Related papers: Bounding free energy difference with flow matching
A rapid and relatively simple scheme of calculation is elaborated and applied to cosmological recombination of helium. Employing the nonrelativistic Coulomb Green's function, a wavefunction of a colliding electron is represented in an…
Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic…
We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…
In this work, we propose a method for calculating the free energy of anisotropic quantum spin systems. We use the Hubbard-Stratonovich transformation to express the partition function of a generic bilinear super-exchange Hamiltonian in…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
For a gas of N bosons interacting through a two-body Morse potential a variational bound of the free energy of a confined system is obtained. The calculation method is based on the Feynman-Kac functional projected on the symmetric…
This work addresses the question of whether it is possible to define simple pair-wise interaction terms to approximate free energies of proteins or polymers. Rather than ask how reliable a potential of mean force is, one can ask how…
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 study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact.…
The free energy, or equivalently the ground state energy in finite volume, may be calculated from forward scattering amplitudes using a formula due to Dashen, Ma, and Bernstein. However a naive treatment leads to singularities when…
We compute the complete topological expansion of the formal hermitian two-matrix model. For this, we refine the previously formulated diagrammatic rules for computing the 1/ N expansion of the nonmixed correlation functions and give a new…
We calculate the perturbative value of the Free Energy in Lattice QCD in three dimensions, up to three loops. Our calculation is performed using the Wilson formulation for gluons in SU(N) gauge theories. The Free Energy is directly related…
An expression is derived for the classical free energy difference between two configurations of a system, in terms of an ensemble of finite-time measurements of the work performed in parametrically switching from one configuration to the…
Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…
Starting from the Boltzmann equation we calculate the frequency and the damping of the monopole and quadrupole oscillations of a classical gas confined in an harmonic potential. The collisional term is treated in the relaxation time…
The frictional force (stopping power) acting on a test electron moving through the ideal electron gas is calculated taking into account electron-neutral atom collisions using the linear plasma response formalism. This allows us to elucidate…
Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by…
The problem of energy conservation in the lattice Boltzmann method is solved. A novel model with energy conservation is derived from Boltzmann's kinetic theory. It is demonstrated that the full thermo-hydrodynamics pertinent to the…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
We discuss several general aspects of the free energy of the standard model at high temperatures. In particular the Clausius-Clapeyron equation is shown to yield a relation between the latent heat and the jump in the order parameter. The…