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 …

We extend our density matrix embedding theory (DMET)[Phys. Rev. Lett. 2012, 109, 186404]
from lattice models to the full chemical Hamiltonian. DMET allows the many-body …

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 …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …