Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory

Keyphrases

• Molecular Dynamics Simulation 100%
• Simulation-based 100%
• Hartree-Fock Theory 100%
• Semi-empirical Methods 100%
• Ab Initio Methods 100%
• Fitting Function 66%
• Computational Effort 33%
• Geometry Optimization 33%
• Ab Initio Molecular Dynamics 33%
• Matrix Elements 33%
• Up to Five 33%
• Car-Parrinello 33%
• Molecular Dynamics Method 33%
• Fast Computation 33%
• Lithium Cluster 33%
• Semi-empirical Potential 33%
• Frozen-core Approximation 33%

Chemistry

• Molecular Dynamics Simulation 100%
• Molecular Dynamics 33%
• Lithium 33%