Related papers: Dielectric continuum methods for quantum chemistry
Studies on nanoscale materials merit careful development of an electrostatics model concerning discrete point charges within dielectrics. The discrete charge dielectric model treats three unique interaction types derived from an external…
We develop a numerical model that reproduces the thermal equilibrium and the spin transfer mechanisms in magnetic nanomaterials. We analyze the coherent two-particle spin exchange interaction and the electron-electron collisions. Our study…
An integral equation method is presented for the 1D steady-state Poisson-Nernst-Planck equations modeling ion transport through membrane channels. The differential equations are recast as integral equations using Green's 3rd identity…
We develop a consistent quantum description of surface plasmons interacting with quantum emitters and external electromagnetic field. Within the framework of macroscopic electrodynamics in dispersive and absorptive medium, we derive, in the…
Wereportonanewmultiscalemethodapproachforthestudyofsystemswith wide separation of short-range forces acting on short time scales and long-range forces acting on much slower scales. We consider the case of the Poisson-Boltzmann equation that…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
We build up a consistent theory of quantum electrodynamics in the presence of macroscopic polarizable media. We use the Huttner-Barnett model of a dispersive and absorbing dielectric medium and formulate the theory in terms of interacting…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
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…
We prove that for a combined system of classical and quantum particles, it is possible to write a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
We consider the nonlinear Poisson-Boltzmann equation in the context of electrostatic models for a biological macromolecule, embedded in a bounded domain containing a solution of an arbitrary number of ionic species which is not necessarily…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
A mobile Coulomb gas permeating a fixed background crystalline lattice of charged colloidal crystals is subject to an electrostatic-elastic coupling, which we study on the continuum level by introducing a minimal coupling between…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
The description of dispersion forces within the framework of macroscopic quantum electrodynamics in linear, dispersing, and absorbing media combines the benefits of approaches based on normal-mode techniques of standard quantum…
We study the classic problem of ion solvation within the continuum theory of Dipolar-Poisson models. In this approach an ion is treated as a point charge within a sea of point dipoles. Both the standard Dipolar-Poisson model as well as the…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…