2 papers
cond-mat.mtrl-sci2018
Comparison of three methods to compute optical absorption spectra of organic molecules and solids
Ang Siong Tuan, Amrita Pal, Sergei Manzhos
We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional t…
cond-mat.mtrl-sci2018
Influence of the aggregate state on band structure and optical properties of C60 computed with different methods
Amrita Pal, Saeid Arabnejad, Koichi Yamashita +1
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initi…