Indranil R. Bardhan, Sugato Bagchi, et al.
JMIS
We introduce a novel computational framework for excited-state molecular quantum dynamics simulations driven by quantum-computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method for simulating the nuclear dynamics and calculates the required excited-state transition properties with different flavors of the quantum subspace expansion and quantum equation-of-motion algorithms. We apply our method to simulate the collision reaction between a hydrogen atom and a hydrogen molecule. For this system, we critically compare the accuracy and efficiency of different quantum subspace expansion and equation-of-motion algorithms and show that only methods that can capture both weak and strong electron correlation effects can properly describe the nonadiabatic effects that tune the reactive event.
Indranil R. Bardhan, Sugato Bagchi, et al.
JMIS
A. Gupta, R. Gross, et al.
SPIE Advances in Semiconductors and Superconductors 1990
Robert G. Farrell, Catalina M. Danis, et al.
RecSys 2012
Ruixiong Tian, Zhe Xiang, et al.
Qinghua Daxue Xuebao/Journal of Tsinghua University