Parallel Component Software for Efficient Density Functional Theory Calculations

Experimental studies of thin films are a major industrial endeavor, since these films are crucial to applications including tribologicl coatings used by automobile manufacturers and others, high resolution flat panel displays, and growth of selective far infrared detectors. Because these experiments are often difficult and costly, this field would benefit greatly from theoretical modeling to suggest optimal materials, conditions, and processes. In this Phase I SBIR, Schrodinger, Inc. proposes to create parallel component software incorporating recent advances for density functional theory (DFT) calculations. We will construct two modules that will allow us to perform rapid DFT calculations using Gaussian basis sets. One module will perform efficient calculations of matrix elements using a separable form of the pseudopotential, and another will speed up convergence by applying a generalized conjugate gradient method. Both components will be parallelized for heterogeneous networks using NIST's Parallel Applications Development Environment. In Phase II, we will create software that uses our Phase I modules for DFT calculations involving periodic boundary conditions. Accurate calculations for thin films will be possible with the resultant software.