相关论文: Ab initio evaluation of complexation energies for …

We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results…

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…

We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically…

The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…

Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…

The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

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…

We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals…

Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…

The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not…

Excitons, trions, biexcitons, and exciton-trion complexes in two-dimensional transition metal dichalcogenide sheets of MoS$_2$, MoSe$_2$, MoTe$_2$, WS$_2$ and WSe$_2$ are studied by means of density functional theory and path integral Monte…

We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…

In this work we characterize an initial van der Waals adduct in the potential energy surface of reaction between cyanoacetylene HC3N and the cyano radical. The geometry of the CN-HC3N adduct has been optimized through calculations employing…

We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent''…

Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…

Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large degree of dynamic electron correlation, and, in some cases,…