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 …

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

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 efficient quantum embedding framework for realistic ab initio density matrix
embedding theory (DMET) calculations in solids. We discuss in detail the choice of orbitals …

Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …

The rise of modern computer science enabled physical chemistry to make enormous
progresses in understanding and harnessing natural and artificial phenomena …

Compared to common density functionals, ab initio wave function methods can provide
greater reliability and accuracy, which could prove useful when modeling adsorbates or …

The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many
heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a …

We developed a periodic version of density matrix embedding theory, DMET, with which it is
possible to perform electronic structure calculations on periodic systems and compute the …