Self-consistent Green’s function method with the second-order perturbative self-energy (GF2) outperforms its wavefunction counterpart MP2 on account of a qualitatively correct behavior in several difficult cases such as disappearance of the band gap and emergence of strong correlations. In this work we implement GF2 with periodic boundary conditions and apply it to realistic crystalline systems described by full quantum-chemical Hamiltonians. We also investigate a higher-level regimen for electronic correlations which require, at least locally, a non-perturbative approach.

Finite-temperature second-order Green’s function approach to electronic correlations in solids

254th National Meeting (2017)

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