相关论文: Simple CVM-based approximations for the configurat…
This work presents a simple model for describing the interstitials behavior in solid solutions enlarging the current random interstitial atoms paradigm. A general and parameter-free analytical expression to compute the configurational…
We present total energy and force calculations on the (GaN)$_{1-x}$(ZnO)$_{x}$ alloy. Site-occupancy configurations are generated by Monte Carlo (MC) simulations, based on a cluster expansion (CE) model proposed in a previous study.…
Entanglement entropies have revealed, in the last years, to be a powerful tool to extract information about the physics of condensed-matter systems. In the first part of this thesis, we show how to extract essential details about the…
This paper considers the entropy of the sum of (possibly dependent and non-identically distributed) Bernoulli random variables. Upper bounds on the error that follows from an approximation of this entropy by the entropy of a Poisson random…
Based on the self-energy-functional approach proposed recently [M. Potthoff, Eur. Phys. J. B 32, 429 (2003)], we present an extension of the cluster-perturbation theory to systems with spontaneously broken symmetry. Our method applies to…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
This is the continuation of cond-mat/0505084. Elementary formulas are derived for the flow of entropy through a circuit junction in a near-critical quantum circuit, based on the structure of the energy-momentum tensor at the junction. The…
We discuss chiral perturbation theory for two and three quark flavors in the epsilon expansion at next-to-next-to-leading order (NNLO) including a small imaginary chemical potential. We calculate finite-volume corrections to the low-energy…
We present an algorithm to estimate the configurational entropy $S$ of a polymer. The algorithm uses the statistics of coincidences among random samples of configurations and is related to the catch-tag-release method for estimation of…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
We presented a methodology to approximate the entropy production for Brownian motion in a tilted periodic potential. The approximation stems from the well known thermodynamic uncertainty relation. By applying a virial-like expansion, we…
In lean premixed combustors, flame stabilization is an important operational concern that can affect efficiency, robustness and pollutant formation. The focus of this paper is on flame lift-off and re-attachment to the nozzle of a swirl…
Standard Transformers impose near-exponential decay on the influence of distant tokens, conflicting with the power-law structure of long-range dependencies in natural language. We introduce the \emph{Variable-Order Retention Transformer}…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…
Entropy governs molecular self-assembly, phase transitions, and material stability, yet remains challenging to quantify and directly control in molecular systems. Here, we demonstrate that the computable information density (CID), a data…
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…
The Cluster Variation Method (CVM) is applied to the Ishibashi model for ammonium dihydrogen phosphate ($\rm NH_{4}H_{2}PO_{4}$) of a typical hydrogen bonded anti-ferroelectric crystal. The staggered and the uniform susceptibility without…
Conformal field theories in curved backgrounds have been used to describe inhomogeneous one-dimensional systems, such as quantum gases in trapping potentials and non-equilibrium spin chains. This approach provided, in a elegant and simple…
We consider the problem of approximating the stationary distribution of an ergodic Markov chain given a set of sampled transitions. Classical simulation-based approaches assume access to the underlying process so that trajectories of…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…