New Quantum Monte Carlo Algorithms to Efficiently Utilize Massively Parallel Computers

Author: Kent, David Randall, IV

Year: 2003

Degree: Dissertation (Ph.D.)

Advisors: Gray, Harry B.; Goddard, William A., III

Committee Members: Blake, Geoffrey A.; Gray, Harry B.; Bruck, Jehoshua; Lewis, Nathan Saul; Goddard, William A., III

Option: Chemistry

DOI: 10.7907/V64A-V618

Abstract

The exponential growth in computer power over the past few decades has been a huge boon to computational chemistry, physics, biology, and materials science. Now, a standard workstation or Linux cluster can calculate semi-quantitative properties of moderately sized systems. The next step in computational science is developing better algorithms which allow quantitative calculations of a system's properties.

A relatively new class of algorithms, known collectively as Quantum Monte Carlo (QMC), has the potential to quantitatively calculate the properties of molecular systems. Furthermore, QMC scales as O(N³) or better. This makes possible very high-level calculations on systems that are too large to be examined using standard high-level methods.

This thesis develops (1) an efficient algorithm for determining "on-the-fly" the statistical error in serially correlated data, (2) a manager-worker parallelization algorithm for QMC that allows calculations to run on heterogeneous parallel computers and computational grids, (3) a robust algorithm for optimizing Jastrow functions which have singularities for some parameter values, and (4) a proof-of-concept demonstrating that it is possible to find transferable parameter sets for large classes of compounds.

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