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We present an ab initio approach for evaluating a free energy profile along areaction coordinate by combining logarithmic mean force dynamics (LogMFD) andfirst-principles molecular dynamics. The mean force, which is the derivative ofthe free energy with respect to the reaction coordinate, is estimated usingdensity functional theory (DFT) in the present approach, which is expected toprovide an accurate free energy profile along the reaction coordinate. We applythis new method, first-principles LogMFD (FP-LogMFD), to a glycine dipeptidemolecule and reconstruct one- and two-dimensional free energy profiles in theframework of DFT. The resultant free energy profile is compared with thatobtained by the thermodynamic integration method and by the previous LogMFDcalculation using an empirical force-field, showing that FP-LogMFD is apromising method to calculate free energy without empirical force-fields.

An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics