Quantum computing in pharma: A multilayer embedding approach for near future applications
Quantum computing in pharma: A multilayer embedding approach for near future applications
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制药中的量子计算：用于近期应用的多层嵌入方法
DOI：
10.1002/jcc.26958
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发表时间：
2022
影响因子：
3
通讯作者：
P. Schopf
中科院分区：
文献类型：
--
作者：
Róbert Izsák;Christoph Riplinger;N. S. Blunt;B. Souza;Nicole Holzmann;O. Crawford;Joan Camps;F. Neese;P. Schopf
量子计算机是一种特殊用途的机器，预计在模拟强相关化学系统方面特别有用。量子计算机擅长以完全量子力学的方式处理活动空间内的适量轨道。我们在 Rigetti 的 Aspen-11 QPU 上提出了 (2,2) 活动空间中 F2 的量子相位估计计算。虽然这是一个充满希望的开始，但它也强调需要仔细选择量子计算机处理的轨道空间。在这项工作中，描述了一种自动选择这种活动空间的方案，并提出了使用量子相位估计（QPE）和变分量子本征求解器（VQE）算法获得的模拟结果，并与减法方法相结合，以实现对环境的准确描述。活性占据空间是从位于分子化学相关片段上的轨道中选择的，而相应的虚拟空间是根据微扰理论计算出的与占据空间的相互作用的大小来选择的。然后将该方案应用于与药物相关的两种化学系统：[Fe]氢化酶和光敏剂替莫泊芬。虽然目前适合量子计算处理的活动空间的大小不足以证明量子优势，但此处概述的过程适用于任何活动空间大小，包括那些超出经典计算范围的活动空间大小。
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a fully quantum mechanical manner. We present a quantum phase estimation calculation on F2 in a (2,2) active space on Rigetti's Aspen‐11 QPU. While this is a promising start, it also underlines the need for carefully selecting the orbital spaces treated by the quantum computer. In this work, a scheme for selecting such an active space automatically is described and simulated results obtained using both the quantum phase estimation (QPE) and variational quantum eigensolver (VQE) algorithms are presented and combined with a subtractive method to enable accurate description of the environment. The active occupied space is selected from orbitals localized on the chemically relevant fragment of the molecule, while the corresponding virtual space is chosen based on the magnitude of interactions with the occupied space calculated from perturbation theory. This protocol is then applied to two chemical systems of pharmaceutical relevance: the enzyme [Fe] hydrogenase and the photosenzitizer temoporfin. While the sizes of the active spaces currently amenable to a quantum computational treatment are not enough to demonstrate quantum advantage, the procedure outlined here is applicable to any active space size, including those that are outside the reach of classical computation.
影响因子：
16.6
作者：
Lee, Seunghoon;Lee, Joonho;Zhai, Huanchen;Tong, Yu;Dalzell, Alexander M.;Kumar, Ashutosh;Helms, Phillip;Gray, Johnnie;Cui, Zhi-Hao;Liu, Wenyuan;Kastoryano, Michael;Babbush, Ryan;Preskill, John;Reichman, David R.;Campbell, Earl T.;Valeev, Edward F.;Lin, Lin;Chan, Garnet Kin-Lic
通讯作者：
Chan, Garnet Kin-Lic