Related papers: Cavity-free continuum solvation: implementation an…
The dynamics of surface waves traveling along the boundary of a liquid medium are changed by the presence of floating plates and membranes, contributing to a number of important phenomena in a wide range of applications. Mathematically, if…
In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system Hamiltonian. A reliable…
Plane Couette flow at Re=1200 (based on the channel half-height and half the velocity difference between the top and bottom plates) is investigated with a spatial domain designed to retain only two spanwise integral length scales. In this…
The multiscale complexity of modern problems in computational science and engineering can prohibit the use of traditional numerical methods in multi-dimensional simulations. Therefore, novel algorithms are required in these situations to…
In the present paper, multiscale systems of polynomial wavelets on an n-dimensional sphere are constructed. Scaling functions and wavelets are investigated,and their reproducing and localization properties and positive definiteness are…
Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the…
A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct from the conventional…
We study the global existence of classical solutions to volume-surface reaction-diffusion systems with control of mass. Such systems appear naturally from modeling evolution of concentrations or densities appearing both in a volume domain…
We consider the propagation of linear gravity waves on the free surface of steady, axisymmetric flows with purely azimuthal velocity. We propose a two-dimensional set of governing equations for surface waves valid in the deep-water limit.…
We present the application of the variational-wavelet analysis to the quasiclassical calculations of the solutions of Wigner/von Neumann/Moyal and related equations corresponding to the nonlinear (polynomial) dynamical problems. (Naive)…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong interaction with the electromagnetic field, to such an extent…
We propose finite-volume schemes for general continuity equations which preserve positivity and global bounds that arise from saturation effects in the mobility function. In the case of gradient flows, the schemes dissipate the free energy…
Using canonical quantisation, and eschewing the Schwinger-Keldysh path integral, we derive a version of the Worldline Quantum Field Theory (WQFT) formalism suitable for both scattering and bound configurations of the classical two-body…
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to the class of systems in their fit set (typically organic…
Classical finite mixture regression is useful for modeling the relationship between scalar predictors and scalar responses arising from subpopulations defined by the differing associations between those predictors and responses. Here we…
In a previous work the authors described a fast high-fidelity computer model for acoustic scattering from multi-layered elastic spheres. This work is now extended with a scaling strategy significantly mitigating the problem of overflow and…
As model problem we consider the prototype for flow and transport of a concentration in porous media in an interior domain and couple it with a diffusion process in the corresponding unbounded exterior domain. To solve the problem we…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…