Development and Optimization of Computational Chemistry Algorithms

keywords: Computational chemistry, optimization, parallelization, software framework
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.
reference: Vol. 28, 2009, No. 1, pp. 115–125