Related papers: Four-component relativistic range-separated densit…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…
One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton…
Time dependent quantum systems are the subject of intense inquiry, in mathematics, science, and engineering, particularly at the atomic and molecular levels. In 1984, Runge and Gross introduced time dependent density functional theory…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
We study interaction corrections to the thermoelectric transport coefficient $\alpha$ and the thermopower $S$ in the two-dimensional disordered electron gas with long-range Coulomb interactions. To this end, we analyze the heat…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The present contribution reports the first systematic finite-nucleus calculations performed using the Energy Density Functional method and a non-empirical pairing functional derived from low-momentum interactions. As a first step, the…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
The dynamical response theory is used to obtain an analytical expression for the exchange energy of a quantum wire for arbitrary polarization and width. It reproduces the known form of exchange energy for 1D electron gas in the limit of…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
A simple lattice model of a solid electrolyte presented as a xy-slab geometry system of mobile cations on a background of energetic landscape of the host system and a compensating field of uniformly distributed anions is studied. The system…
We calculate the self-energy of one-dimensional electron band with the three-dimensional long range Coulomb interaction within the random phase approximation, paying particular attention to the contribution coming from the electron…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
We found analytical solution for the time evolution of localized electron density in a system of two coupled single-level quantum dots (QDs) connected with continuous spectrum states in the presence of Coulomb interaction. This solution…
The physics of non-local exchange interactions in graphene sheets is studied within a $\pi$-orbital tight-binding model using a Hartree-Fock approximation and Coulomb interactions modified at short distances by lattice effects and at large…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…