Related papers: A local tensor that unifies kinetic energy density…
We address low-density two-dimensional circular quantum dots with spin-restricted Kohn-Sham density functional theory. By using an exchange-correlation functional that encodes the effects of the strongly-correlated regime (and that becomes…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
The non-interacting kinetic energy functional, $T_{KS}(\rho)$, plays a fundamental role in Density Functional Theory (DFT), but its explicit form remains unknown for arbitrary $N$-representable densities. Although it can, in principle, be…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new…
From the beginning of the subject, calculations of quantum vacuum energies or Casimir energies have been plagued with two types of divergences: The total energy, which may be thought of as some sort of regularization of the zero-point…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By…
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
The first order gradient correction to the Thomas-Fermi functional, proposed by Haq, Chattaraj and Deb (Chem. Phys. Lett. vol. 81, 8031, 1984) has been studied by evaluating both the total kinetic energy and the local kinetic energy…
The relativistic theory of gravitation has the considerable difficulties by description of the gravitational field energy. Pseudotensor t00 in the some cases cannot be interpreted as energy density of the gravitational field. In [1] the…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
Newly introduced equilibrium Wigner functions for particles with spin one-half are used in the semi-classical kinetic equations to study a possible relation between thermal vorticity and spin polarization. It is shown that in global…