(2020) Guther, Kai-Simon; Alavi, Ali (Prof. Ph.D.)
New developments of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method for solution of the time-dependent Schrödinger equation are investigated and a systematically improvable algorithm to obtain spectral functions via the FCIQMC framework is presented. Further, the implementation of an explicitly correlated method within the conventional FCIQMC method and its application is discussed.
