Related papers: Van der Waals density-functional theory study for …

Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we…

The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of…

Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…

Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…

We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…

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…

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

The intercalation of molecular species between the layers of van der Waals (vdW) crystals is a powerful approach to combine the remarkable physical properties of vdW materials with the chemical versatility of organic molecules. However, the…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…

A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…

Charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities and collective orders, have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding of CDW suppression mechanism, its…

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…

Using a simple mean-field density functional theory theory (DFT), we investigate the structure and phase behaviour of a model colloidal fluid composed of particles interacting via a pair potential which has a hard core of diameter $\sigma$,…