Chapter 12

Incrementally accelerating the RI-MP2 correlated method of electronic structure theory using OpenACC compiler directives

Janus Juul Eriksen a      qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Aarhus C, Denmark

Abstract

In the course of the present chapter, it will be demonstrated how OpenACC compiler directives may be used to compactly and efficiently accelerate the rate-determining step of one of the most routinely applied many-body methods of electronic structure theory, namely the second-order Møller-Plesset (MP2) model in its resolution-of-the-identity (RI) approximated form. Through a total of eight steps, the operations involved in the energy evaluation kernel are incrementally ...

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