Chapter 1 provides a tutorial on calculating structures, properties and energies of solid state
chemical systems using ab initio quantum methods. Concepts covering the direct lattice …

An overview of wavefunction-based correlation methods generalised for the application to
solids is presented. Those methods based on a preceding Hartree–Fock treatment explicitly …

A computational technique for solving the MP2 equations for periodic systems using a local-
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …

Results for the lattice constants, atomization energies, and band gaps of typical
semiconductors and insulators are presented for Hartree–Fock and second-order Møller …

Rigorous methods for the post-HF (HF—Hartree–Fock) determination of correlation
corrections for crystalline solids are currently being developed following different strategies …

The variational quantum eigensolver (VQE) is one of the most appealing quantum
algorithms to simulate electronic structure properties of molecules on near-term noisy …

A general fully automated implementation of the incremental scheme for molecules and
embedded clusters in the framework of the coupled cluster singles and doubles theory is …

The electronic and magnetic structures of the LaMnO 3 compound have been studied by
means of periodic calculations within the framework of spin polarized hybrid density …

We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce
the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of real …

The dissociation energy (D 0) of an isolated and cold molecular complex in the gas-phase is
a fundamental measure of the strength of the intermolecular interactions between its …