Related papers: Comparison of Two Formulations for Computing Body …
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches learn a direct map from molecular…
Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are successors to a PIP potential energy surface…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Recent studies show the existing clinical tests to detect Cardio/cerebrovascular diseases (CVD) are ineffectual as they do not consider different stages of platelet activation or the molecular dynamics involved in platelet interactions.…
We propose here a new model termed as the Differential Equation Model for the ground to first 2+ state excitation energy E2 of a given even-even nucleus, according to which the energy E2 is expressed in terms of its derivatives with respect…
In this paper we consider the monodomain model of cardiac electrophysiology. After an analysis of the well-posedness of the model, we determine an asymptotic expansion of the perturbed potential due to the presence of small conductivity…
Cardiac fluid dynamics fundamentally involves interactions between complex blood flows and the structural deformations of the muscular heart walls and the thin, flexible valve leaflets. There has been longstanding scientific, engineering,…
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…
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 self-energy of an electron confined between parallel surfaces with arbitrary dielectric properties is calculated. The mechanism for this effect is the surface-induced modification of the fluctuating quantised vacuum field to which the…
We derive a representation formula for harmonic polynomials and Laurent polynomials in terms of densities of the double-layer potential on bounded piecewise smooth and simply connected domains. From this result, we obtain a method for the…
This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved…
In this work, a two-dimensional one-band Hubbard model is investigated within a two-pole approximation. The model presents a non-local attractive potential $U (U<0)$ that allows the study of d-wave superconductivity and also includes…
Inferring the parameters of models describing biological systems is an important problem in the reverse engineering of the mechanisms underlying these systems. Much work has focused on parameter inference of stochastic and ordinary…
We propose a framework for jointly modeling the geometry and functionality in high dimensional functional surfaces. The proposed mixed effects model characterizes effects of subject-specific covariates and exogenous stimuli on functional…
We theoretically analyze a quasi-two-dimensional system of fermionic polar molecules in a harmonic transverse confining potential. The renormalized energy bands are calculated by solving the Hartree-Fock equation numerically for various…
We extend the insertion approach for calculating depletion potentials to the case of non-spherical solutes. Instead of a brute-force calculation we suggest to employ the recently developed curvature expansion of density profiles close to…
We derive a method to study the phase diagram for high temperature superconductors (HTCS). Our starting point is the Hubbard Hamiltonian with a weak attractive interaction to obtain the formation of bound pairs. We consider this attractive…
Motor unit parameters such as the innervation zone centre or the conduction velocity of the electrical potential harbour the potential to improve the fidelity of neuromechanical models used for movement and force prediction. Determining…
In this article we study the numerical solution of the $L^1$-Optimal Transport Problem on 2D surfaces embedded in $R^3$, via the DMK formulation introduced in [FaccaCardinPutti:2018]. We extend from the Euclidean into the Riemannian setting…