14 citations · 40 across the 11 of their papers we have counts for
11 papers
QC Lab: A Python Package for Quantum-Classical Dynamics
Alex Krotz, Ethan Byrd, Ken Miyazaki +1
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model pro…
Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum Electrodynamics
Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar
An economic modeling approach for cavity quantum electrodynamics is provided by mean-field dynamics, wherein the optical field is described classically while a self-consistent inte…
Surface hopping simulations show valley depolarization driven by exciton-phonon resonance
Alex Krotz, Roel Tempelaar
Resonances between excitonic transitions and nuclear coordinates have been shown to drive a variety of excited-state dynamical phenomena in molecular systems. Here, we report mixed…
Mixed quantum-classical modeling of exciton-phonon scattering in solids: Application to optical linewidths of monolayer MoS2
Alex Krotz, Roel Tempelaar
We present a mixed quantum-classical framework for the microscopic and non-Markovian modeling of exciton-phonon scattering in solid-state materials, and apply it to calculate the o…
Unitary Basis Transformations in Mixed Quantum-Classical Dynamics
Ken Miyazaki, Alex Krotz, Roel Tempelaar
A common approach to minimizing the cost of quantum computations is by transforming a quantum system into a basis that can be optimally truncated. Here, we derive classical equatio…
Ehrenfest Modeling of Cavity Vacuum Fluctuations and How to Achieve Emission from a Three-Level Atom
Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar
A much-needed solution for the efficient modeling of strong coupling between matter and optical cavity modes is offered by mean-field mixed quantum--classical dynamics, where a cla…
A Mean-Field Treatment of Vacuum Fluctuations in Strong Light-Matter Coupling
Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar
Mean-field mixed quantum--classical dynamics could provide a much-needed means to inexpensively model quantum electrodynamical phenomena, by describing the optical field and its va…
Ab Initio Calculations of XUV Ground and Excited States for First-Row Transition Metal Oxides
Isabel M. Klein, Alex Krotz, Jonathan M. Michelsen +1
Transient X-ray spectroscopies have become ubiquitous in studying photoexcited dynamics in solar energy materials due to their sensitivity to carrier occupations and local chemical…
Treating geometric phase effects in nonadiabatic dynamics
Alex Krotz, Roel Tempelaar
We present an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bot…
Ab Initio Prediction of Excited State and Polaron Effects in Transient XUV Measurements of -FeO
Isabel M. Klein, Hanzhe Liu, Danika Nimlos +2
Transient X-ray and extreme ultraviolet (XUV) spectroscopies have become invaluable tools for studying photoexcited dynamics due to their sensitivity to carrier occupations and loc…
A Reciprocal-Space Formulation of Mixed Quantum-Classical Dynamics
Alex Krotz, Justin Provazza, Roel Tempelaar
We derive a formulation of mixed quantum-classical dynamics for describing electronic carriers interacting with phonons in reciprocal space. For dispersionless phonons, we start by…