Research

Montoya-Castillo Group · University of Colorado Boulder
What we do

We build physically transparent theories that make the hardest condensed-phase simulations fast, tractable, and interpretable.

Experiments now resolve matter with unprecedented time and energy resolution. Our models turn that data into understanding we can use to manipulate the optical, electronic, and quantum properties of complex systems.

01Biophysical Transformations 02Energy Flow 03Quantum Sensing 04Mori-Zwanzig Theory
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01

Biophysical Transformations Across Timescales

Slow, rare conformational changes in biomolecules drive disease. We build the theory to see them.

Our methods reach the long timescales that standard simulations miss, revealing the molecular mechanisms of disease and the design principles for molecular treatments.

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02

Out-of-Equilibrium Energy Flow

We decode spectroscopies and microscopies to steer how charge and energy move through materials.

From ultrafast carrier dynamics to trions in 2D semiconductors and symmetry breaking in molecules, we connect theory directly to experiment for solar energy conversion and electrocatalysis.

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03

Quantum Sensing for Next-Generation Imaging

We turn decoherence from a limitation into a measurement.

Our tools for precision quantum metrology measure temperature, magnetic, and electric field fluctuations in microscopic environments, from quantum devices to molecular magnets and living systems.

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04

Mori-Zwanzig Theory

We project complex many-body dynamics onto the variables that matter, with controllable accuracy.

Bottom-up and data-driven, our approaches span semiclassical theory, quantum transport, multidimensional spectroscopy, and even weather and climate.

Our approach

We build the tools these frontiers demand

Each of these problems is out of reach for standard methods. So we develop new ones, lowering the cost of hard simulations by orders of magnitude while keeping the physics interpretable.

Mori-ZwanzigExtracting essential physics from high-dimensional systems at low cost
Field theoryTreating many-body quantum effects and fluctuating environments rigorously
Molecular dynamicsEnhanced sampling for the statistics the condensed phase demands
Electronic structureAb initio accuracy with chemical interpretability
Machine learningAccelerating simulation and cracking inverse problems

Want the details? Every paper is on our publications page.