A Program on Electronic Structure                           (Materials Research)
{'Code': '03070005', 'Directorate': {'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'LongName': 'Division Of Materials Research'}}
{'SignBlockName': 'Ben Coleman'}
This proposal requests support for a "Program on electronic                     structure" recently started at Cornell.  The purpose of the                     Program is to make major improvements in algorithms used in                     electronic structure computations, reducing their computational                 requirements for large systems and building increased                           understanding of the chemical bond along with the algorithmic                   advances.  The three standard techniques-Local Density functional               methods, Green's Function Monte Carlo methods and quantum                       chemistry approaches - will be studied together with the aim of                 combining the best features of each.  Some specific early                       projects of the program are as follows.  Extensive careful tests                of the local density functional method are planned using new,                   very fast algorithms.  Major sequences of molecules will be                     studied with no pseudopotentials and no ad-hoc basis set                        limitations.  A formal and accurate framework defining                          pseudopotentials for very heavy atoms is being pursued based on                 renormalization group ideas.  Variational wave functions used in                the Green's Function Monte Carlo method are being made more                     general in hopes of increasing its accuracy.  Extensive use of                  vector and parallel supercomputers already at Cornell will help                 achieve fully converged computations.
{'FirstName': 'Kenneth', 'LastName': 'Wilson', 'EmailAddress': 'kgw@pacific.mps.ohio-state.edu', 'StartDate': '08/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Cornell University', 'CityName': 'Ithaca', 'ZipCode': '148502820', 'PhoneNumber': '6072555014', 'StreetAddress': '373 Pine Tree Road', 'CountryName': 'United States', 'StateName': 'New York', 'StateCode': 'NY'}
{'Code': '9145', 'Text': 'SPECIAL PROGRAMS-RESERVE'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8702002.xml'}