Software design of ACES III with the super instruction architecture

Author:

Deumens Erik,Lotrich Victor F.,Perera Ajith,Ponton Mark J.,Sanders Beverly A.,Bartlett Rodney J.

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Reference7 articles.

1. Readers who want to further explore using ACES III should visit the Web site http://www.qtp.ufl.edu/ACES It provides the source code, full documentation, and papers explaining various aspects of both the computational chemistry methods and the computer science methods behind the software. There is also a training course to learn how to program in SIAL consisting of five 90 min lectures

2. Schlegel HB Private communication 2010

3. Parallel implementation of electronic structure energy, gradient and Hessian calculations;Lotrich;J Chem Phys,2008

4. Super instruction architecture for petascale electronic structure software: the story;Lotrich;Mol Phys, special volume “Electrons, Molecules, Solids, and Biosystems: Fifty Years of the Quantum Theory Project”,2010

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