Ab initio nanostructure determination
Reconstruction of complex structures is an inverse problem arising in virtually all areas of science and technology, from protein structure determination to bulk heterostructure solar cells and the structure of nanoparticles. This problem is cast as a complex network problem where the edges in a network have weights equal to the Euclidean distance between their endpoints. A method, called Tribond, for the reconstruction of the locations of the nodes of the network given only the edge weights of the Euclidean network is presented. The timing results indicate that the algorithm is a low order polynomial in the number of nodes in the network in two dimensions. Reconstruction of Euclidean networks in two dimensions of about one thousand nodes in approximately twenty four hours on a desktop computer using this implementation is done. In three dimensions, the computational cost for the reconstruction is a higher order polynomial in the number of nodes and reconstruction of small Euclidean networks in three dimensions is shown. If a starting network of size five is assumed to be given, then for a network of size 100, the remaining reconstruction can be done in about two hours on a desktop computer. In situations when we have less precise data, modifications of the method may be necessary and are discussed.A related problem in one dimension known as the Optimal Golomb ruler (OGR) is also studied. A statistical physics Hamiltonian to describe the OGR problem is introduced and the first order phase transition from a symmetric low constraint phase to a complex symmetry broken phase at high constraint is studied. Despite the fact that the Hamiltonian is not disordered, the asymmetric phase is highly irregular with geometric frustration. The phase diagram is obtained and it is seen that even at a very low temperature T there is a phase transition at finite and non-zero value of the constraint parameter gamma/mu. Analytic calculations for the scaling of the density and free energy of the ruler are done and they are compared with those from the mean field approach. A scaling law is also derived for the length of OGR, which is consistent with Erdos conjecture and with numerical results.
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- In Collections
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Electronic Theses & Dissertations
- Copyright Status
- In Copyright
- Material Type
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Theses
- Authors
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Gujarathi, Saurabh
- Thesis Advisors
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Duxbury, Phillip M.
- Committee Members
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Mahanti, Subhendra D.
Ruan, Chong-Yu
Schmidt, Carl
Brown, Alex
- Date Published
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2014
- Program of Study
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Physics - Doctor of Philosophy
- Degree Level
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Doctoral
- Language
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English
- Pages
- xii, 186 pages
- ISBN
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9781321163315
1321163312