Related papers: Efficient molecular density functional theory usin…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
This paper presents general relativistic numerical simulations of uniformly rotating polytropes. Equations are developed using MSQI coordinates, but taking a logarithm of the radial coordinate. The result is relatively simple elliptical…
The basic concepts of a generalized relativistic density functional approach to the equation of state of dense matter are presented. The model is an extension of relativistic mean-field models with density-dependent couplings. It includes…
We represent the free energy functional by a diagrammatic series with tensorial coefficients indexed by powers of length scale. For hard cores, we obtain Percus' exact functional in one dimension and the Kierlik-Rosinberg form of…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
A method is presented for finding anisotropic distribution functions for stellar systems with known, spherically symmetric, densities, which depends only on the two classical integrals of the energy and the magnitude of the angular…
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…
In this work, the local pressure of fluids confined inside nanoslit pores is predicted within the framework of the density functional theory. The Euler-Lagrange equation in the density functional theory of statistical mechanics is used to…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
The spatial resolution of extensive thermodynamic functions is discussed. A physical definition of the spatial resolution based on a spatial analogy of partial molar quantities is advocated, which is shown to be consistent with how…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
In this work, standard methods of the mixed thin-shell foramlism are refined using the framework of Colombeau's theory of generalized functions. To this end, systematic use is made of smooth generalized functions, in particular…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We generalize the compact group approach to conducting systems to give a self-consistent analytical solution to the problem of the effective quasistatic electrical conductivity of macroscopically homogeneous and isotropic dispersions of…
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…
The probability distribution function (PDF) of the mass surface density is an essential characteristic of the structure of molecular clouds or the interstellar medium in general. Observations of the PDF of molecular clouds indicate a…
We give an introductory account of the recent hyperdensity functional theory for the equilibrium statistical mechanics of soft matter systems [F. Samm\"uller et al., Phys. Rev. Lett. 133, 098201 (2024); 10.1103/PhysRevLett.133.098201].…