Perspective: Explicitly correlated electronic structure theory for complex systems
Perspective: Explicitly correlated electronic structure theory for complex systems
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DOI：
10.1063/1.4976974
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发表时间：
2017-02-28
影响因子：
4.4
通讯作者：
Ten-no, Seiichiro
中科院分区：
文献类型：
--
作者：
Grueneis, Andreas;Hirata, So;Ten-no, Seiichiro
显式关联方法是从头算电子结构理论中最重要的突破之一，可以说是描述电子相关运动的最紧凑，准确和有效的方法。自1929年Hylleraas首次使用He原子的显式相关波函数以来，已经进行了许多尝试来解决构建适用于更大系统的实用显式相关方法所涉及的重大挑战。这些包括确定合适的数学形式的相关波函数和有效的评价多电子积分。1985年出现了R12理论，它采用了单位近似的分解，随后引入了新的相关因子和波函数，导致F12理论在21世纪初建立。近年来的快速进展显着扩展了显式相关理论的应用范围，为光系统和半导体等复杂系统的精确波函数处理提供了潜力。这种观点调查明确相关的电子结构理论，重点是最近的随机和确定性的方法，持有重大承诺的应用程序，包括固体的大型复杂系统。出版社：AIP Publishing
The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ans "atze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids. Published by AIP Publishing.