New method for calculating the optical absorption spectrum for solids using the transcorrelated method

\textit{Ab initio} calculation of an accurate optical absorption spectrum for solids is a challenging problem, and various methods are proposed for this purpose, such as TDDFT using new functionals and GW+BSE. In this study, we propose a new method for calculating the optical spectra, using the transcorrelated (TC) method[1-6], which is one of the promising wave-function theories. In the TC method, the total wave function is approximated as the Jastrow-Slater-type wave function, and the many-body Hamiltonian is similarity-transformed by the Jastrow factor. Then we solve an SCF equation and optimize one-body orbitals in the Slater determinant with a relatively low computational cost.[6] For excited-state calculations, we use configuration interaction singles (CIS) for the TC method, and will present an optical absorption spectrum of LiF calculated with this method. [1] S. F. Boys and N. C. Handy, Proc. R. Soc. London Ser. A 309, 209 (1969). [2] S. Ten-no, Chem. Phys. Lett. 330, 169 (2000). [3] N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003). [4] R. Sakuma and S. Tsuneyuki, J. Phys. Soc. Jpn. 75, 103705 (2006). [5] H. Luo, J. Chem. Phys. 133, 154109 (2010). [6] M. Ochi, K. Sodeyama, R. Sakuma, and S. Tsuneyuki, J. Chem. Phys. 136, 094108 (2012).