Monte Carlo simulations are typically carried out using molecular mechanics force fields due to their low computational cost. However, due to recent advances such as parallel computing, linear-scaling density functional theory, and metadynamics, it is now practical to do Monte Carlo simulations using quantum chemistry techniques, even on systems with hundreds of atoms. Here I present our work creating Monte Carlo software to screen for potential environmental remediation materials by calculating their binding energy to common explosives.

Ab initio Monte Carlo simulations of military contaminants binding to cellulose and its derivatives

253rd National Meeting (2017)

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