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Coupled-cluster response theory: Parallel algorithms and novel applications.

机译：耦合集群响应理论：并行算法和新颖应用。

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The parallel implementation of coupled-cluster response theory within NWChem and its subsequent application to novel chemical problems is reported. Linear-response dipole polarizabilities of polyacenes, the 60-carbon buckyball, and larger water clusters were computed with coupled-cluster singles and doubles (CCSD) and compared to density-functional results. The complete treatment of coupled-cluster response theory including up to triples (CCSDT) was applied to diatomic molecules using large basis sets and this method was used to evaluate a newly-developed perturbative approximation for triples. Hyperpolarizabilities and Lennard-Jones coefficients were implemented at the CCSD level of theory by extending the linear response code in two different ways. Benchmark hyperpolarizabilities are reported for molecules as large as para-nitroaniline using large basis sets. Tensor transpose algorithms are shown to be an important component in a coupled-cluster property code and automatic code generation successfully identified faster algorithms for these.

机译：报道了西北化学中耦合簇响应理论的并行实现及其在新化学问题中的后续应用。聚苯乙炔，60碳布基球和更大的水簇的线性响应偶极极化率是通过耦合簇单双打（CCSD）计算的，并与密度函数结果进行了比较。使用大基集将包含高达三元组（CCSDT）的耦合簇响应理论的完整处理应用于双原子分子，并且该方法用于评估新开发的三元组扰动近似。超极化率和Lennard-Jones系数在CCSD的理论层面上通过以两种不同方式扩展线性响应代码来实现。据报道，使用大的基础集，与对硝基苯胺一样大的分子具有基准超极化能力。张量转置算法显示为耦合集群属性代码中的重要组成部分，自动代码生成成功地为这些代码确定了更快的算法。

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作者
Hammond, Jeffrey Richard.;
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作者单位

The University of Chicago.;

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授予单位 The University of Chicago.;
学科 Chemistry Physical.;Physics Molecular.;Computer Science.
学位 Ph.D.
年度 2009
页码 268 p.
总页数 268
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;自动化技术、计算机技术;分子物理学、原子物理学;
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入库时间 2022-08-17 11:38:29

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Coupled-cluster response theory: Parallel algorithms and novel applications.

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