Concept of orbital entanglement and correlation in quantum chemistry

Abstract

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 to a more comprehensive foundation for chemical bonding theory. Building on this promising development, our work provides a refined discussion of quantum information theoretical concepts by introducing the physical correlation and its separation into classical and quantum parts as distinctive quantifiers of electronic structure. In particular, we succeed in quantifying the entanglement. Intriguingly, our results for different molecules reveal that the total correlation between orbitals is mainly classical, raising questions about the general significance of entanglement in chemical bonding. Our work also shows that implementing the fundamental particle number superselection rule, so far not accounted for in quantum chemistry, removes a major part of correlation and entanglement previously seen. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated.

arXiv commentClose to published version

References in corpus (56)

• Quantum entanglement
• Separability Criterion for Density Matrices
• The density-matrix renormalization group in the age of matrix product states
• Separability of Mixed States: Necessary and Sufficient Conditions
• Entanglement Entropy and Quantum Field Theory
• Concentrating Partial Entanglement by Local Operations
• Area laws for the entanglement entropy - a review
• Entanglement in quantum critical phenomena
• Topological entanglement entropy
• Classical, quantum and total correlations
• Detecting topological order in a ground state wave function
• Quantifying Entanglement
• Scaling of Entanglement close to a Quantum Phase Transitions
• Entanglement Spectrum as a Generalization of Entanglement Entropy: Identification of Topological Order in Non-Abelian Fractional Quantum Hall Effect States
• Quantum Chemistry in the Age of Quantum Computing
• Entanglement in a simple quantum phase transition
• The Role of Relative Entropy in Quantum Information Theory
• Quantum Cryptography with Entangled Photons
• On the role of entanglement in quantum computational speed-up
• On the quantum, classical and total amount of correlations in a quantum state
• Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group
• Entanglement Measures under Symmetry
• Local versus non-local information in quantum information theory: formalism and phenomena
• The entanglement of indistinguishable particles shared between two parties
• Automated Selection of Active Orbital Spaces
• Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and β-carotene
• The density matrix renormalization group for ab initio quantum chemistry
• Tensor product methods and entanglement optimization for ab initio quantum chemistry
• Measuring orbital interaction using quantum information theory
• Quantum information analysis of electronic states at different molecular structures
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
• Robust encoding of a qubit in a molecule
• Entanglement in fermionic systems
• Fermionic mode entanglement in quantum information
• Orbital entanglement in bond-formation processes
• Experimental Implementaton of Dense Coding Using Nuclear Magnetic Resonance
• Orbital entanglement in quantum chemistry
• On the partial transpose of fermionic Gaussian states
• Entanglement constrained by superselection rules
• Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
• Fermionic orbital optimisation in tensor network states
• Reasonable fermionic quantum information theories require relativity
• Measuring Multi-Configurational Character by Orbital Entanglement
• The correlation theory of the chemical bond
• Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds
• A quantum informational approach for dissecting chemical reactions
• A Dynamic Systems Approach to Fermions and Their Relation to Spins
• Spectral properties of reduced fermionic density operators and parity superselection rule
• Relating correlation measures: the importance of the energy gap
• Analysis of Electron Correlation Effects in Strongly Correlated Systems (${\mathrm{N}}_2$ and ${\mathrm{N}}_2^{+}$) by applying DMRG and Quantum Information Theory
• Quantum Marginal Problem and its Physical Relevance
• Dissecting the Bond Formation Process of $d^{10}$-Metal-Ethene Complexes with Multireference Approaches
• Mode-entanglement of Gaussian fermionic states
• Teleporting quantum information encoded in fermionic modes
• Quantum information-based analysis of electron-deficient bonds
• Quantum teleportation of single-electron states

Cited by in corpus (46)

• Drug design on quantum computers
• Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
• Quantum correlations, entanglement spectrum and coherence of two-particle reduced density matrix in the Extended Hubbard Model
• Fermionic systems for quantum information people
• Orbital entanglement and correlation from pCCD-tailored Coupled Cluster wave functions
• Quantum correlations in molecules: from quantum resourcing to chemical bonding
• Quantum Information-Assisted Complete Active Space Optimization (QICAS)
• Two-orbital quantum discord in fermion systems
• Entanglement in highly symmetric multipartite quantum states
• Quantum Proton Effects from Density Matrix Renormalization Group Calculations
• The relationship between structure and excited-state properties in polyanilines from geminal-based methods
• Bootstrap Embedding on a Quantum Computer
• What Can Quantum Information Theory Offer to Quantum Chemistry?
• Quasilocal entanglement across the Mott-Hubbard transition
• Physical Entanglement Between Localized Orbitals
• Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
• Ultrafast preparation and strong-field ionization of an atomic Bell-like state
• Quantum Information Driven Ansatz (QIDA): shallow-depth empirical quantum circuits from Quantum Chemistry
• Quantum and classical contributions to entropy production in fermionic and bosonic Gaussian systems
• Quantum Information reveals that orbital-wise correlation is essentially classical in Natural Orbitals
• Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
• Fermionic one-body entanglement as a thermodynamic resource
• Classical and Quantum Orbital Correlations in the Molecular Electronic States
• Orbital and electronic entanglement in quantum teleportation schemes
• Vibrational Entanglement through the Lens of Quantum Information Measures
• System-bath entanglement of noninteracting fermionic impurities: Equilibrium, transient, and steady-state regimes
• Orbital Entanglement and The Double $d$-Shell Effect in Binary Transition Metal Molecules
• Entanglement of particles versus entanglement of fields: independent quantum resources
• Mode Entanglement in Fermionic and Bosonic Harmonium
• Bipartite representations and many-body entanglement of pure states of $N$ indistinguishable particles
• Homogeneous electron gas in arbitrary dimensions
• Compact Multi-Threshold Quantum Information Driven Ansatz For Strongly Interactive Lattice Spin Models
• Positivity and entanglement of polynomial Gaussian integral operators
• A Quantum Information Perspective on Many-Body Dispersive Forces
• Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer
• State Specific Measurement Protocols for the Variational Quantum Eigensolver
• Spin-free orbital entropy, mutual information, and correlation analysis
• Classifying fermionic states via many-body correlation measures
• Genuine multipartite entanglement from many-electron systems
• Spins extracted from fermionic states and their entanglement properties
• On the Ordering of Sites in the Density Matrix Renormalization Group using Quantum Mutual Information
• Correlation energy and quantum correlations in a solvable model
• Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals
• Quantum information theory on sparse wavefunctions and applications for Quantum Chemistry
• Analysis of quantum correlations within the ground state of a three level Lipkin model
• Quantum Correlations in Jahn-Teller Molecular Systems Simulated with Superconducting Circuits