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.
Keywords
Cite this article
@article{cai-1892,
author = {Grzegorz Mazur and Marcin Makowski},
title = {Development and Optimization of Computational Chemistry Algorithms},
journal = {Computing and Informatics},
volume = {28},
number = {1},
pages = {115--125},
year = {2009},
issn = {1335-9150},
url = {https://cai.type.sk/content/2009/1/development-and-optimization-of-computational-chemistry-algorithms/}
}
TY - JOUR AU - Grzegorz Mazur AU - Marcin Makowski TI - Development and Optimization of Computational Chemistry Algorithms JO - Computing and Informatics VL - 28 IS - 1 SP - 115 EP - 125 PY - 2009 SN - 1335-9150 UR - https://cai.type.sk/content/2009/1/development-and-optimization-of-computational-chemistry-algorithms/ KW - Computational chemistry KW - optimization KW - parallelization KW - software framework ER -
Mazur, G., & Makowski, M. (2009). Development and Optimization of Computational Chemistry Algorithms. Computing and Informatics, 28(1), 115–125. https://cai.type.sk/content/2009/1/development-and-optimization-of-computational-chemistry-algorithms/