Related papers: The New Resonating Valence Bond Method for Ab-Init…
We analyze the properties of the exact solution obtained by us recently for the extended Hetiler-London model for chemical bonding which has an analytic form. The emphasis is put on defining two-particle entanglement correlation as the…
Resonating Valence Bond states are quantum spin liquids, having low energy spin-half (spinon) or spin-1 excitations. Although spins are `disordered', they posses subtle topological orders and some times chiral orders. RVB states are easily…
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…
Superconductivity in an uncompensated boron doped diamond, a very recent observation, is strikingly close to an earlier observation of Anderson-Mott insulator to metal transition, prompting us to suggest an electron correlation driven…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
The Resonating Valence Bond (RVB) theory for two-dimensional quantum antiferromagnets is shown to be the correct paradigm for large enough ``quantum frustration''. This scenario, proposed long time ago but never confirmed by microscopic…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…
The Hubbard model in the strong-coupling regime is studied by the Kondo-lattice theory. If no symmetry is broken at a sufficiently low temperature in sufficiently low dimensions, an electron liquid is stabilized by the Fock-type exchange…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
We investigate the entanglement properties of resonating-valence-bond states on two and higher dimensional lattices, which play a significant role in our understanding of various many-body systems. We show that these states are genuinely…
A model of localized electron wave packets (WPs) with variable position and width (floating and breathing) that are spin-coupled as per the valence-bond theory is presented. It produces accurate potential energy curves of LiH in the ground…
We introduce a variational state for one-dimensional two-orbital Hubbard models that intuitively explains the recent computational discovery of pairing in these systems when hole doped. Our Ansatz is an optimized linear superposition of…
We present an Atom-Pair Bond (APB) theory for the energy of a metallic bond based on the ideas of covalent bonding proposed by Pauling. An expression is derived which accurately predicts the signs of the heats of formation of binary alloys.…