A Program on Electronic Structure (Materials Research)

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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.