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Towards a Coherent Treatment of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian for Materials Simulation
Handbook of Materials Modeling
The construction of semi-empirical Hamiltonians for materials that have the predictive power is an urgent task in materials simulation. This task is necessitated by the bottleneck encountered in using density functional theory (DFT)-based molecular dynamics (MD) schemes for the determination of structural properties of materials. Although DFT/MD schemes are expected to have predictive power, they can only be applied to systems of about a few hundreds of atoms at the moment. MD schemes based ondoi:10.1007/1-4020-3286-2_181 fatcat:tcp4sxhu3ndmbpdjhuyi2m7ubi