Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.
Denis JacqueminBenoît ChampagneJean-Marie AndréErik DeumensYngve ÖhrnPublished in: J. Comput. Chem. (2002)
Keyphrases
- detection algorithm
- learning algorithm
- matching algorithm
- optimization algorithm
- computational cost
- experimental evaluation
- tree structure
- linear programming
- distributed systems
- dynamic programming
- cost function
- k means
- optimal solution
- high accuracy
- preprocessing
- computational complexity
- polynomial time approximation
- detection scheme
- graph structure
- matrix representation
- simulated annealing
- probabilistic model
- np hard
- significant improvement
- search space