Related papers: Virial Relations in Density Embedding
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
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…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
Nanoscale solid-solid contacts define a wealth of material behaviours from the electrical and thermal conductivity in modern electronic devices to friction and losses in micro- and nanoelectromechanical systems. For modern ultra-high…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
We evaluate analytically some ground state properties of two-dimensional harmonically confined Fermi vapors with isotropy and for an arbitrary number of closed shells. We first derive a differential form of the virial theorem and an…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
The virial theorem is considered for a system of randomly moving particles that are tightly bound to each other by the gravitational and electromagnetic fields, acceleration field and pressure field. The kinetic energy of the particles of…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A microscopic framework of nuclear energy density functionals is reviewed, which establishes a direct relation between low-energy QCD and nuclear structure, synthesizing effective field theory methods and principles of density functional…
Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We point out a central defect…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…