In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

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

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 …

Quantum computers hold promise to enable efficient simulations of the properties of
molecules and materials; however, at present they only permit ab initio calculations of a few …

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

Quantum embedding theories are promising approaches to investigate strongly correlated
electronic states of active regions of large-scale molecular or condensed systems. Notable …

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 …

The bioinspired incorporation of pendant proton donors into transition metal catalysts is a
promising strategy for converting environmentally deleterious CO2 to higher energy …

In the past two decades, the combined density functional theory and multireference
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …

This article is a rough, quirky overview of both the history and present state of the art of
density functional theory. The field is so huge that no attempt to be comprehensive is made …