Related papers: Measuring orbital interaction using quantum inform…
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 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…
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…
Classical and quantum information theory are simply explained. To be more specific it is clarified why Shannon entropy is used as measure of classical information and after a brief review of quantum mechanics it is possible to demonstrate…
We introduce a well-defined and unbiased measure of the strength of correlations in quantum many-particle systems which is based on the relative von Neumann entropy computed from the density operator of correlated and uncorrelated states.…
We pedagogically present the information theory as originally established, explaining its essential ideas and paying attention to the expression employed to measure the amount of information. Also we discussed relationships between…
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.…
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…
Entropy measures quantify the amount of information and correlation present in a quantum system. In practice, when the quantum state is unknown and only copies thereof are available, one must resort to the estimation of such entropy…
Motivated by thermodynamic considerations, we analyse the variation of the quantum mutual information on a unitary orbit of a bipartite system's state, with and without global constraints such as energy conservation. We solve the full…
Observational entropy provides a general notion of quantum entropy that appropriately interpolates between Boltzmann's and Gibbs' entropies, and has recently been argued to provide a useful measure of out-of-equilibrium thermodynamic…
We introduce ways to measure information storage in quantum systems, using a recently introduced computation-theoretic model that accounts for measurement effects. The first, the quantum excess entropy, quantifies the shared information…
An analysis of quantum measurement is presented that relies on an information-theoretic description of quantum entanglement. In a consistent quantum information theory of entanglement, entropies (uncertainties) conditional on measurement…
Information-theoretic measures such as relative entropy and correlation are extremely useful when modeling or analyzing the interaction of probabilistic systems. We survey the quantum generalization of 5 such measures and point out some of…
Information plays an important role in our understanding of the physical world. We hence propose an entropic measure of information for any physical theory that admits systems, states and measurements. In the quantum and classical world,…
A new measure of information in quantum mechanics is proposed which takes into account that for quantum systems the only feature known before an experiment is performed are the probabilities for various events to occur. The sum of the…
Due to the absence of an external, classical time variable, the probabilistic predictions of covariant quantum theory are ambiguous when multiple measurements are considered. Here, we introduce an information theoretic framework to the…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital participates in the electron correlation and…
Unitarity provides mathematical and physical constraints on quantum information systems. e.g., in entanglement swapping, unitarity requires the same von Neumann entanglement entropy generation for either a particle interaction or an act of…