使用变分量子本征求解器对电子跃迁进行量子计算。
Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver.
作者信息
Parrish Robert M, Hohenstein Edward G, McMahon Peter L, Martínez Todd J
机构信息
Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California, 94305, USA.
SLAC National Accelerator Laboratory, Menlo Park, California, 94025, USA.
出版信息
Phys Rev Lett. 2019 Jun 14;122(23):230401. doi: 10.1103/PhysRevLett.122.230401.
We develop an extension of the variational quantum eigensolver (VQE) algorithm-multistate contracted VQE (MC-VQE)-that allows for the efficient computation of the transition energies between the ground state and several low-lying excited states of a molecule, as well as the oscillator strengths associated with these transitions. We numerically simulate MC-VQE by computing the absorption spectrum of an ab initio exciton model of an 18-chromophore light-harvesting complex from purple photosynthetic bacteria.
我们开发了变分量子本征求解器（VQE）算法的一种扩展——多态收缩VQE（MC-VQE），它能够高效计算分子基态与几个低激发态之间的跃迁能量，以及与这些跃迁相关的振子强度。我们通过计算来自紫色光合细菌的18发色团光捕获复合物的从头算激子模型的吸收光谱，对MC-VQE进行了数值模拟。
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