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1. Introduction Click to copy section linkSection link copied! Methods for modeling atomistic systems range between computationally cheap but less precise (e.g., classical force fields), to computationally expensive but more precise [e.g., first-principles calculations based on density functional theory (DFT), coupled-cluster method with single, double and triple excitations (CCSD(T)), or quantum Monte Carlo techniques (1,2)].
During the last two decades there has been a significant interest of organizations, researchers and governments to develop sustainable production and logistics systems worldwide. As public agencies work to establish safe criteria for controlling the environmental impacts of economic activities, consumers become more stringent and demand greener products and services.
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