Related papers: Quantum information-based analysis of electron-def…
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,…
The chemical bond is a central organizing concept in chemistry, yet it is absent from the molecular Hamiltonian and no "bond operator" exists. Bonding is therefore not a primitive physical entity but a derived descriptor emerging from the…
We develop a non-equilibrium theory to describe weak Coulomb blockade effects in open quantum dots. Working within the bosonized description of electrons in the point contacts, we expose deficiencies in earlier applications of this method,…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
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…
We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set $\mathbb{B} = \{p, q, r\}$, to follow variations in the 3-D morphology of all bonds for the…
Consider a bipartite quantum system with at least one of its two components being itself a composite system. By tracing over part of one (or both) of these two subsystems it is possible to obtain a reduced (separable) state that exhibits…
Some of the most astonishing and prominent properties of Quantum Mechanics, such as entanglement and Bell nonlocality, have only been studied extensively in dedicated low-energy laboratory setups. The feasibility of these studies in the…
The edge state theory of a class of symmetric double-layer quantum Hall systems with interlayer electron tunneling reduces to the sum of a free field theory and a field theory of a chiral Bose field with a self-interaction of the…
Analyses of the three valence-quark bound-state problem in relativistic quantum field theory predict that the nucleon may be understood primarily as a Borromean bound-state, in which binding arises mainly from two separate effects. One…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
Obtaining full control over the internal and external quantum states of molecules is the central goal of ultracold chemistry and allows for the study of coherent molecular dynamics, collisions and tests of fundamental laws of physics. When…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…
Here, we leverage recent advances in information theory to develop a novel method to characterise the dominant character of the high-order dependencies of quantum systems. To this end, we introduce the Q-information: an…
The concept of correlation is central to all approaches that attempt the description of many-body effects in electronic systems. Multipartite correlation is a quantum information theoretical property that is attributed to quantum states…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
This thesis focuses on the experimental creation and detection of a variety of quantum correlations using nuclear magnetic resonance hardware. Quantum entanglement, being most common and counter-intuitive, is one of the main type considered…