Modernizing the core quantum chemistry algorithms
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
History
The Department of Chemistry was founded in 1880.
Dates of Existence
1880-present
Related Units
- College of Liberal Arts and Sciences (parent college)
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Abstract
This document covers the basics of computational chemistry and how using the modern programming techniques the theory can be efficiently implemented on digital computers.
The computer implementations are developed from the core two-electron integrals to many-body and coupled cluster algorithms. A particular attention is paid to the physical constraints of he computer resources and the emergence of the novel architectures.