Liu Jie, Hu Wei, Yang Jinlong
Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
J Chem Phys. 2021 Feb 14;154(6):064101. doi: 10.1063/5.0032464.
We present a two-level iterative solver for linear response time-dependent density functional theory by combining two forms of the Casida equation in the Kohn-Sham orbital representation and in Hutter's formulation. This two-level iterative solver has been implemented with the plane wave pseudopotential method for excited-state simulations of molecular and low-dimensional solid materials. Numerical studies with the Davidson algorithm demonstrate that this two-level iterative solver yields excited-state properties for molecules (benzene CH and fullerene C) and low-dimensional semiconductors [two-dimensional molybdenum disulfide MoS monolayer and rutile titanium dioxide TiO(110) surface] with significantly reduced computational cost and storage requirement compared with standard iterative algorithms. We apply our approach to investigate the photoinduced charge separation of methanol molecules adsorption on the rutile TiO(110) surface from the exciton perspective and validate that the photogenerated hole can be captured by methanol molecules.
