84 citations · 502 across the 30 of their papers we have counts for
26 papers · 1 filter
UGME: A python package for non-Markovian protein folding dynamics
Anthony J. Dominic, Bertram Cham, Andrés Montoya-Castillo
Biomolecular processes, including protein folding, protein-protein association, and protein-DNA recognition, often occur on timescales beyond what individual atomistic molecular dy…
Short-lived memory in multidimensional spectra encodes full signal evolution
Thomas Sayer, Ethan H. Fink, Zachary R. Wiethorn +9
Ultrafast multidimensional spectroscopies are powerful tools that can access charge and energy flow in complex materials, shifting chemical kinetics, and even many-body interaction…
For molecular polaritons, disorder and phonon timescales control the activation of dark states in the thermodynamic limit
Tianchu Li, Pranay Venkatesh, Qiang Shi +1
Collective light-matter systems host an extensive manifold of dark states whose role in the emergence of thermodynamic behavior remains poorly understood, especially in the presenc…
How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equations
Matthew R. Laskowski, Srijan Bhattacharyya, Andrés Montoya-Castillo
Semi- and quasi-classical (SC) theories can handle arbitrary interatomic interactions and are thus well-suited to predict quantum dynamics in condensed phases that encode energy an…
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
Joseph Kelly, Frank Hu, Arianna Damiani +10
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other…
Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge tra…
Symmetry breaking fluctuations split the porphyrin Q bands
Zachary R. Wiethorn, Kye E. Hunter, Andrés Montoya-Castillo +1
Porphyrins offer a malleable and cost-efficient platform to sculpt bioinspired technologies with tunable charge transfer, energy conversion, and photocatalytic properties. Yet, des…
Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions
Thomas Sayer, Andrés Montoya-Castillo
Multitime quantum correlation functions are central objects in physical science, offering a direct link between experimental observables and the dynamics of an underlying model. Wh…
Mori generalized master equations offer an efficient route to predict and interpret transport
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Predicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive comput…
Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra
Thomas Sayer, Andrés Montoya-Castillo
Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improv…
Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations
Zachary Wiethorn, Kye Hunter, Tim Zuehlsdorff +1
While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed-phase spectroscop…
Anomalous transport of small polarons arises from transient lattice relaxation or immovable boundaries
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are…
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
Michael S. Chen, Yuezhi Mao, Andrew Snider +5
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which a…
A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics
Andrés Montoya-Castillo, Thomas E. Markland
The dynamics of many-body fermionic systems are important in problems ranging from catalytic reactions at electrochemical surfaces, to transport through nanojunctions, and offer a…
An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra
Austin O. Atsango, Andrés Montoya-Castillo, Thomas E. Markland
Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here we introduce a pure state Ehrenfest approach to ob…
Compact and complete description of non-Markovian dynamics
Thomas Sayer, Andrés Montoya-Castillo
Generalized master equations provide a theoretically rigorous framework to capture the dynamics of processes ranging from energy harvesting in plants and photovoltaic devices, to q…
Optically induced anisotropy in time-resolved scattering: Imaging molecular scale structure and dynamics in disordered media with experiment and theory
Andrés Montoya-Castillo, Michael S. Chen, Sumana L. Raj +6
Time-resolved scattering experiments enable imaging of materials at the molecular scale with femtosecond time resolution. However, in disordered media they provide access to just o…
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
Yuezhi Mao, Andres Montoya-Castillo, Thomas E. Markland
Excited state electron and hole transfer underpin fundamental steps in processes such as exciton dissociation at photovoltaic heterojunctions, photoinduced charge transfer at elect…
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
Yuezhi Mao, Andres Montoya-Castillo, Thomas E. Markland
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here,…
Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics
William C. Pfalzgraff, Andrés Montoya Castillo, Aaron Kelly +1
Methods derived from the generalized quantum master equation (GQME) framework have provided the basis for elucidating energy and charge transfer in systems ranging from molecular s…
On the exact continuous mapping of fermions
Andrés Montoya-Castillo, Thomas E. Markland
We derive a rigorous, quantum mechanical map of fermionic creation and annihilation operators to continuous Cartesian variables that exactly reproduces the matrix structure of the…
Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths
Andrés Montoya-Castillo, David R. Reichman
We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of…
Approximate but accurate quantum dynamics from the Mori formalism: II. Equilibrium correlation functions
Andrés Montoya-Castillo, David R. Reichman
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theore…
Generalized Quantum Master Equations In and Out of Equilibrium: When Can One Win?
Aaron Kelly, Andrés Montoya-Castillo, Lu Wang +1
Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems it has been shown that exact and appr…