Mengtao Sun obtained his Ph.D. in 2003 from the State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS). From 2003 to 2006, he worked as a postdoc at the Department of Chemical Physics, Lund University. Since 2006, as an Associate Professor, he has worked at the Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS. In 2016, he became a Full Professor in University of Science and Technology Beijing, China. His current research interests focus on one and two photon absorptions in organic molecules, two dimensional (2D) materials and plasmonics, as well as the exciton-plasmon coupling interaction for molecular spectroscopy and surface catalytic reaction.Xijiao Mu, Ph D graduated from University of Science and Technology Beijing in 2022. He is principal investigator in State Key Laboratory of Applied Organic Chemistry, Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu ProvinceCollege of Chemistry and Chemical Engineering, Lanzhou University.

• Chapter 1 Introduction.- Chapter 2 Theoretical basis of computational simulation.- Chapter 3 Calculation and analysis of electron transition spectra.- Chapter 4 Vibration spectrum calculation and analysis.- Chapter 5 Calculation of nonlinear optical properties.- Chapter 6 Calculation and analysis of molecular chiral spectra.- Chapter 7 First principles calculation of optical properties of solids.- Chapter 8. Application of electronic structure methods in optical calculation and analysis.