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Computational methods
Crystalline materials
Computer software
1
Crystal lattices
1
Crystal structure
1
Energy functions
1
Free energy
1
Genetic algorithms
1
Global optimization
1
Ionic crystals
1
Ions
1
Isomers
1
Lattice dynamics
1
Lattice vibrations
1
Molecular structure
1
Monte Carlo methods
1
Nanostructured materials
1
Optimisation
1
Parallel genetic algorithms (PGA)
1
Probability density function
1
Quantum theory
1
Quasiharmonic
1
Quasiharmonic lattice dynamics
1
Shell model
1
Silicon clusters
1
Silicon compounds
1
Simulated annealing
1
Software package Shell
1
Structural modifications
1
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