An efficient algorithm for energy gradients and orbital optimization in valence bond theory.
Lingchun SongJinshuai SongYirong MoWei WuPublished in: J. Comput. Chem. (2009)
Keyphrases
- optimization algorithm
- experimental evaluation
- dynamic programming
- detection algorithm
- optimal solution
- computational complexity
- computationally efficient
- k means
- np hard
- times faster
- high accuracy
- worst case
- cost function
- improved algorithm
- optimization process
- objective function
- convergence rate
- combinatorial optimization
- neural network
- stochastic gradient
- probabilistic model
- significant improvement
- learning algorithm
- clustering method
- computational model
- ant colony optimization
- shortest path
- segmentation algorithm
- convex hull
- preprocessing
- evolution strategy