Dr. Emil Briggs
Department of Physics, North Carolina State University
4 PM, Thursday, February 13, 1997
Room 101, Olin Physical Laboratory
The development of quantum mechanics is one of the most significant achievements of physics during the 20th century. Many interesting physical phenomena can only be understood from a quantum mechanical viewpoint, yet for all but the simplest physical systems, an exact quantum mechanical description is impossible. Despite this limitation, the recent development of high performance computers and new numerical simulation algorithms has made it possible to study quantum systems with a high degree of accuracy. For larger systems the computational work required increases rapidly with system size and efficient algorithms, that are well adapted to the available computer architectures are necessary. In this talk I will describe the development and application of a new method for performing electronic structure calculations that uses a real-space grid as a basis. The Kohn-Sham equations for the electronic degrees of freedom are discretized on a real space grid and Multigrid iterative techniques are used to solve the discretized equations. These techniques are very suitable for use on massively parallel computers and the implementation on the Cray T3D is described. Physical results are presented for a number of systems including a C60 molecule, diamond, Si, and GaN supercells, and quantum molecular dynamics simulations for Si.