Parallelized Hartree-Fock Code for Scalable Structural and Electronic Simulation of Large Nanoscale Molecules
SESSION: Research Poster Reception
EVENT TYPE: Poster
TIME: 5:15PM - 7:00PM
AUTHOR(S):David C Goode
ABSTRACT: The Hartree-Fock approximation to Schrodinger’s equation for multi-electron Born-Oppenheimer molecular Hamiltonians is a well established method for computing the quantum mechanical, non-relativistic energy levels, electronic properties, and nuclear structures of molecules. I worked on a new code implementing this approximation with the intent to achieve better parallel performance on petaflop supercomputers and beyond, allowing for study of larger molecules on the order of thousands of atoms each at reasonable accuracy. Current standard methods have difficulty scaling to this size. I parallelized the algorithm using the standard MPI library for interprocessor communication as well as the ScalaPack parallelized library for dense matrix linear algebra operations. I also implemented functionalities to increase the method’s accuracy in line with that produced by standard implementations of Hartree-Fock such as NWChem. The immediate goal for applying this code is to aid research into nanoparticles for use in solar power collection.