Development and Optimization of Computational Chemistry Algorithms
Grzegorz Mazur ; Marcin Makowski
Computing and Informatics, Tome 28 (2012) no. 1, p. 115-125 / Harvested from Computing and Informatics
Text on Computing and Informatics
The challenges specific to the development of computational chemistry software are discussed. Selected solutions are presented, including examples of algorithmic optimizations and improved load-balancing for parallel calculations. A software framework for development of new quantum-chemical algorithms is proposed. Key design points are discussed. Optimization techniques are briefly described. Important implementation aspects, like automatic code generation, are highlighted.
Publié le : 2012-01-26
Classification:  
@article{cai27,
     author = {Grzegorz Mazur and Marcin Makowski},
     title = {Development and Optimization of Computational Chemistry Algorithms},
     journal = {Computing and Informatics},
     volume = {28},
     number = {1},
     year = {2012},
     pages = { 115-125},
     language = {en},
     url = {http://dml.mathdoc.fr/item/cai27}
}

Grzegorz Mazur; Marcin Makowski. Development and Optimization of Computational Chemistry Algorithms. Computing and Informatics, Tome 28 (2012) no. 1, pp.  115-125. http://gdmltest.u-ga.fr/item/cai27/