Related papers: Quantum correlations in molecules: from quantum re…
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…
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…
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…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
Quantum information theory is built upon the realisation that quantum resources like coherence and entanglement can be exploited for novel or enhanced ways of transmitting and manipulating information, such as quantum cryptography,…
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…
Quantum entanglement of identical particles is essential in quantum information theory. Yet, its correct determination remains an open issue hindering the general understanding and exploitation of many-particle systems. Operator-based…
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…
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 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.…
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 correlation includes quantum entanglement and quantum discord. Both entanglement and discord have a common necessary condition--------quantum coherence or quantum superposition. In this paper, we attempt to give an alternative…
In this paper we present the novel qualities of entanglement of formation for general (so also infinite dimensional) quantum systems and we introduce the notion of coefficient of quantum correlations. Our presentation stems from rigorous…
Quantum information, a field in which great advances have been made in the past decades, now presents opportunities for chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical…
Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the…
We study emerging notions of quantum correlations in compound systems. Based on different definitions of quantumness in individual subsystems, we investigate how they extend to the joint description of a composite system. Especially, we…
The characterization of quantum correlations is crucial to the development of new quantum technologies and to understand how dramatically quantum theory departs from classical physics. Here we systematically study single- and multiparticle…
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"…
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 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…