A variational formulation of the Harris functional as correction to approxima...

Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the...对分子间相互作用（intermolecular interactions）的精准刻画，在分子液体的模拟研究中具有举足轻重的地位。本研究提出了一种结合了……的电子结构方法。