Related papers: Combined Semilocal Exchange Potential with Dynamic…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
A still open issue in many-body theory is the asymptotic behavior of the exchange-correlation energy and potential in the vacuum region of a metal surface. Here we report a numerical study of the position-dependent exchange-correlation…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
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…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
We present a combined density functional theory (DFT), one-step model of photoemission, and soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the electronic structure of the quaternary borocarbide superconductor…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
We extend a recently introduced semiclassical approach to calculating the influence of local lattice fluctuations on electronic properties of metals and metallic molecular crystals. The effective action of electrons in degenerate orbital…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…