Related papers: Flux Correlation Approach to Thermal Reactions and…
Direct numerical simulations and mean-field theory are used to model reactive front propagation in a turbulent medium. In the mean-field approach, memory effects of turbulent diffusion are taken into account to estimate the front speed in…
In Part I [J. Chem. Phys. 138, 084108 (2013)] we derived a quantum transition-state theory by taking the t->0+ (short-time) limit of a new form of quantum flux-side time-correlation function containing a ring-polymer dividing surface. This…
We consider the velocity fluctuations of a system of particles described by the Inelastic Maxwell Model. The present work extends the methods, previously employed to obtain the one-particle velocity distribution function, to the study of…
The resistivity around the ferromagnetic transition temperature in the double exchange model is studied by the Schwinger boson approach. The spatial spin correlation responsible for scattering of conduction electrons are taken into account…
Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…
Monte Carlo simulations of Ising models coupled to heat baths at two different temperatures are used to study a fluctuation relation for the heat exchanged between the two thermostats in a time $\tau$. Different kinetics (single--spin--flip…
A formalism using a double Laplace Fourier transform of the transport equation yields the return probabilities of the vacancy in the vicinity of the tracer atom in the presence of solute-vacancy interactions of arbitrary extension. Studying…
We review two recently developed efficient methods for calculating rate constants of processes dominated by rare events in high-dimensional complex systems. The first is transition interface sampling (TIS), based on the measurement of…
Simple data correlation of flashpoint data of binary mixture has been developed on a basic of rational reciprocal function. The new approximation requires has only two coefficients and needs the flashpoint temperature of the pure flammable…
The reheating process in inflationary universe models is considered as an out-of-equilibrium mixture of two interacting and reacting fluids, and studied within the framework of causal, irreversible thermodynamics. The evolution of the…
Increasing shares of fluctuating renewable energy sources induce higher and higher power flow variability at the transmission level. The question arises as to what extent existing networks can absorb additional fluctuating power injection…
We study the real time dynamics of a quantum system with potential barrier coupled to a heat-bath environment. Employing the path integral approach an evolution equation for the time dependent density matrix is derived. The time evolution…
We present a simple interpolation formula for the rate of an electron transfer reaction as a function of the electronic coupling strength. The formula only requires the calculation of Fermi Golden Rule and Born-Oppenheimer rates and so can…
Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, among other things, provide additional atomic level information…
Continuous quantum measurement and feedback induce energy exchange between a dissipative qubit and a monitor even in the steady state, as a measurement backaction. Using the Lindblad equation, we identified the maximum and minimum values of…
We present the closed loop approach to linear nonequilibrium thermodynamics considering a generic heat engine dissipatively connected to two temperature baths. The system is usually quite generally characterized by two parameters: the…
We study diffusion-controlled processes in nonequilibrium steady states, where standard rate theory assumptions break down. Using transition path theory, we generalize the relations between reactive probability fluxes and measures of the…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…
We study heat current and the full statistics of heat fluctuations in a capacitively-coupled double quantum dot system. This work is motivated by recent theoretical studies and experimental works on heat currents in quantum dot circuits. As…
We investigate two-proton correlation functions for reactions in which fast dynamical and slow evaporative proton emission are both present. In such cases, the width of the correlation peak provides the most reliable information about the…