Dr. Miller’s research group develops theoretical and computational methods to understand a variety of molecular processes, including enzyme catalysis, solar-energy conversion, dendrite formation in lithium batteries, and the dynamics of soft matter and biological systems.  An important aspect of this challenge is that many systems exhibit dynamics that couple vastly different timescales and lengthscales.  A primary goal of their research is thus to develop new techniques that can bridge dynamical hierarchies and simulate complex dynamics.

For the JCAP project, research in the Miller Group will focus on the development and application of wavefunction embedding methods to study photo-catalytic reactions of carbon dioxide at heterogeneous interfaces.  Central to this effort is the recently developed embedded mean-field theory (EMFT) for the simulation of condensed-phase reactions on both ground and excited electronic states.


Selected Publications

Chapovetsky, A., Welborn, M., Luna, J. M., Haiges, R., Miller, T., Marinescu, S. C. Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction. ACS Cnetral Science, DOI: 10.1021/acscentsci.7b00607 (2018).

Welborn, M., Manby, F., Miller, T. Even-handed subsystem selection in projection-based embedding. The Journal of Chemical Physics, 149, 144101, DOI: https://doi.org/10.1063/1.5050533 (2018).

Ding, F., Manby, F. R., and Miller, T. F. Embedded Mean-Field Theory with Block-Orthogonalized Partitioning. Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.6b01065 (2017).

Ding, F., Tsuchiya, T., Manby, F. R., and Miller, T. F. Linear-response time-dependent embedded mean-field theory. Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.7b00666 (2017).

Lee, S. J. R., Miyamoto, K., Ding, F., Manby, F. R., and Miller, T. F. Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods. Chemical Physics Letters, DOI: 10.1016/j.cplett.2017.04.059 (2017).

For a complete list of publications, see JCAP publications page.


Additional Information

Profile at Caltech:  http://cce.caltech.edu/content/thomas-f-miller/
Miller Group:  http://millergroup.caltech.edu/