Related papers: An improved path-integral method for golden-rule r…
We develop a unified framework connecting quantum Tsallis statistics to electronic transport in strongly interacting systems. Starting from R\'enyi and Tsallis entropies, we construct a quantum Tsallis distribution that reduces to the…
A gauge-invariant formulation of Fermi's Golden rule is proposed. We shall rivisit the conventional description of carrier-phonon scattering in the presence of high electric fields by means of a gauge-invariant density-matrix approach. We…
We generalize the string method, originally designed for the study of thermally activated rare events, to the calculation of quantum tunneling rates. This generalization is based on the analogy between quantum mechanics and statistical…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we…
We discuss the decay of unstable states into a quasicontinuum using models of the effective Hamiltonian type. The goal is to show that exponential decay and the golden rule are exact in a suitable scaling limit, and that there is an…
This work presents a computational study of charge hopping dynamics along a one dimensional chain with Gaussian site energy disorder and linearly coupled quantum bath. Time dependent square displacements are calculated directly from…
A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high…
We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contributions to the rate constant in terms of minimum-action paths…
Efficient analysis and simulation of multiscale stochastic systems of chemical kinetics is an ongoing area for research, and is the source of many theoretical and computational challenges. In this paper, we present a significant improvement…
We generalize and extend the stochastic path integral formalism and action principle for continuous quantum measurement introduced in [A. Chantasri, J. Dressel and A. N. Jordan, Phys. Rev. A {\bf 88}, 042110 (2013)], where the optimal…
The present paper intends to present an extension of the constrained-path quantum Monte-Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in…
We briefly explain a novel diagrammatic method for including thermal corrections in $CP$ asymmetric reaction rates entering the quantum Boltzmann equation. In thermal equilibrium, the asymmetries have to cancel precisely due to the…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
In this paper, we explore an efficient online algorithm for quantum state estimation based on a matrix-exponentiated gradient method previously used in the context of machine learning. The state update is governed by a learning rate that…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
We introduce a numerically exact and computationally feasible nonlinear-response theory developed for lossy superconducting quantum circuits based on a framework of quantum dissipation in a minimally extended state space. Starting from the…
Quantum state tomography (QST), the process of reconstructing some unknown quantum state $\hat\rho$ from repeated measurements on copies of said state, is a foundationally important task in the context of quantum computation and simulation.…
In comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less effective. Here we derive a time-reversal path sampling…
This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical…