Related papers: Electronic zero-point oscillations in the strong-i…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
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…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
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…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
The response part of the exchange-correlation potential of Kohn-Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the…
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response…
We study the $D$-dimensional high-density correlation energy $\Ec$ of the singlet ground state of two electrons confined by a harmonic potential with Coulombic repulsion. We allow the harmonic potential to be anisotropic, and examine the…
We prove by means of a renormalization group method that in weakly interacting many-electron systems at half-filling on a periodic hyper-cubic lattice, the free energy density uniformly converges to an analytic function of the coupling…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
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…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…