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Constrained Molecular Dynamics Simulations of Atomic Ground-States

Sachie Kimura·Aldo Bonasera
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Abstract

Constrained molecular dynamics(CoMD) model, previously introduced for nuclear dynamics, has been extended to the atomic structure and collision calculations. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced by constraints, in a parameter-free way. Our calculations for small atomic system, H, He, Li, Be, F reproduce the ground-state binding energies within 3%, compared with the results of quantum mechanical Hartree-Fock calculations.

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Sachie Kimura, Aldo Bonasera. 2005-02-04. Constrained Molecular Dynamics Simulations of Atomic Ground-States. https://doi.org/10.1103/physreva.72.014703

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