Related papers: T-shaped dimer of coronene
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…
We use the weak coupling renormalization group method to examine the interplay between charge-density-wave and s-wave superconducting orders in a quasi-one-dimensional model of electrons interacting with acoustic phonons. The relative…
We investigate the equation of states of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals…
The discovery of interaction-driven insulating and superconducting phases in moir\'e van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
Dimer models are well known as prototypes for locally constrained physics. They describe systems in which every site on a lattice must be attached to one dimer. Loop models are an extension of this idea, with the constraint that two dimers…
We find exact analytic expressions for the energies and wavefunctions of the charged and neutral excitations above the exact ground states (at rational filling per unit cell) of projected Coulomb Hamiltonians in twisted bilayer graphene.…
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of…
Scalar and vector interactions, with the scalar interaction coupled to a composite spin-1/2 system so as to cause a shift of its mass, are shown to obey a low-energy theorem which guarantees that the second order interaction due to z-graphs…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
We show that the performance and functionality of atom-chips can be transformed by using graphene-based van der Waals heterostructures to overcome present limitations on the lifetime of the trapped atom cloud and on its proximity to the…
In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…
We revisit $T\bar T$ deformations of $d=2$ theories with fermions with a view toward the quantization. As a simple illustration, we compute the deformed Dirac bracket for a Majorana doublet and confirm the known eigenvalue flows…
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…
The t-J model is studied using a novel and rigorous mapping of the Gutzwiller projected electrons, in terms of canonical electrons. The mapping has considerable similarity to the Dyson-Maleev transformation relating spin operators to…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
By the first principles calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La$_1$phenanthrene are obtained…
We present a channel-resolved interpretation of laser-driven Coulomb explosion of the HCl dimer from an ensemble of trajectories. Three dominant outcomes are identified: a minor three-body channel and two four-body channels (sequential and…
Recent experiments on twisted bilayer graphene (tBG) close to magic angle show that a small relative rotation in a van der Waals heterostructure greatly alters its electronic properties. We consider various scattering mechanisms and show…