Related papers: Quantum Information reveals that orbital-wise corr…
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…
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…
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…
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…
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.…
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…
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 theory gives rise to a straightforward definition of the interaction of electrons $I_{p,q}$ in two orbitals $p$, $q$ for a given many-body wave function. A convenient way to calculate the von Neumann entropies needed is…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
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.…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
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…
The classical invariants of a Hamiltonian system are expected to be derivable from the respective quantum spectrum. In fact, semiclassical expressions relate periodic orbits with eigenfunctions and eigenenergies of classical chaotic…
Correspondence between classical periodic orbits and quantum shell structure is investigated for a reflection-asymmetric deformed oscillator model as a function of quadrupole and octupole deformation parameters. Periodic orbit theory…
Quantum particles and classical particles are described in a common setting of classical statistical physics. The property of a particle being "classical" or "quantum" ceases to be a basic conceptual difference. The dynamics differs,…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
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…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
The landscape of causal relations that can hold among a set of systems in quantum theory is richer than in classical physics. In particular, a pair of time-ordered systems can be related as cause and effect or as the effects of a common…