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Generalized Many-Body Expansion: A Fragment-Based Method for modeling Large Systems

Liu, Kuan-Yu
http://orcid.org/0000-0002-2619-3301
http://rave.ohiolink.edu/etdc/view?acc_num=osu1560442158764827

Abstract Details

2019, Doctor of Philosophy, Ohio State University, Chemistry.
In this work, we explore several promising aspects of generalized many-body expansion (GMBE) for computing energies and energy responses of large systems. The GMBE is recognized as one of the fragment-based methods and provides a unified view of those methods in electronic structure theory. The four elements shared by other fragment-based methods include a fragmentation method, a capping method, an embedding method, and the number of layer. We utilize the last two elements as well as the screening to approximate the non-additive many-body interactions. We found that energy-based thresholding affords linear scaling and high accuracy without embedding and multi-layer approximations. For the charge embedding scheme, the variational electrostatic embedded one-body approximation alongside symmetry-adapted perturbation theory proves promising for non-covalent interactions with the newly implemented modified Hirshfeld population analysis. We are able to reduce the cost for calculation the charge response term without compromising accuracy. The two prominent results of the GMBE show that we can apply this fragment-based method to relatively large systems due to its excellent parallel ability. Since the preliminary results of frequency calculations show the robustness of finite difference implementation, we are also looking forward to applying this methodology to energy responses such as spectroscopies.
John Herbert (Advisor)
Sherwin Singer (Committee Member)
Steffen Lindert (Committee Member)
Daniel Jones (Committee Member)
105 p.
Chemistry
Fragment-Based; SAPT; MBE; GMBE

Recommended Citations

Citations

  • Liu, K.-Y. (2019). Generalized Many-Body Expansion: A Fragment-Based Method for modeling Large Systems [Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1560442158764827

    APA Style (7th edition)

  • Liu, Kuan-Yu. Generalized Many-Body Expansion: A Fragment-Based Method for modeling Large Systems. 2019. Ohio State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1560442158764827.

    MLA Style (8th edition)

  • Liu, Kuan-Yu. "Generalized Many-Body Expansion: A Fragment-Based Method for modeling Large Systems." Doctoral dissertation, Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1560442158764827

    Chicago Manual of Style (17th edition)

osu1560442158764827
376
© 2019, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.