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Long-Range Effects in QM/MM Calculations: Ewald Summation in Non-Minimal Basis Sets

Holden, Zachary Conner
http://orcid.org/0000-0001-6742-6098
http://rave.ohiolink.edu/etdc/view?acc_num=osu1448903714

Abstract Details

2015, Doctor of Philosophy, Ohio State University, Chemistry.
An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Un- like previous work, our implementation describes the wave function’s periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electro- static potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect to the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Upon further examination new diges- tion routines were created to enable an ever more significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, are presented.
John Herbert (Advisor)
James Coe (Committee Member)
Marcos Sotomayor (Committee Member)
Richard Hart (Other)
193 p.
Chemistry; Physical Chemistry
Ewald summation; computational; QM MM; Coulomb forces

Recommended Citations

Citations

  • Holden, Z. C. (2015). Long-Range Effects in QM/MM Calculations: Ewald Summation in Non-Minimal Basis Sets [Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1448903714

    APA Style (7th edition)

  • Holden, Zachary. Long-Range Effects in QM/MM Calculations: Ewald Summation in Non-Minimal Basis Sets. 2015. Ohio State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1448903714.

    MLA Style (8th edition)

  • Holden, Zachary. "Long-Range Effects in QM/MM Calculations: Ewald Summation in Non-Minimal Basis Sets." Doctoral dissertation, Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1448903714

    Chicago Manual of Style (17th edition)

osu1448903714
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© 2015, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.