相关论文: Connecting systems with short and long ranged inte…

We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…

A diagrammatic kinetic theory of density fluctuations in simple dense liquids at long times, described in the preceding paper, is applied to a high density Lennard-Jones liquid to calculate various equilibrium time correlation functions.…

In this work, we incorporate long-range electrostatic interactions in the form of the Coulomb model with fixed charges into the functional form of short-range machine-learning interatomic potentials (MLIPs), particularly in the Moment…

In a counter-ion only charged fluid, Coulomb coupling is quantified by a single dimensionless parameter. Yet, the theoretical treatment of moderately to strongly coupled charged fluids is a difficult task, central to the understanding of a…

In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…

A mesoscopic theory for water-in-salt electrolytes combining density functional and field-theoretic methods is developed in order to explain the unexpectedly large period of the oscillatory decay of the disjoining pressure observed in…

Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…

Coulomb drag experiments in which the inter-layer resistivity is measured are important as they provide information on the Coulomb interactions in bilayer systems. When the layer densities are low correlation effects become significant to…

Last years, there has been a renewed interest in the utilization of statistical field theory methods for the description of systems at equilibrium both in the vicinity and away from critical points, in particular in the field of liquid…

Using the integral transformation, the field-theoretical Hamiltonian of the statistical field theory of fluids is obtained, along with the microscopic expressions for the coefficients of the Hamiltonian. Applying this approach to the…

I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…

A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…

Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…

Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…

When a Coulombic fluid is confined between two parallel charged plates, an exact relation links the difference of ionic densities at contact with the plates, to the surface charges of these boundaries. It no longer applies when the…

We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and…

The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…

Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…

While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…