Related papers: Wave-function inspired density functional applied …
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
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…
We investigate the role of correlations in the tetragonal and collapsed tetragonal phases of CaFe2As2 by performing charge self-consistent DFT+DMFT (density functional theory combined with dynamical mean-field theory) calculations. While…
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution (range separation) is a successful…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
We have investigated the electronic structure of fluorite Cu$_{2}$Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as with the non-local hybrid PBE0 and HSE approximations. Our results show…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
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…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…