560 citations · 3.5k across the 52 of their papers we have counts for
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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…
Machine learning potentials from transfer learning of periodic correlated electronic structure methods: Application to liquid water with AFQMC, CCSD, and CCSD(T)
Michael S. Chen, Joonho Lee, Hong-Zhou Ye +3
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we explo…
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Peter Eastman, Pavan Kumar Behara, David L. Dotson +9
Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe…
Simulating nuclear and electronic quantum effects in enzymes
Lu Wang, Christine M. Isborn, Thomas E. Markland
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects…
2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions
Kenneth A. Jung, Thomas E. Markland
The third-order response lies at the heart of simulating and interpreting nonlinear spectroscopies ranging from two dimensional infrared (2D-IR) to 2D electronic (2D-ES), and 2D su…
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…
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr +5
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational…