Related papers: Cavity-free continuum solvation: implementation an…
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classical Poisson model or the Kohn-Sham density functional theory…
This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief…
A versatile and efficient variational approach is developed to solve in- and out-of-equilibrium problems of generic quantum spin-impurity systems. Employing the discrete symmetry hidden in spin-impurity models, we present a new canonical…
Simulating nonlinear partial differential equations (PDEs) such as the Navier--Stokes (NS) equations remains computationally intensive, especially when implicit time integration is used to capture multiscale flow dynamics. This work…
We show that continuous transform with the complex Morlet wavelet is easily performed if we replace the integration of the fast-oscillation function by the solution of the diffusion differential equations. The most important advantage of…
The propagation of surface plasmons on a quantum plasma half-space in the absence of any external confinement is investigated. By means of Quantum Hydrodynamic Model in the electrostatic limit it is found that the equilibrium density…
The vacuum Gowdy models provide much studied, non-trivial midi-superspace examples. Various technical issues within Loop Quantum Gravity can be studied in these models as well as one can hope to understand singularities and their resolution…
The deterministic many-interacting-worlds method proposed in 2014 showed potential among the numerous interpretation of quantum mechanics. The successful application of this method in harmonic oscillator has been promoted for a long time.…
The accurate representation of surface tension driven flows in multiphase systems is considered a challenging problem to resolve numerically. Although there have been extensive works in the past that have presented approaches to resolve…
We present a new exact renormalization approach for quantum lattice models leading to long-range interactions. The renormalization scheme is based on wavelets with an infinite support in such a way that the excitation spectrum at the fixed…
The interaction between shear driven turbulence and stratification is a key process in a wide array of geophysical flows with spatio-temporal scales that span many orders of magnitude. A quick numerical model prediction based on external…
We develop a volume penalization method for inhomogeneous Neumann boundary conditions, generalizing the flux-based volume penalization method for homogeneous Neumann boundary condition proposed by Kadoch et al. [J. Comput. Phys. 231 (2012)…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
In the general context of complex data processing, this paper reviews a recent practical approach to the continuous wavelet formalism on the sphere. This formalism notably yields a correspondence principle which relates wavelets on the…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Cavity quantum electrodynamics of multipartite systems is studied in depth, which consist of an arbitrary number of emitters in interaction with an arbitrary number of cavity modes. The governing model is obtained by taking the full…
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the…
Multifluid simulations of plasma sheaths are increasingly used to model a wide variety of problems in plasma physics ranging from global magnetospheric flows around celestial bodies to plasma-wall interactions in thrusters and fusion…