P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

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 …

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 …

The projected atomic orbital (PAO) technique is presented for the construction of virtual
orbital spaces in projection-based embedding (PbE) applications. The proposed …

We present a quantum embedding method that allows for calculation of local excited states
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …

Reducing the complexity of quantum algorithms to treat quantum chemistry problems is
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …

We present a three-layer hybrid quantum mechanical/quantum embedding/molecular
mechanics approach for calculating nuclear magnetic resonance (NMR) shieldings and J …

Localization of molecular orbitals finds its importance in the representation of chemical
bonding (and antibonding) and in the local correlation treatments beyond mean-field …

Following recent developments in multilevel embedding methods, we introduce a novel
density matrix-based multilevel approach within the framework of density functional theory …