Author/Authors :
Mochizuki، نويسنده , , Yuji and Koikegami، نويسنده , , Shigeru and Amari، نويسنده , , Shinji and Segawa، نويسنده , , Katsunori and Kitaura، نويسنده , , Kazuo and Nakano، نويسنده , , Tatsuya، نويسنده ,
Abstract :
We have developed a parallelized integral-direct solver for configuration interaction singles (CIS) in the Abinit-mp program, by accepting the recently proposed multilayer fragment molecular orbital (MLFMO) method. In the MLFMO–CIS scheme, the region of interest in photoactive issues can be treated with the environmental potential at the Hartree–Fock (HF) level. The parallel efficiency is observed to be reasonable for the formaldehyde hydration system. A realistic applicability of the method is demonstrated for the photoactive yellow protein (PYP) including 125 amino acid residues.
