Related papers: Entanglement Measures for Single- and Multi-Refere…
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.…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
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…
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…
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…
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…
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…
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 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, and quantum correlation, are precious resources for quantum technologies implementation based on quantum information science, such as, for instance, quantum communication, quantum computing, and quantum interferometry.…
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…
Understanding electron correlation is crucial for developing new concepts in electronic structure theory, especially for strongly correlated electrons. We compare and apply two different approaches to quantify correlation contributions of…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
The verification and quantification of experimentally created entanglement by simple measurements, especially between distant particles, is an important basic task in quantum processing. When composite systems are subjected to local…
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…
Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those…
Multiparticle entanglement is a valuable resource for quantum technologies, including measurement based quantum computing, quantum secret sharing, and a variety of quantum sensing applications. The direct way to detect this resource is to…
We analyze a quantum measurement where the apparatus is initially in a mixed state. We show that the amount of information gained in a measurement is not equal to the amount of entanglement between the system and the apparatus, but is…
I give an overview of some of the most used measures of entanglement. To make the presentation self-contained, a number of concepts from quantum information theory are first explained. Then the structure of bipartite entanglement is studied…