Related papers: From Entanglement to Bonds: Chemical Bonding Conce…
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…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein,…
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts such as entanglement and correlation into…
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 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…
Entanglement is nowadays considered as a key quantity for the understanding of correlations, transport properties, and phase transitions in composite quantum systems, and thus receives interest beyond the engineered applications in the…
Entanglement plays a central role in numerous fields of quantum science. However, as one departs from the typical "Alice versus Bob" setting into the world of indistinguishable fermions, it is not immediately clear how the concept of…
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…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
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,…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
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…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The quantum mechanics formalism introduced new revolutionary concepts challenging our everyday perceptions. Arguably, quantum entanglement, which explains correlations that cannot be reproduced classically, is the most notable of them.…
Quantum information is about the entanglement of states. To this starting point we add parameters whereby a single state becomes a non-vanishing section of a bundle. We consider through examples the possible entanglement patterns of…
Although the foundations of quantum and classical physics are much different, it is often difficult to pinpoint which features of a particular system are intrinsically "quantum". Perhapse, the most clear-cut distinction between "classical"…
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…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…