Related papers: Weak binding between two aromatic rings: feeling t…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
The highly-frustrated spin-1/2 quantum Heisenberg model with both nearest ($J_1$) and next-nearest ($J_2$) neighbor exchange interactions is revisited by using an extended variational space of projected wave functions that are optimized…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We study the coherent inelastic diffraction of very weakly bound two body clusters from a material transmission grating. We show that internal transitions of the clusters can lead to new separate peaks in the diffraction pattern whose…
Two-dimensional (2D) WS2 films were deposited on SiO2 wafers, and the related interfacial properties were investigated by high-resolution x-ray photoelectron spectroscopy (XPS) and first-principles calculations. Using the direct (indirect)…
A simple theory is proposed for the dispersive molecular binding of unusually high magnitude due to an enhanced polarizability. Two alternative ways have so far been considered in the literature leading to the polarizability enhancement:…
We study the dynamics of a lattice hard-core boson gas released from a domain wall initial state in the presence of two weak links (defects). When the two defects are separated by a finite distance, the resulting density profile exhibits…
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
We calculate the equation of state of a two-component Fermi gas with attractive short-range interspecies interactions using the fixed-node diffusion Monte Carlo method. The interaction strength is varied over a wide range by tuning the…
We report results of quantum Monte Carlo calculations of the ground state of dilute Fermi gases with attractive short range two-body interactions. The strength of the interaction is varied to study different pairing regimes which are…
We studied formation of charge density wave between valleys in a system with a double-well-like dispersive valence band relevant for the rhombohedral graphene trilayer. In a regime with 2 Fermi surfaces, electron- and hole-like: one of…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration…
We consider weakly bound diatomic molecules (dimers) formed in a two-component atomic Fermi gas with a large positive scattering length for the interspecies interaction. We develop a theoretical approach for calculating atom-dimer and…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
We present a quantum theory for the interaction of a two level emitter with surface plasmon polaritons confined in single-mode waveguide resonators. Based on the Green's function approach, we develop the conditions for the weak and strong…
We report results of both Diffusion Quantum Monte Carlo(DMC) method and Reptation Quantum Monte Carlo(RMC) method on the potential energy curve of the helium dimer. We show that it is possible to obtain a highly accurate description of the…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literature to be large relative to other contributions at van der…