The scope of this review article is to discuss the locality of occupied and virtual orthogonal
Hartree–Fock orbitals generated by localization function optimization. Locality is discussed …

The Divide‐Expand‐Consolidate (DEC) scheme is a linear‐scaling and massively parallel
framework for high accuracy coupled cluster (CC) calculations on large molecular systems. It …

Accurate prediction of chemical and material properties from first-principles quantum
chemistry is a challenging task on traditional computers. Recent developments in quantum …

Coupled cluster calculations can be carried out for large molecular systems via a set of
calculations that use small orbital fragments of the full molecular orbital space. The error in …

We present a formulation and implementation of the calculation of (orbital-unrelaxed)
expectation values at the 4-component relativistic coupled cluster level with spin-orbit …

We present a new orbital localization function based on the sum of the fourth central
moments of the orbitals. To improve the locality, we impose a power on the fourth central …

Localization of molecular orbitals finds its importance in the representation of chemical
bonding (and antibonding) and in the local correlation treatments beyond mean-field …

We present a thorough locality analysis of the divide–expand–consolidate amplitude
equations for second-order Møller–Plesset perturbation theory and the coupled cluster …

It is demonstrated that a set of local orthonormal Hartree–Fock (HF) molecular orbitals can
be obtained for both the occupied and virtual orbital spaces by minimizing powers of the …

Previously, we have introduced the linear scaling coupled cluster (CC) divide-expand-
consolidate (DEC) method, using an occupied space partitioning of the standard correlation …