The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

Density functional theory (DFT) provides a formally exact framework for quantum
embedding. The appearance of nonadditive kinetic energy contributions in this context …

An efficient local coupled cluster method with single and double excitation operators and
perturbative treatment of triple excitations [DF-LCCSD (T)] is described. All required two …

Electron repulsion integral tensor has ubiquitous applications in electronic structure
computations. In this work, we propose an algorithm which compresses the electron …

Density functional theory (DFT) provides a formally exact framework for performing
embedded subsystem electronic structure calculations, including DFT-in-DFT and …

Conspectus Molecular crystals are chemists' solids in the sense that their structures and
properties can be understood in terms of those of the constituent molecules merely …

In this article we provide an overview of the most common ways of treating electron
correlation effects in 3D-periodic systems with some emphasize on wavefunction-based …

We have calculated the equilibrium geometry, formation energy, and bulk modulus of two
molecular bulk crystals, NH 3 and CO 2⁠, at the periodic post-Hartree–Fock correlated level …

A rigorous treatment of dynamical electron correlation in crystalline solids is one of the main
challenges in today's materials quantum chemistry and theoretical solid state physics. In this …