Related papers: Quantum information-based analysis of electron-def…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
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…
A number of conjugated molecules are designed with extremely long single C-C bonds beyond 2.0 \r{A}. Some of the investigated molecules are based on analogs to the recently discovered molecule by Kubo et al. These bonds are analyzed by a…
A systematic QED treatment of electron correlation is presented for ions along the lithium isoelectronic sequence. We start with the zeroth-order approximation that accounts for a part of the electron-electron interaction by a local model…
The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based algorithms. Utilizing computational chemistry methods, we…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
The "trilobite" type of molecule, predicted in 2000 and observed experimentally in 2015, arises when a Rydberg electron exerts a weak attractive force on a neutral ground state atom. Such molecules have bond lengths exceeding 100 nm. The…
The current contribution suggests the application of the effectively-unpaired-electron concept to describe stretching and breaking of chemical bonds quantitatively.
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…
Quantum coherence is a fundamental characteristic to distinguish quantum systems from their classical counterparts. Though quantum coherence persists in isolated non-interacting systems, interactions inevitably lead to decoherence, which is…
The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
Isolated atoms as well as molecules at equilibrium are presumed to be simple from the point of view of quantum computational complexity. Here we show that the process of chemical bond formation is accompanied by a marked increase in the…
Quantum coherence and quantum correlations lie in the center of quantum information science, since they both are considered as fundamental reasons for significant features of quantum mechanics different from classical mechanics. We present…
These are notes for lectures delivered at the NATO ASI on Dynamics in Leiden, The Netherlands, in July 1998. The quantum kinetic theory for noninteracting electrons in a disordered solid is introduced and discussed. We first use many-body…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…