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Increasing the computational efficiency of ab initio methods with generalized many-body expansions

Richard, Ryan
http://rave.ohiolink.edu/etdc/view?acc_num=osu1385570237

Abstract Details

2013, Doctor of Philosophy, Ohio State University, Chemistry.
It is well known that a hierarchy of ab initio methods exist and can be used to achieve high accuracy, but at high cost. This is because correlated methods scale as O(N^p), where N is a measure of system size and typically p>2, making high accuracy prohibitive for all but the smallest of systems. One strategy for circumventing this non-linear scaling is to use fragment based methods, which are a group of methods that rely on the ``nearsightedness” of electronic matter to decompose a system of size N, to N_{Frag} systems of size n. This decomposition allows ab initio methods to be performed on larger systems than before because the scaling is reduced from O(N^p) to N_{Frag}*O(n^p); furthermore, each of the N_{Frag} fragments is independent and can be divided amongst processors decreasing the overall wall time of the calculation. Here we focus on exploring a general, theoretical framework that elucidates the differences between various, ostensibly different, fragment methods, with a particular emphasis being placed on high accuracy applications.
John Herbert, Ph.D (Advisor)
Anne McCoy, Ph.D. (Committee Member)
Sherwin Singer, Ph.D. (Committee Member)
Andy Fischer, Ph.D. (Committee Member)
192 p.
Chemistry
electronic structure, many-body expansion

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Citations

  • Richard, R. (2013). Increasing the computational efficiency of ab initio methods with generalized many-body expansions [Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385570237

    APA Style (7th edition)

  • Richard, Ryan. Increasing the computational efficiency of ab initio methods with generalized many-body expansions. 2013. Ohio State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1385570237.

    MLA Style (8th edition)

  • Richard, Ryan. "Increasing the computational efficiency of ab initio methods with generalized many-body expansions." Doctoral dissertation, Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385570237

    Chicago Manual of Style (17th edition)

osu1385570237
539
© 2013, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.