Related papers: Linear Response Properties of Solvated Systems: A …
Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a KMC model for a surface to a finite difference model for bulk diffusion in a continuous…
Motivated by the viewpoint of integrable systems, we study commuting flows of 2-component quasilinear equations, reducing to investigate the solutions of the wave equation with non-constant speed. In this paper, we apply the reduction…
We consider implementational aspects of the mixed finite element method for a special class of nonlinear problems. We establish the equivalence of the hybridized formulation of the mixed finite element method to a nonconforming finite…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
The problems of high linear conductivity in an electric field, as well as nonlinear conductivity, are considered for plasma-like systems. First, we recall several observations of nonlinear fast charge transport in dusty plasma, molecular…
Linear spectra of molecular polaritons formed by $N$ molecules coupled to a microcavity photon mode are usually well described by classical linear optics, raising the question of where the expected nonlinear effects in these strongly…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
High-dimensional fractional reaction-diffusion equations have numerous applications in the fields of biology, chemistry, and physics, and exhibit a range of rich phenomena. While classical algorithms have an exponential complexity in the…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
The linear electromagnetic response of a uniform electron gas to a longitudinal electric field is determined, within the self-consistent-field theory, by the linear polarizability and the Lindhard dielectric function. Using the same…
We consider systems of nonlinear magnetostatics and quasistatics that typically arise in the modeling and simulation of electric machines. The nonlinear problems, eventually obtained after time discretization, are usually solved by…
We present a simple scheme to evaluate linear response functions including quantum fluctuation corrections on top of the Gutzwiller approximation. The method is derived for a generic multi-band lattice Hamiltonian without any assumption…
Numerical modelling of several coupled passive linear dynamical systems (LDS) is considered. Since such component systems may arise from partial differential equations, transfer function descriptions, lumped systems, measurement data, etc.,…
We use the feedback loop of McKeon \& Sharma (2010), where the nonlinear term in the Navier-Stokes equations is treated as an intrinsic forcing of the linear resolvent operator, to educe the structure of fluctuations in the range of scales…
In this work, we present a computational formulation based on continuum mechanics to study the interaction of fluid membranes embedded with semiflexible filaments. This is motivated by systems in membrane biology, such as cytoskeletal…
We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurately approximated by linear combinations of solutions to…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and…