Related papers: An improved path-integral method for golden-rule r…
A novel and readily understandable derivation of the Golden Rule of time dependent perturbation theory is presented. The derivation is based on adiabatic turning on of the perturbation as used, for instance, in some formal developments of…
The energy evolution of a quantum chaotic system under the perturbation that harmonically depends on time is studied for the case of large perturbation, in which the rate of transition calculated from the Fermi golden rule (FGR) is about or…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
The quantum instanton approximation is a type of quantum transition state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low order derivatives at time zero. Here we present several…
A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method in [A. Warmflash, P. Bhimalapuram, and A.…
The Wolynes theory of electronically nonadiabatic reaction rates [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is based on a saddle point approximation to the time integral of a reactive flux autocorrelation function in the nonadiabatic…
We apply the functional renormalization group (FRG) method to calculate the conductance of a quantum dot in the Kondo regime. Starting from the exact FRG equations in Keldysh formulation for the Kondo exchange Hamiltonian in pseudo-fermion…
We develop a Gaussian process regression enhanced line integral string method to accelerate ring polymer instanton calculations of tunneling rates and tunneling splittings in molecular proton transfer reactions. By exploiting uncertainty…
Marcus-Levich-Jortner (MLJ) theory is one of the most commonly used methods for including nuclear quantum effects into the calculation of electron-transfer rates and for interpreting experimental data. It divides the molecular problem into…
We present a Gedankenexperiment that leads to a violation of detailed balance if quantum mechanical transition probabilities are treated in the usual way by applying Fermi's "golden rule". This Gedankenexperiment introduces a collection of…
We present a new method for calculating quantum tunneling rates using lattice Monte Carlo simulations in imaginary time. This method is designed with the goal of studying false vacuum decay non-perturbatively on the lattice. We derive a new…
It was shown recently that there exists a true quantum transition-state theory (QTST) corresponding to the t->0+ limit of a (new form of) quantum flux-side time-correlation function. Remarkably, this QTST is identical to ring-polymer…
Fermi's golden rule applies to a situation in which a single quantum state $|\psi\rangle$ is coupled to a near-continuum. This "quasi-continuum coupling" structure results in a rate equation for the population of $|\psi\rangle$. Here we…
In this work, we use path integral techniques to predict the switching rate in a single-mode bistable open quantum system. While analytical expressions are well-known to be accessible for systems subject to Gaussian noise obeying classical…
Many-body states described by a Schr\"{o}dinger equation include states of overlapping waves of non-vanishing interaction energies. These peculiar states formed in many-body transitions remain in asymptotic regions, and lead a new component…
We present a new method for the numerical calculation of canonical reaction rate constants in complex molecular systems, which is based on a path integral formulation of the flux-flux correlation function. Central is the partitioning of the…
It is well known that the electron transfer (ET) reaction in donor-bridge-acceptor systems is much influenced by the bridge conformational changes. However, the importance of the dynamical contribution to the ET rate is still under debate.…
A simple quantum mechanical model consisting of a discrete level resonantly coupled to a continuum of finite width, where the coupling can be varied from perturbative to strong (Fano-Anderson model), is considered. The particle is initially…
We introduce a new Forward-Flux Sampling in Time (FFST) algorithm to efficiently measure transition times in rare-event processes in non-equilibrium systems, and apply it to study the first-order (discontinuous) kinetic transition in the…
The Gr\"uneisen ratio $\Gamma$, i.e., the singular part of the ratio of thermal expansion to the specific heat, has been broadly employed to explore both finite-$T$ and quantum critical points (QCPs). For a genuine quantum phase transition…