Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals.
Feng Long GuMaxime GuillaumeEdith BotekBenoît ChampagneFrédéric CastetLaurent DucasseYuriko AokiPublished in: J. Comput. Methods Sci. Eng. (2006)
Keyphrases
- dynamic programming
- preprocessing
- experimental evaluation
- objective function
- detection method
- pairwise
- synthetic data
- stability analysis
- significant improvement
- computationally efficient
- high order
- prior knowledge
- evolutionary algorithm
- data sets
- similarity measure
- calculation method
- sequential quadratic programming
- classification method
- input data
- high accuracy
- probabilistic model
- computational complexity