Related papers: The direct correlation function of a crystalline s…
Using a dynamical density functional theory we analyze the density profile of a colloidal liquid near a wall under shear flow. Due to the symmetries of the system considered, the naive application of dynamical density functional theory does…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
Density functional theory has made great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that density functional theory could shed light on phase transitions and entanglement at…
We derive and analyze the dynamic equations for polar liquid crystals in two spatial dimensions in the framework of classical dynamical density functional theory (DDFT). Translational density variations, polarization, and quadrupolar order…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
In nematic liquid crystals light is strongly scattered from director fluctuations. We are interested in the limit where the incoming light wave is scattered many times. Then, the light transport can be described by a diffusion equation for…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Our recent study elucidate that information of density of states in configuration space (CDOS) for non-interacting system, characterized by spatial constraint on the system, plays essential role to determine thermodynamically equilibrium…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
Condensates of active particles such as cells form almost-crystalline lattices which play a central role in many biological systems. Typically, their properties have been determined merely by analogy to the rather trivial one-dimensional…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
This paper summarizes the properties of strongly correlating liquids, i.e., liquids with strong correlations between virial and potential energy equilibrium fluctuations at constant volume. We proceed to focus on the experimental…
We self-consistently derive a formalism that couples a Phase Field Crystal (PFC) density field to thermal transport. It yields a theory for non-uniform transient temperature and density evolution, and includes local latent heat release…
The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…