Related papers: Dielectric response with short-ranged electrostati…
The ongoing scientific interest in the properties and structure of electric double layers (EDLs) stems from their pivotal role in (super)capacitive energy storage, energy harvesting, and water treatment technologies. Classical density…
Microscopic control over polar molecules with tunable interactions would enable realization of novel quantum phenomena. Using an applied electric field gradient, we demonstrate layer-resolved state preparation and imaging of ultracold…
This paper reviews recent advances in the study of strongly interacting systems of dipolar molecules. Heteronuclear molecules feature large and tunable electric dipole moments, which give rise to long-range and anisotropic dipole-dipole…
In this paper, a review on dielectric mixtures and the importance of the numerical simulations of dielectric mixtures are presented. It stresses on the interfacial polarization observed in mixtures. It is shown that this polarization can…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
This review illustrates how Local Fermi Liquid (LFL) theories describe the strongly correlated and coherent low-energy dynamics of quantum dot devices. This approach consists in an effective elastic scattering theory, accounting exactly for…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
We provide a review of recently-develop dynamical mean-field theory (DMFT) approaches to the general problem of strongly correlated electronic systems with disorder. We first describe the standard DMFT approach, which is exact in the limit…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
We use a coarse-grained molecular dynamics model to study the electrophoretic behaviour of flexible polyelectrolyte chains. We first characterize the static properties of the model with respect to the chain length, the polyelectrolyte…
An approximate method to calculate dielectric response and relaxation functions for water saturated sedimentary rocks is tested for realistic threedimensional pore space images. The test is performed by comparing the prediction from the…
Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk liquid. While useful for a wide variety of applications,…
We examine the thermal fluctuations of the local electric field $E_k^{\rm loc}$ and the dipole moment $\mu_k$ in liquid water at $T=298$ K between metal walls in electric field applied in the perpendicular direction. We use analytic theory…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
The solvated electron represents an elementary quantum system in a liquid environment. Electrons solvated in water have raised strong interest because of their prototypical properties, their role in radiation chemistry, and their relevance…