Related papers: Incorporating Gibbs free energy into interatomic p…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
We derive the free energy of the chiral Potts model by the infinite lattice ``inversion relation'' method. This method is non-rigorous in that it always needs appropriate analyticity assumptions. Guided by previous calculations based on…
By solving the exact master equation of open quantum systems, we formulate the quantum thermodynamics from weak to strong couplings. The open quantum systems exchange matters, energies and information with their reservoirs through quantum…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…
We propose an adiabatic method for optimal phonon temperature estimation using trapped ions which can be operated beyond the Lamb-Dicke regime. The quantum sensing technique relies on a time-dependent red-sideband transition of phonon…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method successfully reproduces experimental redox potentials for multiple…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
We present rigorous results for several variants of the Hubbard model in the strong-coupling regime. We establish a mathematically controlled perturbation expansion which shows how previously proposed effective interactions are, in fact,…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Two possibile applications of the optimized expansion for the free energy of the quantum-mechanical anharmonic oscillator are discussed. The first method is for the finite temperature effective potential; the second one, for the classical…
A class of fast-slow Hamiltonian systems with potential $U_\varepsilon$ describing the interaction of non-ergodic fast and slow degrees of freedom is studied. The parameter $\varepsilon$ indicates the typical timescale ratio of the fast and…
The Hubbard model describes a lattice system of quantum particles with local (on-site) interactions. Its free energy is analytic when \beta t is small, or \beta t^2/U is small; here, \beta is the inverse temperature, U the on-site repulsion…
We study strongly correlated Hubbard systems extended to symmetric $N$-component fermions. We focus on the intermediate-temperature regime between magnetic superexchange and interaction energy, which is relevant to current ultracold…
The method of the effective action for the composite operators $\Phi^2(x)$ and $\Phi^4(x)$ is applied to the termodynamics of the scalar quantum field with $\lambda\Phi^4$ interaction. An expansion of the finite temperature effective…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…