Related papers: Van der Waals Density Functional for General Geome…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here we formulate an approach to the Kern-Frenkel model via classical density functional theory to describe the positionally and…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
Second-order characteristics including covariance and spectral density functions are fundamentally important for both statistical applications and theoretical analysis in functional time series. In the high-dimensional setting where the…
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the…
We consider low energy threshold reactive collisions of particles interacting via a van der Waals potential at long range in the presence of external confinement and give analytic formulas for the confinement modified scattering in such…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
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…
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory (DFT); in particular, the generalized…
We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem,…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
We investigate liquid layers adsorbed at spherical and corrugated cylindrical substrates. The effective Hamiltonians for the liquid-gas interfaces fluctuating in the presence of such curved substrates are derived via the mean-field density…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
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…
The advent of graphene and other two-dimensional van der Waals materials, with their unique electrical, optical, and thermal properties, has resulted in tremendous progress for fundamental science. Recent developments suggest that taking…
Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects,…