Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

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

Computing accurate yet efficient approximations to the solutions of the electronic
Schrödinger equation has been a paramount challenge of computational chemistry for …

The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …

Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

Conspectus The desire to study molecular systems that are much larger than what the
current state-of-the-art ab initio or density functional theory methods could handle has …

We present a new extrapolated fragment-based approach, termed molecules-in-molecules
(MIM), for accurate energy calculations on large molecules. In this method, we use a …

In this work, the applicability and performance of a linear scaling algorithm is investigated for
three-dimensional condensed phase systems. A simple but robust approach based on the …

Accurate potential energy models are necessary for reliable atomistic simulations of
chemical phenomena. In the realm of biomolecular modeling, large systems like proteins …