Kent, David Randall (2003) New quantum Monte Carlo algorithms to efficiently utilize massively parallel computers. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-02252003-134943
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 $O(N^3)$ 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.
|Item Type:||Thesis (Dissertation (Ph.D.))|
|Subject Keywords:||correlation; diffusion; DMC; hydrocarbon; Jastrow; Monte Carlo; optimization; parallel; parallel correlation; QMC; quantum; quantum Monte Carlo; RDX; serial correlation; statistical analysis; statistics; supercomputing; variational; VMC|
|Degree Grantor:||California Institute of Technology|
|Division:||Chemistry and Chemical Engineering|
|Thesis Availability:||Public (worldwide access)|
|Defense Date:||10 March 2003|
|Non-Caltech Author Email:||drkent (AT) users.sourceforge.net|
|Default Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Imported from ETD-db|
|Deposited On:||27 Feb 2003|
|Last Modified:||28 Jul 2014 23:38|
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