most citedSelf-Consistent and Environment-Dependent Hamiltonians for Materials Simulations : case Studies on Silicon Structures

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cond-mat.mtrl-sci2004★ 1 cited

Self-Consistent and Environment-Dependent Hamiltonians for Materials Simulations : case Studies on Silicon Structures

C. Leahy, M. Yu, C. S. Jayanthi +1

A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic…