A Distributed Quantum System Simulation Environment

Mr Simon Benson (2010). A Distributed Quantum System Simulation Environment PhD Thesis, School of Information Tech & Elec Engineering, The University of Queensland.

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s33025476_PhD_Thesis.pdf PhD Thesis application/pdf 5.61MB 9
s33025476_PhD_abstract.pdf PhD Thesis Abstract application/pdf 24.00KB 2
Author Mr Simon Benson
Thesis Title A Distributed Quantum System Simulation Environment
School, Centre or Institute School of Information Tech & Elec Engineering
Institution The University of Queensland
Publication date 2010-06
Thesis type PhD Thesis
Supervisor Prof. Graeme Hanson
Total pages 311
Total colour pages 95
Total black and white pages 216
Subjects 08 Information and Computing Sciences
Abstract/Summary Computational quantum chemistry and computational spectroscopy such as density functional theory and electron paramagnetic resonance respectively are complementary techniques for the geometric and electronic structural determination of paramagnetic species, for example metalloenzymes and transition metal ion model complexes for the active sites within these enzymes. Spectroscopy and in particular electron paramagnetic resonance have provided a wealth of geometric and electronic structural information on the metal ion active sites in native, enzyme-substrate intermediates and product complexes. In conjunction with quantum chemistry a detailed understanding of the electronic structure of these active sites can be resolved enabling the reaction pathway or catalytic mechanism to be determined. These two complementary quantum chemical and spectroscopic numerical approaches are implemented under a single quantum simulation software environment as a tool for the electronic and structural determination of metalloenzymes and their catalytic pathways. A quantum simulation environment 'iResonanz' is presented that incorporates modern software engineering systems in distributed computing, data management, middleware communication and multidimensional visualization. A data centric simulation model is designed that is adaptable when applied in the modelling, computation and analysis of current and future quantum systems. Data management in this simulation model is achieved through a dynamic data synthesis system which uses a single meta-data definition for the creation of temporal databases containing custom defined quantum parameters and mathematical operators. This synthesis system also simultaneously creates graphical user interface components from the meta-data, allowing interaction with these dynamically generated databases. An asynchronous rendering system is implemented for the exploration of these quantum databases for the visualization and investigation of relationships of quantum parameters and molecular (geometric and electronic) structures within the database. A scalable heterogeneous grid is devised for the load balanced distribution of simulations for the computational steering through multidimensional parameter space of any quantum mechanical computation from the database allowing unique data mining across multiple experiments or simulations. The simulation environment is built on a custom designed component system using an asynchronous middleware technology for the distributed deployment of interface, database and computational components to deliver a completely integrated system for the electronic and structural determination of quantum systems. The flexibility in the design of the iResonanz simulation environment in its object-oriented design allows it to be exploited in a diverse range of scientific, engineering, medical and financial applications. The simulation environment is designed to permit recursive modelling, computation and analysis using a software architecture that is independent of the data structures required in the application. This data abstraction is achieved using a dynamic data synthesis system which will adapt to any computationally intensive process requiring complex data models.
Keyword Simulation and Modelling
Distributed and Grid Systems
Structural Chemistry and Spectroscopy
Additional Notes 1,28,37,40,42,44,46,49,53,55,65,66,71,72,75,76,78,80,81,100,104,105,107,119,120,133,138,140,147,149,151,153,154,157,159,160,162,163,166,170,171,172,173,175,178,180,182,183,184,185,188,192,194,195,197,199,201,204,214,215,217,220,221,225,230,232,234,235,237,239,241,245,247,254,255,256,259,262,264,265,267,268,270,271,273,274,276,285,286,291,292,293,294,295,296

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Created: Mon, 14 Feb 2011, 21:20:57 EST by Mr Simon Benson on behalf of Library - Information Access Service