Related papers: A unified electrostatic and cavitation model for f…
This study presents a dynamic modeling approach for precipitation in electrolyte systems, focusing on the crystallization of an aromatic amine through continuous processes. A novel model, integrating equilibrium and crystallization…
We study quench dynamics and equilibration in one-dimensional quantum hydrodynamics, which provides effective descriptions of the density and velocity fields in gapless quantum gases. We show that the information content of the large time…
The Mixmaster solution to Einstein field equations was examined by C. Misner in an effort to better understand the dynamics of the early universe. We highlight the importance of the quantum version of this model for early universe. This…
This article shows a proof of concept regarding the feasibility of ab initio molecular simulation, wherein the wavefunctions and the positions of nuclei are simultaneously determined by the quantum algorithm, as is realized by the so-called…
We propose an experimental setup, feasible with present day technology, involving two highquality- factor cavities, one Ramsey zone and a two-level atom which interacts with them. The dynamics in the cavities is modeled by a dissipative…
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…
The lattice field theory approach to the statistical mechanics of a classical Coulomb gas [R. Coalson and A. Duncan, J. Chem. Phys. 97,5653(1992)] is generalized to include charged polymer chains. Saddle-point analysis is done on the…
We study a generalization of the well-known Dicke model, using two dissimilar atoms in the regime of ultrastrongly coupled cavity quantum electrodynamics. Our theory uses gauge invariant master equations, which yields consistent results in…
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is…
The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a…
Cavitation in soft elastomers and adhesives is often viewed as an elastic instability, commonly tied to the study of incompressible solids. It is the first step prior to fibrillation and ultimate failure in adhesives. Building on the work…
The Jaynes-Cummings model, with and without the rotating wave approximation, is expressed in the conjugate variable representation and solved numerically by wave packet propagation. Both cases are then cast into systems of two coupled…
We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
We consider a model for an incompressible visoelastic fluid. It consists of the Navier-Stokes equations involving an elastic term in the stress tensor and a transport equation for the evolution of the deformation gradient. The novel feature…
A continuous-time formulation of the Diffusion Monte Carlo method for lattice models is presented. In its simplest version, without the explicit use of trial wavefunctions for importance sampling, the method is an excellent tool for…
We design, analyze, and implement a new conservative Discontinuous Galerkin (DG) method for the simulation of solitary wave solutions to the generalized Korteweg-de Vries (KdV) Equation. The key feature of our method is the conservation, at…
In purely non-dissipative systems, Lagrangian and Hamiltonian reduction have proven to be powerful tools for deriving physical models with exact conservation laws. We have discovered a hint that an analogous reduction method exists also for…
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…
The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluster expansion (CDLCE) technique, and kinetic Monte Carlo…