Andrés Montoya-Castillo

Our research centers on developing and applying theoretical and simulation methods to investigate the 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. Uncover the molecular mechanisms of (e.g., neurodegenerative) diseases associated with slow conformational changes of large biomolecules that reveal design principles for the development of molecular treatments.
2. Expedite, simulate, and decode linear and nonlinear spectroscopies of molecular systems, nanomaterials, and bulk and interfacial systems to manipulate charge and energy flow and design next-generation energy conversion technology.
3. Enable precision quantum metrology to measure temperature and magnetic and electric field fluctuations in microscopic environments to reveal decoherence in near-term quantum technologies, conformational changes near molecular magnets, and chemical changes in biological systems. 

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.

Google scholar link

• S. Bhattacharyya, T. Sayer, AMC. "Mori generalized master equations offer an efficient route to predict and interpret polaron transport." Chem. Sci. (2024) 
• A. Vezvaee, N. Shitara, S. Sun, AMC. "Fourier Transform Noise Spectroscopy." npj Quantum Info. 10, 52 (2024)
• T. Sayer, AMC. "Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra." J. Chem. Phys. 160, 044108 (2024) 
• Z. R. Wiethorn, K. Hunter, T. Zuehlsdorff, AMC. "Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations." J. Chem. Phys. 159, 244114 (2023) 
• T. Sayer, Y. R. Farah, R. Austin, J. Sambur, A. T. Krummel, AMC. "Trion formation resolves observed peak shifts in the optical spectra of transition metal dichalcogenides." Nano Lett. 13, 6035 (2023) 
• A. J. Dominic, S. Cao, AMC, X. Huang. "Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently" J. Am. Chem. Soc. 145, 9916 (2023) 
• R. Austin, Y. R. Farah, T. Sayer, B. M. Luther, AMC, A. T. Krummel, J. B. Sambur. "Hot carrier extraction from 2D semiconductor photoelectrodes." Proc. Natl. Acad. Sci. 120, e2220333120 (2023) 
• A. J. Dominic, T. Sayer, S. Cao, T. E. Markland, X. Huang, AMC. "Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations." Proc. Natl. Acad. Sci. 120, e2221048120 (2023)
• Y. Mao, A. Montoya-Castillo, T. E. Markland. “Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals.” 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) [https://aip.scitation.org/doi/abs/10.1063/1.5114818]
• 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) [https://aip.scitation.org/doi/abs/10.1063/1.5095715%40jcp.2019.OSQD2019.issue-1]
• A. Montoya-Castillo, T. E. Markland. “On the exact continuous mapping of fermions.” Sci. Rep. 8, 12929. (2018) [https://www.nature.com/articles/s41598-018-31162-6]
• 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) [https://aip.scitation.org/doi/abs/10.1063/1.4948612]
• A. Montoya-Castillo, D. R. Reichman. “Approximate but accurate dynamics from the Mori formalism: I. Nonequilibrium dynamics.” J. Chem. Phys. 144, 184104. (2016) [https://aip.scitation.org/doi/abs/10.1063/1.4948408]
• 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) [https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.5b05012]
• 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) [https://aip.scitation.org/doi/abs/10.1063/1.4935443]

* denotes equal author contribution

We have the following employment opportunities: