Related papers: T-shaped dimer of coronene
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
The dynamical conductivity of interacting multiband electronic systems derived in Ref.[1] is shown to be consistent with the general form of the Ward identity. Using the semiphenomenological form of this conductivity formula, we have…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact…
The phases of A$_2$Mn$_8$O$_{16}$ hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational…
We use the truncated-unity functional renormalization group (TUFRG) to study many-body instabilities of correlated electrons in graphene doped near the van Hove singularity (VHS). The system is described by an extended Hubbard model…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
Motivated by recent experiments on correlated van der Waals materials, including twisted and rhombohedral graphene and twisted WSe$_2$, we perform an analytical and numerical study of the effects of strong on-site and short-range…
Various strong coupling theories of the one-component plasma have successfully predicted the thermodynamic and structural properties by separating the Coulomb potential into short- and long-ranged parts in {\itshape ad hoc} ways. Moreover,…
Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
By comparing with recently available experimental data from several groups, we critically discuss the manifestation of continuum many body interaction effects in twisted bilayer graphene (tBLG) with small twist angles and low carrier…
We review recent theoretical progress on the charge dynamics of doped carriers in high-temperature cuprate superconductors. Advances in this field have clarified that doped charges in cuprates exhibit remarkably rich collective behavior,…
We report quadruple configuration interaction calculations within the extended Pariser$-$Parr$-$Pople Hamiltonian on the excited states of aggregates of polyenes, crystalline acenes, and covalently linked dimers of acene molecules. We…
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…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Van der Waals heterostructures of atomically thin layers with rotational misalignments, such as twisted bilayer graphene, feature interesting structural moir\'e superlattices. Due to the quantum coupling between the twisted atomic layers,…