Development and Optimization of Computational Chemistry Algorithms
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Computing and Informatics
دوره 28 شماره
صفحات -
تاریخ انتشار 2009