Related papers: Comparison of Two Formulations for Computing Body …
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
Both bi-harmonic map and $f$-harmonic map have nice physical motivation and applications. In this paper, by combination of these two harmonic maps, we introduce and study $f$-bi-harmonic maps as the critical points of the $f$-bi-energy…
In the present study, we consider the Extra-Membrane-Intra model (EMI) for the simulation of excitable tissues at the cellular level. We provide the (possibly large) system of partial differential equations (PDEs), equipped with ad hoc…
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
Deviation of blood flow from an optimal range is known to be associated with the initiation and progression of vascular pathologies. Important open questions remain about how the abnormal flow drives specific wall changes in pathologies…
The essential features of far-field low-energy defibrillation are elucidated using a simple cellular automaton model of excitable media. The model's topological character allows for direct correspondence with both realistic models and…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
The first excitation energy in the two-level pairing model is investigated in terms of the equilibrium and the small fluctuation around it. The basic idea is an extension of results presented in a previous paper by the present authors. In…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
The properties of ionic solutions between charged surfaces are often studied within the Poisson-Boltzmann framework, by finding the electrostatic potential profile. For example, the osmotic pressure between two charged planar surfaces can…
We describe a new, adaptive solver for the two-dimensional Poisson equation in complicated geometries. Using classical potential theory, we represent the solution as the sum of a volume potential and a double layer potential. Rather than…
A model of the heart tissue as a conductive system with two interacting pacemakers and a refractory time, is proposed. In the parametric space of the model the phase locking areas are investigated in detail. Obtained results allow us to…
Supercapacitors are mostly recognized for their high power density capabilities and fast response time when compared to secondary batteries. However, computing their power in response to a given excitation using the standard formul{\ae} of…
Relationships are obtained connecting the two-nucleon overlap function of the eigenstates in the (A-2) particle system with the asymptotic behavior of the two-body density matrix for the ground state of the A-particle system.This makes it…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
The quantitative characterization of the microstructure of random heterogeneous media in $d$-dimensional Euclidean space $\mathbb{R}^d$ via a variety of $n$-point correlation functions is of great importance, since the respective infinite…
We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as force fields. To overcome the poor overlap between the…
Gaussian process regression has recently emerged as a powerful, system-agnostic tool for building global potential energy surfaces (PES) of polyatomic molecules. While the accuracy of GP models of PES increases with the number of potential…
Using our extension of the quark potential model to hybrid mesons that fits well to the available lattice results, we now calculate the masses, radii, wave functions at origin, leptonic and two photon decay widths, E1 and M1 radiative…