Kjellgren Erik Rosendahl, Reinholdt Peter, Fitzpatrick Aaron, Talarico Walter N, Jensen Phillip W K, Sauer Stephan P A, Coriani Sonia, Knecht Stefan, Kongsted Jacob
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark.
Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland.
J Chem Phys. 2024 Mar 28;160(12). doi: 10.1063/5.0190594.
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-SCF, on quantum simulators and demonstrate that the computational stress on the quantum device is only slightly increased in terms of gate counts compared to regular VQE-SCF. On the other hand, no increase in shot noise was observed. We illustrate how PE-VQE-SCF may lead to the modeling of real chemical systems using a simulation of the reaction barrier of the Diels-Alder reaction between furan and ethene as an example.
我们结合可极化嵌入（PE）制定并实施了变分量子本征求解器自洽场（VQE-SCF）算法，从而将PE扩展到量子计算领域。我们在量子模拟器上测试了所得的算法PE-VQE-SCF，并证明与常规VQE-SCF相比，量子设备上的计算压力在门计数方面仅略有增加。另一方面，未观察到散粒噪声增加。我们以呋喃和乙烯之间狄尔斯-阿尔德反应的反应势垒模拟为例，说明PE-VQE-SCF如何能够实现对实际化学系统的建模。
