Degree Type

Dissertation

Date of Award

2012

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark S. Gordon

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.

DOI

https://doi.org/10.31274/etd-180810-1671

Copyright Owner

Andrey Asadchev

Language

en

File Format

application/pdf

File Size

92 pages

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