Related papers: Predicting C-H/$\pi$ interactions with nonlocal de…
We explore a cosmological model composed by a dark matter fluid interacting with a dark energy fluid. The interaction term has the non-linear lambda*(rho_m)^alpha * (rho_e)^beta form, where rho_m and rho_e are the energy densities of the…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
Incorporating social interactions is essential to an accurate modeling of epidemic spreading. This work proposes a novel local mean-field density functional theory model by using the sum-of-exponential approximation of convolution kernels…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
In the latest version of the QMC model, QMC$\pi$-III-T, the density functional is improved to include the tensor component quadratic in the spin-current and a pairing interaction derived in the QMC framework. Traditional pairing strengths…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
A different formulation of the effective interaction hyperspherical harmonics (EIHH) method, suitable for non-local potentials, is presented. The EIHH method for local interactions is first shortly reviewed to point out the problems of an…
Aromatic $\pi$-stacking interactions play an important role in both natural and artificial systems, influencing processes such as charge separation in photosynthesis and charge transport in organic semiconductors. Controlling the geometry…
Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions…
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…
Using a controlled analytic treatment, we derive a model that generically describes cooperative strong electron-phonon interaction (EPI) in one-band and two-band Jahn-Teller (JT) systems. The model involves a {\em next-nearest-neighbor}…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
We present a method to show that low-energy states of quantum many-body interacting systems in one spatial dimension are nonlocal. We assign a Bell inequality to the Hamiltonian of the system in a natural way and we efficiently find its…