Be the first to like this
The structural complexity of molecular clusters increases with size due to the associated, rapidly growing configuration space. Two examples are realized in i) the transition from molecular to bulk systems, and ii) in the subsequent chemical functionalization of nanomaterials. In such systems, traditional quantum chemical approaches of investigations are hampered by the vastly increasing computational cost, even considering ever-growing supercomputer capabilities. Computationally inexpensive, yet accurate schemes such as the density-functional tight-binding (DFTB) method promise here a significant advantage.
We have recently engaged in developing novel methodologies for systems with increasing structural complexity, driven by motivation from experimental studies. In this presentation, we will briefly review a) our advances in the automatic parameterization of DFTB, and b) the Kick-fragment-based “CrazyLego” conformationally aware approach for studying molecular and ionic liquid clusters with increasing size.