Many-body Green’s functions or just electron-propagator (EP) methods are among the most robust ab-initio methodologies capable of generating powerful computational tools for the description of the electronic structure of atoms and molecules. One of the most important advantages of the electron propagator methods is the direct calculation of observables without wavefunctions and balanced treatments of initial and final states. Propagators provide a direct path to calculate and interpret differences of energies, electronic properties and Dyson orbitals, with the advantage that the information which can be obtained is not limited to the ground state. Electron propagator methods have shown enormous success in providing practical means of calculating electron binding energies, Dyson orbitals, ground-state and excited state properties from first principles. The flexibility of the theory and mathematical concepts on which electron propagator methods are based produces propagators that have correct qualitative trends with arithmetic scaling factors as low as O(N3), as well as propagators with scaling factors of O(N5) capable of produce results of the same accuracy and quality as the ones produced by more computationally intensive ab-initio correlated methods. The results obtained by ab-initio electron propagator methods may be systematically improved by increasing the flexibility of self–energy approximations and by enlargement of basis sets. Electron propagator methods have successfully predicted electron binding energies and excitation energies of large varieties, sizes, and types of chemical systems, ranging from diatomic molecules to nucleotides, fullerenes, substituted porphyrins, and biologically relevant molecules. In this talk, the foundations, predictive capabilities, current developments and application in electron propagator methods will be examined and discussed.

Advances in electron propagator theory

2019 Fall National Meeting

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