Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …

Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a
fundamental bottleneck in crystal structure prediction. For the lattice energy of the …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

Fragment-based quantum chemistry methods are a promising route towards massively
parallel electronic structure calculations in large systems. Unfortunately, the literature on this …

A fast, fragment-based hybrid many-body interaction model is used to optimize the structures
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …

The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

Three exciting new methods that address the accurate prediction of processes and
properties of large molecular systems are discussed. The systematic fragmentation method …