Related papers: Failure of the work-Hamiltonian connection for fre…
The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating free energy changes.…
We argue that the apparent failure of the work-Hamiltonian connection for free energy calculations reported by Vilar and Rubi' (cond-mat arXiv:0704.0761v2) stems from their incorrect expression for the work.
We show that the Comment [arXiv:0808.1224] by Horowitz and Jarzynski obtains as a main result a general free energy change for a harmonic system that in the macroscopic limit does not recover the textbook expression for the energy change of…
I point out that the arguments raised by Vilar and Rubi against the work-Hamiltonian connection in free-energy calculations imply, if correct, the failure of the statistical mechanical expression of the thermodynamical free-energy via the…
Nonequilibrium work-Hamiltonian connection for a microstate plays a central role in diverse branches of statistical thermodynamics (fluctuation theorems, quantum thermodynamics, stochastic thermodynamics, etc.). We show that the change in…
We have derived several relations, which allow the evaluation of the system free energy changes in the leading order in $\hbar^{2}$ along classically generated trajectories. The results are formulated in terms of purely classical…
Recent years have witnessed major advances in our understanding of nonequilibrium processes. The Jarzynski equality, for example, provides a link between equilibrium free energy differences and finite-time, nonequilibrium dynamics. We…
We study the high-dimensional limit of the free energy associated with the inference problem of a rank-one nonsymmetric matrix. The matrix is expressed as the outer product of two vectors, not necessarily independent. The distributions of…
Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb…
Boltzmann's H-Theorem, formulated 150 years ago in terms of H-function that also bears his name, is one of the most celebrated theorems of science and paved the way for the development of nonequilibrium statistical mechanics. Nevertheless,…
Hamiltonian operators are gauge dependent. For overcome this difficulty we reexamined the effect of a gauge transformation on Schr\"odinger and Dirac equations. We show that the gauge invariance of the operator…
The universal quantum work relation connects a functional of an arbitrary observable averaged over the forward process to the free energy difference and another functional averaged over the time-reversed process. Here, we ask the question…
The Jarzynski equality (JE) is analyzed in regard to its validity for both quasi-static transformations in the thermodynamic limit and Hamiltonian evolutions of the work protocol. In the first case, we show that the JE holds for isothermal…
If an absolute reference frame with respect to time, position, or orientation is missing one can only implement quantum operations which are covariant with respect to the corresponding unitary symmetry group G. Extending observations of…
The free-energy difference $\Delta F$ between two high-dimensional systems is notoriously difficult to compute, but very important for many applications, such as drug discovery. We demonstrate that an unconventional definition of work…
We extend and successfully apply a recently proposed microstate nonequilibrium thermodynamics to study expansion/contraction processes. Here, the numbers of initial and final microstates are different so they cannot be connected by unique…
We discuss different free energies for materials in static electric and magnetic fields. We explain what the corresponding Hamiltonians are, and describe which choice gives rise to which result for the free energy change, dF, in the…
The definition of the Hamiltonian operator H for a general wave equa-tion in a general spacetime is discussed. We recall that H depends on the coordinate system merely through the corresponding reference frame. When the wave equation…
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…
The concept of energy-dependent forces in quantum mechanics is re-analysed. We suggest a simplification of their study via the representation of each self-adjoint and energy-dependent Hamiltonian H=H(E) with real spectrum by an auxiliary…