Simulating quantum chemistry

Javier Argüello-Luengo, Alejandro González-Tudela, Tao Shi +2 more

Miroslav Urbánek, Wim Lavrijsen, Wibe Albert de Jong

Hinne Hettema

Dawei Lu, Nanyang Xu, Boruo Xu +5 more

Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.

Jincheng Zhang

Quantum chemistry simulations are essential for understanding molecular behavior and predicting material properties, yet they are often computationally demanding, limiting their applicability to complex systems and long simulation times. This paper explores the potential of quantum-enhanced wave function collapse (WFC) to accelerate the simulation process within quantum chemistry, offering a pathway to improved accuracy and reduced computational cost. The core mechanism involves a novel 'Quantum Tunneling Process' algorithm designed to expedite the collapse of quantum wave functions, thereby enabling more efficient simulations of complex molecular interactions. This work addresses the limitations of current methods and presents a promising approach to enhancing the capabilities of quantum chemistry.

Hinne Hettema