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 …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

The linear‐scaling divide‐and‐conquer (DC) quantum chemical methodology is applied to
the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program …

Spectroscopy forms the bridge between theory and experiment in the analysis of structure,
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …

A new scheme for obtaining the approximate correlation energy in the divide-and-conquer
(DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the …

The ability to perform ab initio electronic structure calculations that scale linearly with the
system size is one of the central aims in theoretical chemistry. In this study, the …

Conspectus Quantum mechanics (QM) has revolutionized our understanding of the structure
and reactivity of small molecular systems. Given the tremendous impact of QM in this …

Subsystem density-functional theory (DFT) is an emerging technique for calculating the
electronic structure of complex molecular and condensed phase systems. In this topical …