Related papers: Simulating vibronic spectra via Matsubara dynamics…
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realistic systems. We demonstrate that with appropriate…
The system identification capabilities of a novel information-theoretic method are examined here. Specifically, this work uses information-theoretic metrics and vibration-based measurements to enhance damping estimation accuracy in…
We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the quantum Boltzmann distribution. Performing a contour integral…
Dynamic circuits use real-time outcomes of mid-circuit measurements, processed by a classical controller, to adapt subsequent operations during circuit execution. This additional flexibility over static circuits comes at a price.…
The present study proposes a methodology that combines the 'Duffing oscillator system' and the 'Kuramoto oscillator network' to explore the synchronization of weak signals in dynamic systems. The first step of the procedure is to detect…
Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of…
Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular…
In many longitudinal settings, time-varying covariates may not be measured at the same time as responses and are often prone to measurement error. Naive last-observation-carried-forward methods incur estimation biases, and existing…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
The oscillations of the human heart rate are inherently complex and non-linear -- they are best described by mathematical chaos, and they present a challenge when applied to the practical domain of cardiovascular health monitoring in…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
Phase space tomography estimates correlation functions entirely from snapshots in the evolution of the wave function along a time or space variable. In contrast, traditional interferometric methods require measurement of multiple two-point…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
This paper discusses the technical aspects - mathematical and numerical - associated with the numerical simulations of a mesoscopic system in the time domain (i.e. beyond the single frequency AC limit). After a short review of the state of…
Simulation of conditional master equations is important to describe systems under continuous measurement and for the design of control strategies in quantum systems. For large bosonic systems, such as BEC and atom lasers, full quantum field…
Many physical datasets are generated by collections of instruments that make measurements at regular time intervals. For such regular monitoring data, we extend the framework of half-spectral covariance functions to the case of…
We devote our studies to the subject of weakly nonintegrable dynamics of systems with a macroscopic number of degrees of freedom. Our main points of interest are the relations between the timescales of thermalization and the timescales of…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…