Related papers: Application of Correlated-Wavefunction and Density…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology and the earth sciences. Nevertheless,…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of…
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the…
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density functional approximations (DFAs) offer a good balance of…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Defect conformal field theories (dCFTs) have been attracting increased attention recently, mainly because they enable us to bridge the gap between idealistic, highly symmetric models of our world (such as the particle/string duality) and…