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

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 …

Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and
materials informatics but with distinctive challenges arising from the dynamic, surface …

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

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

Photocatalytic production of transportation fuels should be among our long term strategies to
achieve energy and environmental sustainability for the planet, but the technology is …

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

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 …

We present a level shift projection operator-based embedding method for systems with
periodic boundary conditions—where the “active” subsystem can be described using either …