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Advances in Quantum Defect Embedding Theory

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PRE
AI
S
Siyuan Chen
V
Victor Yu
Y
Yu Jin
M
Marco Govoni
G
Giulia Galli *
DOI：10.1021/acs.jctc.5c00559delete
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摘要

摘要

En 中文
量子缺陷嵌入理论（QDET）是一种多体嵌入方法，旨在描述电子关联并在给定空间区域内局域化的凝聚系统，例如半导体和绝缘体中的自旋缺陷。尽管QDET方法在预测几种点缺陷的电子性质方面取得了成功，但该方法仍存在一些局限性。在本工作中，我们提出了对QDET形式体系的若干改进。我们推导了一种双计数修正，能够一致地处理屏蔽库仑相互作用对频率的依赖性，并说明了将未占据轨道纳入活性空间的影响。此外，我们提出了一种描述活性空间与环境之间杂化效应的方法，并比较了几种杂质求解器的结果，为提高方法的可靠性和适用性提供了进一步见解。我们展示了针对金刚石缺陷和分子量子比特的结果，包括与实验的详细比较。
Keyword:
Quantum defect embedding theory
many-body methods
electron correlation
point defects
impurity solvers

期刊

Journal of Chemical Theory and Computation 封面图
Journal of Chemical Theory and Computation
IF:
5.5
论文数:
1.1W
被引数:
5.4W

机构

A
Argonne National Laboratory
学者数:
1.1W
论文数: 9.2K
被引数: 3.8W
U
university of chicago
学者数:
4.5W
论文数: 3.7W
被引数: 80
U
University of Modena and Reggio Emilia
学者数:
1.0K
论文数: 421
被引数: 1.3W
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