Electron Propagator Methods in Quantum Chemistry
Summary
Electron propagator methods, rooted in many‐body Green’s function theory, provide a rigorous framework for the calculation of one‐electron excitation energies such as ionisation potentials and electron affinities. By solving the Dyson equation, which links a reference non-interacting propagator to the fully correlated one via the self-energy operator, these approaches capture dynamic electron correlation effects beyond standard Hartree-Fock or density functional approximations. Algebraic diagrammatic construction (ADC) schemes and perturbative expansions offer systematic hierarchies of accuracy, balancing computational cost and precision. The resulting spectral functions yield not only energy levels but also information on state lifetimes and line shapes, making propagator methods an indispensable tool for interpreting photoelectron and related spectroscopies across molecular, materials and nanostructured systems. Recent algorithmic advances have focused on efficient implementations, scalable parallelisation and stochastic sampling strategies to extend the applicability of propagator theory to ever larger and more complex chemical systems.
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Electron Propagator Methods in Quantum Chemistry publication trend
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Technical terms
Electron propagator: A one‐electron Green’s function providing direct access to electron addition and removal energies in molecular systems.
Self-energy: The frequency‐dependent operator that encodes electron correlation corrections to the independent-particle picture within the Dyson equation.
Dyson equation: An integral equation relating the non-interacting Green’s function, self-energy and the full propagator to yield correlated quasiparticle energies.
Algebraic diagrammatic construction (ADC): A perturbative hierarchy for constructing approximations to the polarization propagator or one-particle Green’s function based on diagrammatic expansions.
Spectral function: The imaginary part of the propagator that describes the distribution of electronic states and their lifetimes in a given energy range.
References
- Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator. Journal of Chemical Theory and Computation (2023).
- Investigation of Ionization Potential in Quantum Dots Using the Stratified Stochastic Enumeration of Molecular Orbitals Method. Journal of Chemical Theory and Computation (2022).
- Theoretical Study of the Electronic Structure and Ionization Spectrum of γ-Pyrone. Russian Journal of Organic Chemistry (2023).
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