Related papers: Derivation of the Weizs\"acker Density Functional …

The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…

We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…

In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…

It is shown that the Hohenberg-Kohn lemma and theorem are direct consequences of the statement that the ground state energy (or free energy) of a system of interacting particles in an external field is a unique functional of the potential…

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…

The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with…

The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…

Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the…

An infinite sequence of potential well functions is considered. A trial wavefunction is used with the Schr$\ddot{\text{o}}$dinger equation to obtain an approximate ground state energy for each potential well function. We obtain an…

In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.

In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron…

A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…

In this paper we derive an expression for the dynamic electric polarizability of a particle bound by a double delta potential for frequencies below and above the absolute value of the particle's ground state energy. The derived expression…

It has been previously proven that the Kohn-Sham kinetic energy functional scales homogeneusly under generalized coordinate scaling, in a way that is obeyed by the von Weiz\"acker functional, but seems to be in contradiction with the…

We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT approach determines the total energy of the $N$-electron system…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…