相关论文: Convexity and translational invariance constraint …
Element- and site-specific resonant inelastic x-ray scattering spectroscopy (RIXS) is employed to investigate electron correlation effects in {$\rm NaV_2O_5$}. In contrast to single photon techniques, RIXS at the vanadium $L_3$ edge is able…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
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…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
Using an approach based on many body perturbation theory, the correlation energy $\cEco$ is expressed as an explicit functional of $\rho_1$, $v$, and $v_s$, where $\rho_1$ is the one-particle density matrix from the noninteracting, or…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
The exchange-correlation potential experienced by an electron in the free space adjacent to a solid surface or to a low-dimensional system defines the fundamental image states and is generally important in surface- and nano-science. Here we…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
There are numerous studies focusing on the convergence of the principal eigenvalue $\lambda(s)$ as $s\to+\infty$ corresponding to the elliptic eigenvalue problem \begin{align*}…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3…
We improve the Gagliardo-Nirenberg inequality \[ \|\varphi\|_{L^q(\mathbb{R}^n)} \le C \|\nabla\varphi\|_{L^r(\mathbb{R}^n)} \mathcal{L}^{-(\frac 1q - \frac{n-r}{rn})} (\|\nabla\varphi\|_{L^r(\mathbb{R}^n)}), \] $r=2$,…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…