Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …

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 …

Computing accurate yet efficient approximations to the solutions of the electronic
Schrödinger equation has been a paramount challenge of computational chemistry for …

The e T program is an open source electronic structure package with emphasis on coupled
cluster and multilevel methods. It includes efficient spin adapted implementations of ground …

Approximating the electron repulsion integrals using inner projections is a well-established
approach to reduce the computational demands of electronic structure calculations. Here …

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

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

This work presents a general framework for deriving exact and approximate Newton self-
consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from …

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 particle-breaking Hartree–Fock (PBHF) model which is a mean-
field approach to open molecular systems. The interaction of a system with the environment …