Sparse tensor framework for implementation of general local correlation methods.
Sparse tensor framework for implementation of general local correlation methods.
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用于实现一般局部相关方法的稀疏张量框架。
DOI：
10.1063/1.4798940
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
F. Manby
中科院分区：
文献类型：
--
作者：
D. Kats;F. Manby
耦合簇方法为各种重要的化学性质提供了前所未有的精度，但计算成本随系统规模的急剧扩大使得广泛使用具有挑战性。基于绝缘体中电子相关效应的短程性质的局部近似有很大帮助，但比典型的对应物要复杂得多。在这项工作中，我们讨论了基于解释器和稀疏张量的底层表示的局部耦合聚类方法的自动化实现方案。我们通过实施非常广泛的基于单打和双打的耦合集群方案来证明该方法的有效性。
Coupled-cluster methods offer unprecedented accuracy for a wide range of chemically important properties, but the steep scaling of computational cost with system size makes widespread use challenging. Local approximations, building on the short-range nature of electron correlation effects in insulators, help a great deal, but are much more complicated than their canonical counterparts. In this work we discuss an automated implementation scheme for local coupled-cluster methods, based on an interpreter and an underlying representation of sparse tensors. We demonstrate the efficacy of the approach through implementation of a very wide range of singles-and-doubles-based coupled-cluster schemes.