Related papers: Range-separated meta-GGA functional designed for n…
Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
A long range corrected range separated hybrid functional is developed based on the density matrix expansion (DME) based semilocal exchange hole with Lee-Yang-Parr (LYP) correlation. An extensive study involving the proposed range separated…
In this paper, an exchange functional which is compatible with the non-local Rutgers-Chalmers correlation functional (vdW-DF) is presented. This functional, when employed with vdW-DF, demonstrates remarkable improvements on intermolecular…
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the…
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor…
We have explored the use of range separation as a possible avenue for further improvement on our revDSD minimally empirical double hybrid functionals. Such $\omega$DSD functionals encompass the XYG3 type of double hybrid (i.e., xDSD) as a…