DEVELOPMENT AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY ALGORITHMS
作者： Marcin Makowski , Grzegorz Mazur
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摘要: Revised manuscript received 29 June 2008Abstract. The challenges specific to the development of computational chemistrysoftware are discussed. Selected solutions presented, including examples ofalgorithmic optimizations and improved load-balancing for parallel calculations.A software framework new quantum-chemical algorithms is pro-posed. Key design points Optimization techniques briefly de-scribed. Important implementation aspects, like automatic code generation, arehighlighted.Keywords: Computational chemistry, optimization, parallelization, fra-mework
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