Related papers: Quantum free energy differences from non-equilibri…
A path integral formalism for non-equilibrium systems is proposed based on a manifold of quasi-equilibrium densities. A generalized Boltzmann principle is used to weight manifold paths with the exponential of minus the information…
Systems that are driven out of thermal equilibrium typically dissipate random quantities of energy on microscopic scales. Crooks fluctuation theorem relates the distribution of these random work costs with the corresponding distribution for…
Quantum work is usually determined from two projective measurements of the energy at the beginning and at the end of a thermodynamic process. However, this paradigm cannot be considered thermodynamically consistent as it does not account…
Jarzynski's equality (JE) allows us to compute free energy differences from distributions of work. In molecular dynamics simulations, the traditional way of constructing work distributions is to perform as many pulling simulations as…
The free energy balance equation for gyrokinetic fluctuations is derived and applied to instabilities. An additional term due to electromagnetic sources is included. This can provide a simpler way to compute the free energy balance in…
This paper discusses two distinct, but related issues in quantum fluctuation effects. The first is the frequency spectrum which can be assigned to one loop quantum processes. The formal spectrum is a flat one, but the finite quantum effects…
We derive the differential equation describing the time evolution of the work probability distribution function of a stochastic system which is driven out of equilibrium by the manipulation of a parameter. We consider both systems described…
The fluctuation theorems, and in particular, the Jarzynski equality, are the most important pillars of modern non-equilibrium statistical mechanics. We extend the quantum Jarzynski equality together with the Two-Time Measurement Formalism…
In this brief report, following the recent developments on formulating a quantum analogue of the classical energy equipartition theorem for open systems where the heat bath comprises of independent oscillators, i.e. bosonic degrees of…
Recent investigations show that the statistical mechanics of a finite number of particles in ideal harmonic systems predicts different results for the same physical properties, depending on the ensemble under consideration. Path integral…
A main goal of single-molecule experiments is to evaluate equilibrium free energy differences by applying fluctuation relations to repeated work measurements along irreversible processes. We quantify the error that is made in a free energy…
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the…
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new…
The fluctuations of the heat current in a quantum dot coupled to electron reservoirs are calculated at finite frequency, voltage and temperature using the nonequilibrium Green function technique. The non-symmetrized heat noise is expressed…
We consider the problem of computing energy distribution of inner harmonic oscillations of a nanoparticle in its phase space, when the particle moves in a medium in heat equilibrium under certain temperature. It is assumed that the particle…
With this work we elaborate on the physics of quantum noise in thermal equilibrium and in stationary non-equilibrium. Starting out from the celebrated quantum fluctuation-dissipation theorem we discuss some important consequences that must…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Understanding and manipulating work fluctuations in microscale and nanoscale systems are of both fundamental and practical interest. For example, aspects of work fluctuations will be an important factor in designing nanoscale heat engines.…
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3…
We investigate manipulations of pure quantum states under incoherent or strictly incoherent operations assisted by a coherence battery, that is, a storage device whose degree of coherence is allowed to fluctuate in the process. This leads…