相关论文: Free-energy functional of the Debye-H\"uckel model…

An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…

We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…

We summarize several semi-phenomenological approaches to estimate the internal energy of one-component-plasma (OCP) in two (2D) and three (3D) dimensions. Particular attention is given to a hybrid approach, which reproduces the…

The linearized Debye-H\"uckel theory for liquid state is shown to provide thermodynamically consistent virial and energy routes for any potential and for any dimensionality. The importance of this result for bounded potentials is discussed.

Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…

Electric-field-driven electrolyte transport through nanoporous membranes is important for applications including osmotic power generation, sensing and iontronics. We derive an analytical equation in the Debye--H\"uckel regime and a…

Free energy functionals of Ginzburg-Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn-Hilliard and Swift-Hohenberg equations. Despite the wide use of such models, the assumptions embodied in the…

We study the equilibrium statistical mechanics of classical two-dimensional Coulomb systems living on a pseudosphere (an infinite surface of constant negative curvature). The Coulomb potential created by one point charge exists and goes to…

Thermodynamics of two-dimensional Yukawa (screened Coulomb or Debye-H\"uckel) systems is studied systematically using molecular dynamics (MD) simulations. Simulations cover very broad parameter range spanning from weakly coupled gaseous…

Hot, dense plasmas exhibit screened Coulomb interactions, resulting from the collective effects of correlated many-particle interactions. In the lowest particle correlation order (pair-wise correlations), the interaction between charged…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

We present a simple density functional theory for the solid phases of systems of particles interacting via soft-core potentials. In particular, we apply the theory to particles interacting via repulsive point Yukawa and Gaussian pair…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

Accurate "first-principle" expressions for the excess free energy $F_{ex}$ and internal energy $U_{ex}$ of the classical one-component plasma (OCP) are obtained. We use the Hubbard-Schofield transformation that maps the OCP Hamiltonian onto…

A free-energy functional for a crystal proposed by Singh and Singh (Europhys. Lett. {\bf {88}}, 16005 (2009)) and which contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to…

In this thesis, the electrostatic interaction between two chemically identical colloids, both carrying constant surface potential is studied in the limit of short inter-particle separation at the interface of two immiscible fluids. Using an…

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for…