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Our research centers on developing and applying theoretical and simulation methods to investigate the quantum dynamics of condensed phase systems and straddles the boundaries between physical chemistry, condensed matter physics, and quantum information. In particular, we develop and apply methods to:

1. Elucidate mechanisms of electrochemical reactions at novel interfaces by constructing methods to simulate proton and electron dynamics at electrochemical interfaces and the spectroscopies that probe these processes;
2. Simulate and decode spectral signatures of relaxation processes in nanomaterials by introducing theories to simulate and interpret the linear and nonlinear spectroscopy of nanomaterials reporting on energy and charge transfer;
3. Characterize and exploit decoherence in near-term quantum computers by developing approaches to uncover the physical origin of noise in quantum devices and exploit photonic processors with low decoherence to test algorithms to calculate the coupled dynamics of electrons and nuclei.

We address these challenges by creating theoretical methods that exploit the hierarchy of time- and length-scales inherent in these condensed phase processes to shed light on the wealth of data in cutting-edge experiments that now provide access to unparalleled time- and energy-resolution and offer an extraordinary and timely opportunity to vet and advance theory. We aim to provide physically transparent models that offer a physically intuitive understanding of the fundamental physics of these chemical processes to enable us to understand and manipulate the physical properties of materials, including charge transfer properties, optical responses, and robustness to noise.

• Y. Mao, A. Montoya-Castillo, T. E. Markland. “.” J. Chem. Phys. 151, 164114. (2019)
• T. J. Zuehlsdorff*, A. Montoya-Castillo*, J. A. Napoli, T. E. Markland, C. M. Isborn. “Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches.” J. Chem. Phys. 151, 074111. (2019) []
• W. C. Pfalzgraff, A. Montoya-Castillo, A. Kelly, T. E. Markland. “Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics.” J. Chem. Phys. 150, 244109. (2019) []
• A. Montoya-Castillo, T. E. Markland. “On the exact continuous mapping of fermions.” Sci. Rep. 8, 12929. (2018) []
• A. Kelly*, A. Montoya-Castillo*, L. Wang, T. E. Markland. “Generalized quantum master equations in and out of equilibrium: How can one win?” J. Chem. Phys. 144, 184105. (2016) []
• A. Montoya-Castillo, D. R. Reichman. “Approximate but accurate dynamics from the Mori formalism: I. Nonequilibrium dynamics.” J. Chem. Phys. 144, 184104. (2016) []
• A. Raja, A. Montoya-Castillo*, J. Zultak*, X.-X. Zhang, Z. Ye, C. Roquelet, D. A. Chenet, A. M. van der Zande, P. Huang, S. Jockusch, J. Hone, D. R. Reichman, L. E. Brus, T. F. Heinz. “Energy transfer from quantum dots to graphene and MoS2: screening vs. absorption.” Nano Lett. 16, 2328. (2016) []
• A. Montoya-Castillo, T. C. Berkelbach, D. R. Reichman. “Extending the applicability of Redfield theories into highly non-Markovian regimes.” J. Chem. Phys. 143, 194108. (2015) []

* denotes equal author contribution

We have the following employment opportunities: