Development and Optimization of Computational Chemistry Algorithms

Authors

  • Grzegorz Mazur
  • Marcin Makowski

Abstract

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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Published

2012-01-26

How to Cite

Mazur, G., & Makowski, M. (2012). Development and Optimization of Computational Chemistry Algorithms. Computing and Informatics, 28(1), 115–125. Retrieved from http://147.213.75.17/ojs/index.php/cai/article/view/27