Related papers: Accurate Estimation of Solvation Free Energy Using…
We present an approximate energy-integration method for identifying collisional neutrino flavor instabilities. Direct evaluation of the dispersion relation requires multi-dimensional integrals over neutrino phase space, making systematic…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
A second order extrapolation method is presented for shell model calculations, where shell model energies of truncated spaces are well described as a function of energy variance by quadratic curves and exact shell model energies can be…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
The pseudopotential and free energy models are two popular extensions of the lattice Boltzmann method for multiphase flows. Until now, they have been developed apart from each other in the literature. However, important questions about…
This work primarily focuses on providing full implementation details for Worsey-Farin (WF) spline interpolation over tetrahedral elements. While this spline space is not new and the theory has been covered in other works, there is a lack of…
This paper focuses on the hypothesis of optimizing time series predictions using fractal interpolation techniques. In general, the accuracy of machine learning model predictions is closely related to the quality and quantitative aspects of…
Recent SVD-free matrix factorization formulations have enabled rank minimization for systems with millions of rows and columns, paving the way for matrix completion in extremely large-scale applications, such as seismic data interpolation.…
The free energy plays a fundamental role in descriptions of many systems in continuum physics. Notably, in multiphysics applications, it encodes thermodynamic coupling between different fields. It thereby gives rise to driving forces on the…
Effective verification and validation techniques for modern scientific machine learning workflows are challenging to devise. Statistical methods are abundant and easily deployed, but often rely on speculative assumptions about the data and…
The performance of numerical micromagnetic models is limited by the demagnetizing field computation, which typically accounts for the majority of the computation time. For magnetization dynamics simulations explicit evaluation methods are…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
This article gives a ``fundamental solution'' based energy-norm harmonic interpolation approach for two half-space settings of interest: the upper-half $\mathbb{R}^n$ plane, where fundamental solutions satisfy Laplace's equation, and the…
Monte Carlo computer simulations are used to study the conformational free energy of a folded polymer confined to a long cylindrical tube. The polymer is modeled as a hard-sphere chain. Its conformational free energy $F$ is measured as a…
In recent years important progress has been achieved towards proving the validity of the replica predictions for the (asymptotic) mutual information (or "free energy") in Bayesian inference problems. The proof techniques that have emerged…
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…
We present a data-driven approach to mathematically model physical systems whose governing partial differential equations are unknown, by learning their associated Green's function. The subject systems are observed by collecting…
Meshless methods are commonly used to determine numerical solutions to partial differential equations (PDEs) for problems involving free surfaces and/or complex geometries, approximating spatial derivatives at collocation points via local…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…