Related papers: A first-principles-based correlation functional fo…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
We formulate an adiabatic connection for the exchange-correlation energy in terms of pairing matrix fluctuation. This connection opens new channels for density functional approximations based on pairing interactions. Even the simplest…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We show that radiation from complex and inherently random but correlated wave sources can be modelled efficiently by using an approach based on the Wigner distribution function. Our method exploits the connection between correlation…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
Understanding how to control changes in electronic structure and related dynamical renormalizations by external driving fields is the key for understanding ultrafast spectroscopy and applications in electronics. Here we focus on the…
We prove that certain nonlocal functionals defined on partitions made of measurable sets Gamma-converge to a local functional modeled on the perimeter in the sense of De Giorgi. Those nonlocal functionals involve generalized surface tension…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed.…
A relaxation-function theory for the dynamic spin susceptibility in the $t$--$J$ model is presented. By a sum-rule-conserving generalized mean-field approximation (GMFA), the two-spin correlation functions of arbitrary range, the staggered…
Mesoscopic theory for self-assembling systems near a planar confining surface is developed. Euler- Lagrange (EL) equations and the boundary conditions (BC) for the local volume fraction and the correlation function are derived from the DFT…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
Objective: In some situations that exist both scalar and functional data, called mixed and hybrid data, the hybrid PCA (HPCA) was introduced. Among the regression models for the hybrid data, we can count covariate-adjusted HPCA, the…