Development and Optimization of Computational Chemistry Algorithms

Year, pages: 2009, 115 - 125

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.

Mazur, G., Makowski, M. 2009. Development and Optimization of Computational Chemistry Algorithms. In Computing and Informatics, vol. 28, no.1, pp. 115-125. 1335-9150.

Mazur, G., Makowski, M. (2009). Development and Optimization of Computational Chemistry Algorithms. Computing and Informatics, 28(1), 115-125. 1335-9150.