Related papers: Efficient molecular density functional theory usin…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
We study smooth, global-in-time solutions of the relativistic Vlasov-Maxwell system that possess arbitrarily large charge densities and electric fields. In particular, we construct spherically symmetric solutions that describe a thin shell…
Spatial symmetries of the densities appearing in the nuclear Density Functional Theory are discussed. General forms of the local densities are derived by using methods of construction of isotropic tensor fields. The spherical and axial…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
In this pedagogically structured article, we describe a generalized harmonic formulation of the Einstein equations in spherical symmetry which is regular at the origin. The generalized harmonic approach has attracted significant attention…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
Matrix elements of spinor and principal series representations of the Lorentz group are studied in the basis of complex angular momentum (helicity basis). It is shown that matrix elements are expressed via hyperspherical functions…
The work develops further the theory of the following inversion problem, which plays the central role in the rapidly developing area of thermoacoustic tomography and has intimate connections with PDEs and integral geometry: {\it Reconstruct…
In this paper is discussed a class of static spherically symmetric solutions of the general relativistic elasticity equations. The main point of discussion is the comparison of two matter models given in terms of their stored energy…
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies the correct collinear limit for any kind of functionals,…
A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively…
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…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
We develop a finite-dimensional formulation of the recently introduced notion of ``timelike entanglement'', defined in terms of two-point functions between operators supported on different Cauchy slices. Using a local orthonormal operator…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
The Helmholtz equation arises in the study of electromagnetic radiation, optics, acoustics, etc. In spherical coordinates, its general solution can be written as a spherical harmonic series which satisfies the radiation condition at…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…
We are concerned with spherically symmetric solutions of the Euler equations for multidimensional compressible fluids, which are motivated by many important physical situations. Various evidences indicate that spherically symmetric…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…