Wang Yuchen, Mazziotti David A
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.
Phys Chem Chem Phys. 2024 Apr 17;26(15):11491-11497. doi: 10.1039/d4cp00391h.
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of H are computed from a variance-based contracted quantum eigensolver. We show how the CIs can be correctly described on quantum devices using wavefunctions generated by the anti-Hermitian contracted Schrödinger equation ansatz, which is a unitary transformation of wavefunctions that preserves the topography of CIs. A hybrid quantum-classical procedure is used to locate the seam of CIs. Additionally, we discuss the quantum implementation of the adiabatic to diabatic transformation and its relation to the geometric phase effect. Results on noisy intermediate-scale quantum devices showcase the potential of quantum computers in dealing with problems in nonadiabatic chemistry.
我们探索了量子设备上锥形交叉点（CIs）的模拟，为分子系统中非绝热量子动力学的潜在应用奠定基础。H的相交势能面由基于方差的压缩量子本征求解器计算得出。我们展示了如何使用由反厄米特压缩薛定谔方程假设生成的波函数在量子设备上正确描述CIs，这是一种波函数的酉变换，可保留CIs的形貌。采用混合量子 - 经典程序来定位CIs的接缝。此外，我们讨论了绝热到非绝热转变的量子实现及其与几何相位效应的关系。在有噪声的中尺度量子设备上的结果展示了量子计算机在处理非绝热化学问题方面的潜力。
