Perspective: Simultaneous treatment of relativity, correlation, and QED

IF 16.8 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Wenjian Liu
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引用次数: 2

Abstract

Electronic structure calculations of many-electron systems should in principle treat relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high precision, so as to match experimental measurements as close as possible. While both relativistic and QED effects can readily be built into the many-electron Hamiltonian, electron correlation is more difficult to describe due to the exponential growth of the number of parameters in the wave function. Compared with the spin-free case, spin–orbit interaction results in the loss of spin symmetry and concomitant complex algebra, thereby rendering the treatment of electron correlation even more difficult. Possible solutions to these issues are highlighted here.

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Abstract Image

观点:同时处理相对性、相关性和QED
原则上,多电子系统的电子结构计算应同时高精度地处理相对论、相关和量子电动力学(QED)效应,以便尽可能地与实验测量结果相匹配。虽然相对论和QED效应都可以很容易地构建到多电子哈密顿量中,但由于波函数中参数数量的指数增长,电子相关性更难描述。与无自旋情况相比,自旋轨道相互作用导致自旋对称性和伴随复数代数的丧失,从而使电子相关的处理变得更加困难。这里强调了这些问题的可能解决方案。本文分类如下:
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来源期刊
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY
CiteScore
28.90
自引率
1.80%
发文量
52
审稿时长
6-12 weeks
期刊介绍: Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.
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