Related papers: Molecular Binding Energies from Partition Density …
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.…
Calculating an exact self energy for ab initio transport calculations relevant to ``Molecular Electronics'' can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport…
We give an explicit formula for the effective partition function of a harmonically bound particle minimally coupled to a photon field in the dipole approximation. The effective partition function is shown to be the Laplace transform of a…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
The intrinsic excitation energy of fission fragments is dynamically evaluated in terms of the time dependent pairing equations. These equations are corroborated with two conditions. One of them fixes the number of particles and the another…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
The ground-state energy and density of four low-energy conformations of the formic acid dimer were calculated via Partition Density Functional Theory (PDFT). The differences between isolated and PDFT monomer densities display similar…
The non-additive non-interacting kinetic energy is calculated exactly for fragments of H$_2$, Li$_2$, Be$_2$, C$_2$, N$_2$, F$_2$, and Na$_2$ within partition density-functional theory. The resulting fragments are uniquely determined and…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…
In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…