Related papers: Classical and Quantum Orbital Correlations in the …
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…
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…
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,…
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…
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…
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"…
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,…
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…
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…
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…
Consider a bipartite quantum system with at least one of its two components being itself a composite system. By tracing over part of one (or both) of these two subsystems it is possible to obtain a reduced (separable) state that exhibits…
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…
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…
An operational probabilistic theory where all systems are classical, and all pure states of composite systems are entangled, is constructed. The theory is endowed with a rule for composing an arbitrary number of systems, and with a…
A quantum algorithm succeeds not because the superposition principle allows 'the computation of all values of a function at once' via 'quantum parallelism,' but rather because the structure of a quantum state space allows new sorts of…
This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate…
It is well known that many operations in quantum information processing depend largely on a special kind of quantum correlation, that is, entanglement. However, there are also quantum tasks that display the quantum advantage without…
Quantum mechanics of composite systems, gives rise to certain special states called entangled states. A physical system, that is in an entangled state displays an intricate correlation between its subsystems. There are also some composite…
Various topics concerning the entanglement of composite quantum systems are considered with particular emphasis concerning the strict relations of such a problem with the one of attributing objective properties to the constituents. Most of…