Multi-petaflop/s quantum and reactive molecular dynamics simulations

Momoji Kubo

Bradley P. Feuston

Shanmugam Jagan, S. B. G. Tilak Babu, S Nagakishore Bhavanam +1 more

The end of this work is to explore the implicit operation of amount computing ways to reactive molecular dynamics simulations. Enhancing the perfection and effectiveness of simulations in the process of understanding molecular relations and responses is possible because of computing's capacity to handle complex amount circumstances. With a thorough analysis of the current literature and ways, this study clarifies the possible uses of amount computing in reactive molecular dynamics simulations. It demonstrates how quantum computing may be used to break computationally demanding problems including determining response pathways, describing transition countries, and making extraordinarily accurate prognostications about response dynamics. Also, by examining the advantages and disadvantages of applying amount computing ways in this specific field, the study provides perceptivity into possible unborn directions for exploration and development.

Qiankun Gong, Qingmin Man, Ye Li +4 more

The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design, material synthesis. Due to the limited the capabilities of the noisy intermediate scale quantum (NISQ) devices, directly simulating the reaction dynamics and determining reaction pathway still remain a challenge. Here we develop the ab initio molecular dynamics based on quantum computing to simulate reaction dynamics by extending correlated sampling approach. And, we use this approach to calculate Hessian matrix and evaluate computation resources. We test the performance of our approach by simulating hydrogen exchange reaction and bimolecular nucleophilic substitution SN2 reaction. Our results suggest that it is reliable to characterize the molecular structure, property, and reactivity, which is another important expansion of the application of quantum computing

Anthony Gandon, Alberto Baiardi, Pauline J. Ollitrault +1 more

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.