Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method
Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method
复制标题
大规模二元相对论量子化学理论：无限阶Douglas-Kroll-Hess方法与局部酉变换格式和分而治之法的组合
DOI：
10.1002/qua.24758
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Junji Seino and Hiromi Nakai
中科院分区：
文献类型：
--
作者：
Daeheum Cho;Kyoung Chul Ko;Yasuhiro Ikabata;Kazufumi Wakayama;Takeshi Yoshikawa;Hiromi Nakai and Jin Yong Lee;Junji Seino and Hiromi Nakai
本文综述了大尺度双组分（2c）相对论量子化学理论。我们简要讨论了2c相对论理论中整体线性标度方案的理论、优点和扩展。该理论基于无限阶Douglas-Kroll-Hess方法，使用局域么正变换方案来产生2c相对论性哈密顿量，并使用分而治之的方法来实现Hartree-Fock和电子相关方法的线性标度。此外，还解释了大规模RQC的前景，使2c相对论计算中轻重元素的实际使用和处理接近非相对论方法。© 2014 Wiley Periodicals，Inc.
Large‐scale two‐component (2c) relativistic quantum‐chemical (RQC) theory is reviewed. We briefly discuss the theories, advantages, and extensibilities of an overall linear‐scaling scheme in 2c relativistic theory. The theory is based on the infinite‐order Douglas–Kroll–Hess method, with the local unitary transformation scheme to produce the 2c relativistic Hamiltonian, and the divide‐and‐conquer method to achieve linear‐scaling of Hartree–Fock and electron correlation methods. Furthermore, perspectives for large‐scale RQC are explained to bring the practical usage and treatment of light and heavy elements in 2c relativistic calculations close to those in non‐relativistic methods. © 2014 Wiley Periodicals, Inc.