量子计算的多尺度嵌入

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Leah P. Weisburn, Minsik Cho, Moritz Bensberg, Oinam Romesh Meitei, Markus Reiher and Troy Van Voorhis*, 
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引用次数: 0

摘要

我们提出了一种新的多尺度嵌入方案,将传统的QM/MM嵌入和自举嵌入(BE)联系起来,允许在有限量子器件上模拟大型化学系统。我们还提出了一种混合基BE方案,该方案便于使用内存资源有限的经典计算机在扩展系统上进行BE计算。基准数据表明,这两种策略的结合是获得大型现实系统相关能的稳健路径,以较低的计算成本方法将BE的准确性与感兴趣的化学和生物系统相结合。由于资源需求的灵活可调性和系统的片段构建,未来量子计算机实现的发展自然会为多尺度BE计算提供更高的精度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Multiscale Embedding for Quantum Computing

Multiscale Embedding for Quantum Computing

We present a novel multiscale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multiscale BE calculations.

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来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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