Related papers: Quantum Entanglement in Carbon-Carbon, Carbon-Phos…
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 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.…
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…
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In…
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…
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…
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,…
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…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…
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…
In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation…
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…
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 quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of…
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…
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 hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is…
One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the…
In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. In the present work, we build on this key achievement with the ultimate goal of guiding the…