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BOMDBorn-Oppenheimer Molecular Dynamic (quantum chemistry)
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References in periodicals archive ?
This opens the door, in Section 4, to the Born-Oppenheimer molecular dynamics formulation.
In Born-Oppenheimer molecular dynamics [6, 10, 11], it is assumed that the adiabatic and the Born-Oppenheimer approximations are valid and that the nuclei follow a semi-classical Newton equation whose potential is determined by the Ehrenfest theorem.
Parrinello, "Efficient and accurate car-parrinello-like approach to born-oppenheimer molecular dynamics," Physical Review Letters, vol.