在当今经典计算机和未来量子计算机上可靠地评估细胞色素P450的电子结构
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
摘要：
对量子计算机如何用于化学模拟的准确评估，特别是其潜在的计算优势，为如何部署这些未来设备提供了重要的背景。为了可靠地进行这种评估，量子资源估计必须与经典模拟相结合，以回答相关的化学问题并定义经典模拟前沿。在这里，我们探索所需的量子和经典资源，以评估细胞色素P450酶（CYP）的电子结构，从而定义一个经典的量子优势边界。这是通过分析DMRG+ NEVPT 2的收敛性和耦合团簇单倍与非迭代三倍（CCSD（T））计算的自旋间隙的模型中的催化循环，表明多参考字符。对于相同的系统，计算使用量子化量子行走执行相位估计所需的量子资源。编译成表面代码提供运行时估计以直接与DMRG运行时进行比较并评估潜在的量子优势。经典和量子资源的估计表明，在足够大的规模来平衡动态和多组态电子相关的模拟的量子模型有可能是一个量子优势的问题，并强调了经典模拟和量子算法的发展之间的重要相互作用的化学模拟。
英文摘要：
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. In order to perform this assessment reliably, quantum resource estimates must be coupled with classical simulations attempting to answer relevant chemical questions and to define the classical simulation frontier. Herein, we explore the quantum and classical resources required to assess the electronic structure of cytochrome P450 enzymes (CYPs) and thus define a classical-quantum advantage boundary. This is accomplished by analyzing the convergence of DMRG+NEVPT2 and coupled cluster singles doubles with non-iterative triples (CCSD(T)) calculations for spin-gaps in models of the CYP catalytic cycle that indicate multireference character. The quantum resources required to perform phase estimation using qubitized quantum walks are calculated for the same systems. Compilation into the surface-code provides runtime estimates to compare directly to DMRG runtimes and to evaluate potential quantum advantage. Both classical and quantum resource estimates suggest that simulation of CYP models at scales large enough to balance dynamic and multiconfigurational electron correlation has the potential to be a quantum advantage problem and emphasizes the important interplay between classical simulations and quantum algorithms development for chemical simulation.
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