Related papers: Nonequilibrium free-energy calculation of phase-bo…
We study dynamical supersymmetry breaking and the transition point by non-perturbative lattice techniques in a class of two-dimensional N=1 Wess-Zumino model. The method is based on the calculation of rigorous lower bounds on the ground…
We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system…
We discuss new approaches to compute numerically the Casimir interaction energy for waveguides of arbitrary section, based on the boundary methods traditionally used to compute eigenvalues of the 2D Helmholtz equation. These methods are…
We develop a method for calculating the equilibrium properties of the liquid-solid phase transition in a classical, ideal, multi-component plasma. Our method is a semi-analytic calculation that relies on extending the accurate fitting…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
In this paper we give a complete analysis of the phase transitions in the mean-field Blume-Emery-Griffiths lattice-spin model with respect to the canonical ensemble, showing both a second-order, continuous phase transition and a…
The free energy of the solid and fluid phases of the Girifalco C60 model are determined through extensive Monte Carlo simulations. In this model the molecules interact through a spherical pair potential, characterized by a narrow and…
We study the non-equilibrium dissipative dynamics of the center of mass of a particle coupled to a field via its internal degrees of freedom. We model the internal and external degrees of freedom of the particle as quantum harmonic…
A recent promising arena for quantum advantage is simulating exponentially large classical systems. Here, we show how this advantage can be used to calculate the dynamics of open classical systems experiencing dissipation, including the…
The study of viscous fluid flow coupled with rigid or deformable solids has many applications in biological and engineering problems, e.g., blood cell transport, drug delivery, and particulate flow. We developed a partitioned approach to…
While techniques to compute thermal fluctuation induced, or pseudo-Casimir, forces in equilibrium systems are well established, the same is not true for non-equilibrium cases. We present a general formalism that allows us to unambiguously…
We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to $128^2$ nodes. We impose free boundary conditions. The free energy is a gaussian…
We present a lattice Boltzmann algorithm based on an underlying free energy that allows the simulation of the dynamics of a multicomponent system with an arbitrary number of components. The thermodynamic properties, such as the chemical…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
In self-gravitating stars, two dimensional or geophysical flows and in plasmas, long range interactions imply a lack of additivity for the energy; as a consequence, the usual thermodynamic limit is not appropriate. However, by contrast with…
We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The simulation of thermochemical nonequilibrium for the atomic and molecular energy level populations in plasma flows requires a comprehensive modeling of all the elementary collisional and radiative processes involved. Coupling detailed…
We consider the van der Waals free energy functional in a bounded interval with inhomogeneous Dirichlet boundary conditions imposing the two stable phases at the endpoints. We compute the asymptotic free energy cost, as the length of the…