相关论文: Probing the force field sensitivity of entropy and…

The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…

Classical electrodynamics uses a dielectric constant to describe the polarization response of electromechanical systems to changes in an electric field. We generalize that description to include a wide variety of responses to changes in the…

A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…

Using molecular simulation, we assess the impact of an electric field on the properties of water, modeled with the SPC/E potential, over a wide range of states and conditions. Electric fields of the order of $0.1V/$\AA and beyond are found…

We present a method for the evaluation of the interaction potential of an equilibrium classical system starting from the (partial) knowledge of its structure factor. The procedure is divided into two phases both of which are based on the…

Various types of equilibrium processes involve electric fields. In some cases, the electrical energy appears to be negative (e.g. if the voltage is fixed by an external source). This paper explains how to derive the correct thermo-dynamic…

Because only two variables are needed to characterize a simple thermodynamic system in equilibrium, any such system is constrained on a 2D manifold. Of particular interest are the exact 1-forms on the cotangent space of that manifold, since…

Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…

A description of the martensitic transformations between the $\alpha$, $\beta$ and $\omega$ phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

Classical fields approximation to cold weakly interacting bosons allows for a unified treatment of condensed and uncondensed parts of the system. Until now, however, the quantitative predictions were limited by a dependence of the results…

A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…

Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…

In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…

Let $\phi:X\to \mathbb R$ be a continuous potential associated with a symbolic dynamical system $T:X\to X$ over a finite alphabet. Introducing a parameter $\beta>0$ (interpreted as the inverse temperature) we study the regularity of the…

Previous measurements utilizing Maxwell relations to measure change in entropy, $S$, demonstrated remarkable accuracy of measuring the spin-1/2 entropy of electrons in a weakly coupled quantum dot. However, these previous measurements…

Despite well over a century of effort, the proper expression for the classical entropy in statistical mechanics remains a subject of debate. The Boltzmann entropy (calculated from a surface in phase space) has been criticized as not being…

Nonstationary thermodynamic quantities depend on the full details of nonstationary probability distributions, making them difficult to measure directly in experiments and numerics. We propose a method to infer thermodynamic quantities in…