Publications by authors named "Yoritaka Furukawa"
In this study, we have calculated single-electron energy spectra via the Green's function based on the coupled-cluster singles and doubles (GFCCSD) method for isolated atoms from H to Ne. In order to check the accuracy of the GFCCSD method, we compared the results with the exact ones calculated from the full-configuration interaction. Consequently, we have found that the GFCCSD method reproduces not only the correct quasiparticle peaks but also satellite ones by comparing the exact spectra with the 6-31G basis set.
View Article and Find Full Text PDFWe demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the procedure of a self-consistent SFT calculation in detail and perform the calculations for isolated 3d transition metal atoms from V to Cu as a preliminary study. We compare the one-particle Green's functions obtained in this way and those obtained from the coupled-cluster singles and doubles method.
View Article and Find Full Text PDFArticle Synopsis
- The GFCCSD method is a powerful technique for accurately determining electronic band structures and total energies in various systems, outperforming many other theoretical methods.
- Calculations of single-electron energy spectra for systems like the one-dimensional LiH, C, and Be chains show that the bandgap narrows due to correlation effects, and GFCCSD can capture both quasiparticle and satellite peaks in the band structures.
- The study demonstrates that by limiting the active space in calculations, significant computational savings can be achieved while still producing results that align closely with full-band calculations.