Related papers: The New Resonating Valence Bond Method for Ab-Init…
We present a large-N variational approach to describe the magnetism of insulating doped semiconductors based on a disorder-generalization of the resonating-valence-bond theory for quantum antiferromagnets. This method captures all the…
We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
The chemical bond is one of the most powerful, yet controversial concepts in chemistry, explaining property trends in solids. Recently, a novel type of chemical bonding has been identified in several higher chalcogenides, characterized by a…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
A "super-atom" conceptual interface between chemistry and physics is proposed in order to assist in the search for higher TC superconductors. High-TC superconductivity HTSC is articulated as the entanglement of two disjoint electronic…
We developed the theory of elastic electron tunneling through a potential barrier driven by a strong high-frequency electromagnetic field. It is demonstrated that the driven barrier can be considered as a stationary two-barrier potential…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
We develop the first comprehensive approach to model associating fluids with small bond angles using Wertheim's perturbation theory. We show theoretically and through monte carlo simulations that as bond angle is varied various modes of…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
We introduce for SU(2) quantum spin systems the Valence Bond Entanglement Entropy as a counting of valence bond spin singlets shared by two subsystems. For a large class of antiferromagnetic systems, it can be calculated in all dimensions…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
Molecular electronic devices currently serve as a platform for studying a variety of physical phenomena only accessible at the nanometer scale. One such phenomenon is the highly correlated electronic state responsible for the Kondo effect,…
We present a new dimensional scaling transformation of the Schrodinger equation for the two electron bond. This yields, for the first time, a good description of the two electron bond via D-scaling. There also emerges, in the large-D limit,…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
The possibility of electron attachment to the valence $^{3}\Pi$ state of CO is examined using an {\it ab initio} bound-state multireference configuration interaction approach. The resulting resonance has $^{4}\Sigma^{-}$ symmetry; the…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…