Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems |
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Authors: | Pino Ramiro Scuseria Gustavo E |
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Affiliation: | Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA. rpino@rice.edu |
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Abstract: | We present a method to self-consistently evaluate quasiparticle energies of periodic systems within the diagonal approximation for solving Dyson's equation. Our method is based on the Laplace transform of the second-order M?ller-Plesset perturbation (MP2) theory kernel in the atomic basis formulation. The overhead computational cost of evaluating the fully self-consistent diagonal correction over the MP2 band energy calculation is negligible. We present numerical benchmark results for the band structure of trans-polyacetylene and compare it with MP2 and other approaches. |
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