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 …

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 …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

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

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 …

Subsystem density-functional theory (DFT) is an emerging technique for calculating the
electronic structure of complex molecular and condensed phase systems. In this topical …

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

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 …

The nature of the coupling of the photoexcited chromophore with the environment in a
prototypical system like green fluorescent protein (GFP) is to date not understood, and its …

With the growing complexity of systems that can be treated with modern electronic-structure
methods, it is critical to develop accurate and efficient strategies to partition the systems into …