Ab initio molecular dynamics simulations with linear scaling: application to liquid ethanol

Abstract

The structural and dynamical properties of liquid ethanol(C2H5OH) at ambient conditions have been studied by ab initio molecular dynamics simulationsusing a large supercell containing 125 molecules (1125 atoms). The results obtained from atrajectory of 10 ps are found to be in good agreement with available experimental data.Without sacrificing accuracy, the computational cost of simulations is reduced by morethan a factor of four by the linear scaling algorithm based on the augmented orbitalminimization method.