Ruiyi Zhou, Yi Yao, Volker Blum, Xinguo Ren, Yosuke Kanai
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引用次数: 0
摘要
近年来，格林函数理论不仅在凝聚态物理领域，而且在量子化学领域成为一种强大的多体方法。我们利用以原子为中心的数字轨道基集，开发了一种新的全电子实现 BSE@GW 形式主义的方法（Liu, C. J. Chem. Phys. 2020, 152, 044105）。我们介绍了在扩展周期系统中实现这一形式主义的最新进展。我们讨论了它的数值实现以及与数值原子中心轨道、同一性解析形式主义的辅助基集和布里渊区采样有关的各种收敛测试。我们还列举了几个原理验证示例，与其他形式主义进行比较，说明新的全电子 BSE@GW 方法适用于扩展周期系统。
All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. J. Chem. Phys. 2020, 152, 044105). We present our recent developments in implementing this formalism for extended periodic systems. We discuss its numerical implementation and various convergence tests pertaining to numerical atom-centered orbitals, auxiliary basis sets for the resolution-of-identity formalism, and Brillouin zone sampling. Several proof-of-principle examples are presented to compare with other formalisms, illustrating the new all-electron BSE@GW method for extended periodic systems.
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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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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