相关论文: Hohenberg-Kohn theorem is valid
We comment on a recent article by H. L. Neal [Am. J. Phys. 66, 512 (1998)], in which an analytic expression for the Hohenberg-Kohn functional was derived for one-dimensional two-particle systems with the harmonic interaction. We argue that…
In this work a periodic crystal with point defects is described in the framework of linear response theory for broken symmetry states using correlation functions and Zwanzig-Mori equations. The main results are microscopic expressions for…
The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator…
The conventional decomposition of a vector field into longitudinal (potential) and transverse (vortex) components (Helmholtz's theorem) is claimed in [1] to be inapplicable to the time-dependent vector fields and, in particular, to the…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
It is demonstrated that the original reductio ad absurdum proof of the generalization of the Hohenberg-Kohn theorem for ensembles of fractionally occupied states for isolated many-electron Coulomb systems with Coulomb-type external…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The selection of basic variables in current-density functional theory and formal properties of the resulting formulations are critically examined. Focus is placed on the extent to which the Hohenberg--Kohn theorem, constrained-search…
The universal density functional $F$ of density-functional theory is a complicated and ill-behaved function of the density-in particular, $F$ is not differentiable, making many formal manipulations more complicated. Whilst $F$ has been well…
The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…
We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…
Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (1) neutral atoms and positively charged atomic ions…
A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is presented. It allows for an entirely geometrical description…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…