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 past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …

We review the role of self-consistency in density functional theory (DFT). We apply a recent
analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which …

Time-dependent density functional theory continues to draw a large number of users in a
wide range of fields exploring myriad applications involving electronic spectra and …

In this work we review the mapping from densities to potentials in quantum mechanics,
which is the basic building block of time-dependent density-functional theory and the Kohn …

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

The theoretical understanding of photoinduced processes in multichromophoric systems
requires, as an essential ingredient, the possibility of accurately describing their …

With the growing complexity of systems that can be treated with modern electronic-structure
methods, it is critical to develop accurate and efficient strategies to partition the systems into …