Related papers: Van der Waals Density Functional for General Geome…

The paper deals with the analytical integration of interaction potentials between specific geometries such as disks, cylinders, rectangles, and rectangular prisms. Interaction potentials are modeled as inverse-power laws with respect to the…

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed…

The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…

Learning a distribution conditional on a set of discrete-valued features is a commonly encountered task. This becomes more challenging with a high-dimensional feature set when there is the possibility of interaction between the features. In…

The paper introduces the weighted convolution, a novel approach to the convolution for signals defined on regular grids (e.g., 2D images) through the application of an optimal density function to scale the contribution of neighbouring…

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…

We develop technique concerning statistical analyses of the large-scale structure of the universe in the presence of biasing in the structure formation. We formulate the diagrammatic method to calculate the correlation functions of the…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…

This paper presents a model of van der Waals forces in the framework of diffusion-convection equations. The model consists of a nonlinear and degenerated diffusion-convection equation, which furthermore can be considered as a model for slow…

Co lombeau's construction of generalized functions (in its special variant) is extended to a theory of generalized sections of vector bundles. As particular cases, generalized tensor analysis and exterior algebra are studied. A point value…

We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…

Van der Waals interactions between two neutral but polarizable systems at a separation $R$ much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular…

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…

The density of states for a particle moving in a random potential with a Gaussian correlator is calculated exactly using the functional integral technique. It is achieved by expressing the functional degrees of freedom in terms of the…

We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…

Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…

Discrete mixture models are one of the most successful approaches for density estimation. Under a Bayesian nonparametric framework, Dirichlet process location-scale mixture of Gaussian kernels is the golden standard, both having nice…