Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies.

In this work a new direct (noniterative) algorithm to solve the time-dependent density-functional theory equations for molecular photoionization has been proposed and implemented, using a multicentric basis set expansion of B-spline functions and complete exploiting of the molecular point-group symmetry. The method has been applied to study the photoionization dynamics of CS2 and C6H6: the results confirmed the expectation of large screening effects in CS2. For C6H6 the screening effects have been found to play a minor role than in CS2, however, also in this case the quality of the final results is definitely improved. The method has proven suitable to study with confidence molecules of medium size, and there is still room for further improvement working on more elaborate treatment of the exchange-correlation functional.