Related papers: What Can Quantum Information Theory Offer to Quant…
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 intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…
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,…
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…
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.…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
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 overarching goal of this thesis is to demonstrate that complementarity is at the heart of quantum information theory, that it allows us to make (some) sense of just what information "quantum information" refers to, and that it is useful…
Identifying which correlations among distant observers are possible within our current description of Nature, based on quantum mechanics, is a fundamental problem in Physics. Recently, information concepts have been proposed as the key…
The subject of quantum computing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarise not just quantum computing, but the whole subject of quantum information theory.…
We demonstrate that the concept of information offers a more complete description of complementarity than the traditional approach based on observables. We present the first experimental test of information complementarity for two-qubit…
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…
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…
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…
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…
In this paper we give a self contained introduction to the conceptional and mathematical foundations of quantum information theory. In the first part we introduce the basic notions like entanglement, channels, teleportation etc. and their…
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…
Many quantum chemical similarity measures have been derived and substantiated by applying concepts and quantities from information theory to the electron density. To justify the use of information theory, the electron density is usually…
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…