Yao Qi, Raja Das, et al.
ISSTA 2009
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.
Yao Qi, Raja Das, et al.
ISSTA 2009
Victor Valls, Panagiotis Promponas, et al.
IEEE Communications Magazine
B.K. Boguraev, Mary S. Neff
HICSS 2000
Anupam Gupta, Viswanath Nagarajan, et al.
Operations Research