GW-BSE Calculation of the Optical Response of Spin-polarized ...

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Many-body perturbation Theory(single-particle excitations)Approximations for G and W (Hybertsen and Louie, 1986):• Random phase approximation (RPA) for the dielectric function.• General plasmon-pole model for dynamical screening.
Include the Spin Degree ofFreedom in GWABy random-phase approximation, the static polarizability with spin degree offreedom (no spin-orbital interaction included) isSo we only need consider the diagonal term in spin space.Pσσ '=⎛ P⎜⎝ 0↑↑P0↓↓⎞⎟⎠The dielectric matrix has the form:And the bare Coulomb interaction is spin-blind:Therefore, the static dielectric function with the spin degree of freedom includedis given by:, and
Page 1 and 2: GW-BSE Calculation of the Optical R
Page 3 and 4: I. An Introduction of the GW+BSEMet
Page 5: Many-body Perturbation Theory(Singl
Page 9 and 10: Include the Spin Degree ofFreedom i
Page 11 and 12: Optical spectrum
Page 13 and 14: Graphene Nanoribbons (GNRs)Hongjie
Page 15 and 16: Quasiparticle Energies of ZGNRs12-Z
Page 17 and 18: Optical Absorption Spectra ofZGNRs
Page 19 and 20: Exciton E 112(8-ZGNR)Hole
Page 21 and 22: III. The Electronic Structure and O
Page 23 and 24: Review of Past ab initio StudiesThe
Page 25 and 26: GW Results• The d - d band gap is
Page 27 and 28: Optical Absorption without e-h• T
Page 29 and 30: Compare with Experiment• The posi
Page 31: AcknowledgeCollaborators:• Prof.

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