Related papers: The New Resonating Valence Bond Method for Ab-Init…
Recent proposals of measuring bipartite Renyi entropy experimentally involve techniques that hold exactly for non-interacting quantum particles. Here we consider the difference between such measurements and the actual Renyi entropy for…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…
We experimentally show that the N-H bond cleavage in pyrrole molecule following resonant electron attachment is allowed and controlled by the motion of the atoms which are not dissociating, namely of the carbon-attached hydrogen atoms. In…
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
We present a valence bond theory of the spin-S quantum Heisenberg model. For nonfrustracting, local exchange and dimension d > 1, it predicts a resonating ground state with bond amplitudes h(r) ~ (a^2+r^2)^(-p/2) and decay exponent p=d+1.…
Bosonic and fermionic Hubbard models on the checkerboard lattice are studied numerically for infinite on-site repulsion. At particle density n=1/4 and strong nearest-neighbor repulsion, insulating Valence Bond Crystals (VBC) of resonating…
We explain quantitatively, within the Gutzwiller-Resonating Valence Bond theory, the puzzling observation of tunneling conductivity between a metallic point and a cuprate high-$T_c$ superconductor which is markedly asymmetric between…
Superconductivity is a fascinating example of how "more is different". It is due to electrons binding into bosonic Cooper pairs, which exhibit coherent behavior across a macroscopic sample. Finding the mechanism responsible for this binding…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
The Hubbard model in $D$ dimensions, with the on-site repulsion $U$ and the transfer integral between nearest neighbors $-t/\sqrt{D}$, is studied on the basis of the Kondo-lattice theory. If $U/|t| \gg 1$, $|n - 1| \lesssim |t|/(DU)$, where…
In this Chapter we reexamine the concept of $\textit{covalency}$ and $\textit{ionicity}$ on example of the simplest molecules. First, starting from the exact expression for the two-particle wave function in the case of $H_2$ molecule within…
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
An attempt to shed light on the various belief/idea systems in high Tc superconductivity that are at present popular. This text is in first instance intended to serve both string theorists and junior condensed matter physicists who want to…
The effective Hamiltonian of strongly correlated electrons on a square lattice is replaced by a renormalised Hamiltonian and the factors that renormalise the kinetic energy of holes and the Heisenberg spin-spin coupling are calculated using…
Dynamical correlation functions for temperature T=0 are calculated for a Hubbard chain with infinite on-site repulsion. This chain contains three sites per unit cell and has a known resonating-valence-bond ground state for a filling of 2…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
A universal mechanism of superconductivity applicable to ``low temperature'' and ``high temperature'' superconductors is proposed in this paper. With this model of mechanism experimental facts of superconductors can be qualitatively…