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 …

An understanding of how facets of a nanocrystal develop is critical for controlling nanocrystal
shape and designing novel functional materials. However, the atomic pathways of …

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 …

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

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

We describe an embedded density functional theory (DFT) protocol in which the nonadditive
kinetic energy component of the embedding potential is treated exactly. At each iteration of …

The frozen-density embedding (FDE) scheme [Wesolowski and Warshel, J. Phys. Chem. 97,
8050 (1993)] relies on the use of approximations for the kinetic-energy component v T [ρ 1, ρ …