Related papers: Range-separated meta-GGA functional designed for n…
An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse et…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale…
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…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to…
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.…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory (DFT); in particular, the generalized…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics. We compare many different approximations of the exchange…