Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime.
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime.
复制标题
多体扩展全配置交互。
DOI：
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发表时间：
2018
影响因子：
5.5
通讯作者：
J. Gauss
中科院分区：
文献类型：
--
作者：
J. J. Eriksen;J. Gauss
在我们最近提出的多体扩展全组态相互作用（MBE-FCI）方法系列的第二部分中，我们引入了多行列式展开参考的概念。通过理论论证和数值验证，使用这类起始点的结果在一个集中的压缩的MBE分解的FCI能量，从而允许化学问题为主的强相关性的方法来解决。MBE-FCI的一般适用性和性能增强验证标准的应力测试，如在H2O，N2，C2，和线性H10链的键离解。此外，采用多行列式展开参考在加速高精度计算的好处进行了讨论，重点是在扩展的基组的计算。作为这后一种质量的MBE-FCI方法的说明，结果H2O和C2的基组范围从两倍到五倍的质量，展示了接近理想的并行缩放高达近25000个处理单元。
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical validations, the use of this class of starting points is shown to result in a focussed compression of the MBE decomposition of the FCI energy, thus allowing chemical problems dominated by strong correlation to be addressed by the method. The general applicability and performance enhancements of MBE-FCI are verified for standard stress tests such as the bond dissociations in H2O, N2, C2, and a linear H10 chain. Furthermore, the benefits of employing a multideterminantal expansion reference in accelerating calculations of high accuracy are discussed, with an emphasis on calculations in extended basis sets. As an illustration of this latter quality of the MBE-FCI method, results for H2O and C2 in basis sets ranging from double- to pentuple-ζ quality are presented, demonstrating near-ideal parallel scaling on up to almost 25000 processing units.
影响因子：
5.5
作者：
Cleland, Deidre;Booth, George H.;Alavi, Ali
通讯作者：
Alavi, Ali
影响因子：
4.4
作者：
Booth, George H.;Cleland, Deidre;Alavi, Ali
通讯作者：
Alavi, Ali