Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study
Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study
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DOI：
10.1002/qua.25176
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发表时间：
2015-07
影响因子：
2.2
通讯作者：
L. Veis;Jakub Vivsvn'ak;Hiroaki Nishizawa;H. Nakai;Jivr'i Pittner
中科院分区：
文献类型：
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作者：
L. Veis;Jakub Vivsvn'ak;Hiroaki Nishizawa;H. Nakai;Jivr'i Pittner
我们提出了一种有效的超born - oppenheimer分子能量计算的量子算法。我们的方法将量子全组态相互作用方法与核轨道加分子轨道方法相结合。给出了算法的细节，并通过经典仿真验证了算法的性能。以氢分子的两种同位素体（H2、HT）为代表，模拟了最低无旋转振动跃迁能的计算。©2016 Wiley期刊公司
We present an efficient quantum algorithm for beyond-Born–Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital method. We give the details of the algorithm and demonstrate its performance by classical simulations. Two isotopomers of the hydrogen molecule (H2, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated. © 2016 Wiley Periodicals, Inc.