Coupled-cluster response theory: Parallel algorithms and novel applications |
Posted on:2010-06-06 | Degree:Ph.D | Type:Dissertation |
University:The University of Chicago | Candidate:Hammond, Jeffrey Richard | Full Text:PDF |
GTID:1448390002988191 | Subject:Chemistry |
Abstract/Summary: | |
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. |
Keywords/Search Tags: | Coupled-cluster response theory, Algorithms |
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