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 …

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

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 …

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 …

We present the new quantum chemistry program Serenity. It implements a wide variety of
functionalities with a focus on subsystem methodology. The modular code structure in …

We analyze the performance of the polarizable density embedding (PDE) model a new
multiscale computational approach designed for prediction and rationalization of general …

Projection-based quantum embedding methodologies provide a framework for performing
wave function-in-density functional theory (WF-in-DFT) calculations. The total WF-in-DFT …

A practical and effective implementation of density functional theory based embedding is
reported, which allows us to treat both periodic and aperiodic systems on an equal footing …

We present a novel multiscale approach to study the electronic structure of open shell
molecular systems embedded in an external environment. The method is based on the …

In this work, we present the main features and algorithmic details of a novel implementation
of the frozen density embedding (FDE) formulation of subsystem density functional theory …