Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Conspectus In complex systems, it is often the case that the region of interest forms only one
part of a much larger system. The idea of joining two different quantum simulations a high …

Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …

Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …

Density functional theory (DFT) provides a formally exact framework for quantum
embedding. The appearance of nonadditive kinetic energy contributions in this context …

Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …

Conspectus Ab initio modeling of matter has become a pillar of chemical research: with ever-
increasing computational power, simulations can be used to accurately predict, for example …

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 …

Obtaining detailed and accurate local electronic structure is of great importance for
understanding physical properties of materials. However, sophisticated correlated …

Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …