Recent Progress in a Calculation Method of Quasiparticle Spectra
Photoelectron spectra represent the total energy difference between the N-electron system and the (N±1)-electron system, which give the basic idea of the quasiparticle (QP) energies.
Very recently, we found that the rigorous formulation involving the QP energies, the QP wave functions, and the QP equation can be applied not only to the N-electron ground state but also to any M-electron excited eigenstate [1]. Focusing on this topic, I will explain our recent achievement of the self-consistent GWΓ calculation [2], the GW without Bethe-Salpeter equation method for photoabsorption spectra [3], and the TDGW method for excited state dynamics simulations [4]. These calculations were carried out by using the all-electron mixed basis approach (program name TOMBO), which uses both numerical atomic orbitals and plane waves [5].
[2] R. Kuwahara, Y. Noguchi, and K. Ohno, Phys. Rev. B 94, 121116(R) (2016).
[3] T. Isobe, R. Kuwahara, and K. Ohno, to be submitted.
[4] T. N. Pham, S. Ono, and K. Ohno, J. Chem. Phys. 144, 144309 (2016).
[5] S. Ono, Y. Noguchi, R. Sahara, Y. Kawazoe, and K. Ohno, Comp. Phys. Comm 189, 20 (2015).