Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems.
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 Møller-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.
Pino
Ramiro
R
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA. rpino@rice.edu
Scuseria
Gustavo E
GE