LOTF Molecular dynamics Sample Clauses

LOTF Molecular dynamics. ‌ The ‘Learn-on-the-fly’ (LOTF) method proposed by De Vita and Car in 1998 [54] ad- dresses the mismatching between QM and MM descriptions and the transferability prob- lem met when using empirical interatomic potentials in molecular dynamics. In the LOTF MD, a classical force field is augmented by a simple, adjustable potential Vadj., whose parameters can be updated with newly computed QM forces during the simulation [12]. The overall potential that is informed by QM calculation results and used for advancing the MD trajectory is: VLOTF(R, α) = VMM(R) + Vadj.(R, α) (2.48) where VMM indicates the classical potential, for instance, the Xxxxxxxxxx-Xxxxx Potential [43] when simulating Silicon. Vadj.(R, α) corresponds to the parameterised adjustable potential. Σ Vadj.(R, α) = αij · Rij (2.49) i<j
Sample 1
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