard', 'LastName': 'Friesner', 'PI_MID_INIT': 'A', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Richard A Friesner', 'EmailAddress': 'rich@chem.columbia.edu', 'NSF_ID': '000188759', '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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