Related papers: Accurate Estimation of Solvation Free Energy Using…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…
Semi-implicit semi-Lagrangian (SISL) methods are commonly used for the shallow water equations (SWE) because they allow for larger time steps than those permitted by the Courant-Friedrichs-Lewy (CFL) stability condition in Eulerian schemes.…
The application of error-free transformation (EFT) is recently being developed to solve ill-conditioned problems. It can reduce the number of arithmetic operations required, compared with multiple precision arithmetic, and also be applied…
Novel reconstruction methods for electrical impedance tomography (EIT) often require voltage measurements on current-driven electrodes. Such measurements are notoriously difficult to obtain in practice as they tend to be affected by unknown…
An extension of the framework of the Finite Integration Technique (FIT) including dynamic and adaptive mesh refinement is presented. After recalling the standard formulation of the FIT, the proposed mesh adaptation procedure is described.…
In this paper, we review the physical concepts of the nonequilibrium techniques for the calculation of free energies applied to magnetic systems using Monte Carlo simulations of different nonequilibrium processes. The methodology allows the…
In engineering, it is a common desire to couple existing simulation tools together into one big system by passing information from subsystems as parameters into the subsystems under influence. As executed at fixed time points, this data…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a…
We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…
An adaptive interpolation scheme is proposed to accurately calculate the wideband responses in electromagnetic simulations. In the proposed scheme, the sampling points are first carefully divided into several groups based on their responses…
Applications in materials and biological imaging are limited by the ability to collect high-resolution data over large areas in practical amounts of time. One solution to this problem is to collect low-resolution data and interpolate to…
We study in this paper the function approximation error of multivariate linear extrapolation. The sharp error bound of linear interpolation already exists in the literature. However, linear extrapolation is used far more often in…
This work investigates finite differences and the use of interpolation models to obtain approximations to the first and second derivatives of a function. Here, it is shown that if a particular set of points is used in the interpolation…
Several engineering applications involve complex materials with significant and discontinuous variations in thermophysical properties. These include materials for thermal storage, biological tissues with blood capillaries, etc. For such…
An established procedure for the estimation of ice-water interfacial energy based on evaluation of the slope of the experimental ice nucleation rate data versus scaled temperature is critically analyzed in this work. An inconsistent…
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark of these methods is the use of "bridging" potential energy…
Efficient modeling of dispersive materials via time-domain simulations of the Maxwell equations relies on the technique of auxiliary differential equations. In this approach, a material's frequency-dependent permittivity is represented via…
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…