Local hybrid functional applicable to weakly and strongly correlated systems
The recent idea (Wodyński, A.; Arbuznikov, AV; Kaupp MJ Chem. Phys. 2021, 155, 144101)
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Tailored coupled cluster theory represents a computationally inexpensive way to describe
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
[HTML][HTML] Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets
We demonstrate how similarity-transformed full configuration interaction quantum Monte
Carlo (FCIQMC) based on the transcorrelated Hamiltonian can be applied to make highly …
Carlo (FCIQMC) based on the transcorrelated Hamiltonian can be applied to make highly …
Coupled cluster as an impurity solver for Green's function embedding methods
We investigate the performance of Green's function coupled cluster singles and doubles
(CCSD) method as a solver for Green's function embedding methods. To develop an …
(CCSD) method as a solver for Green's function embedding methods. To develop an …
The beryllium bond
This chapter describes the strong and weak interactions of beryllium to form covalent bonds
and beryllium bonds. We start from the challenging description of bonding in the beryllium …
and beryllium bonds. We start from the challenging description of bonding in the beryllium …
Is externally corrected coupled cluster always better than the underlying truncated configuration interaction?
The short answer to the question in the title is “no”. We identify classes of truncated
configuration interaction (CI) wave functions for which the externally corrected coupled …
configuration interaction (CI) wave functions for which the externally corrected coupled …
Coupled cluster-inspired geminal wavefunctions
Electron pairs have an illustrious history in chemistry, from powerful concepts to
understanding structural stability and reactive changes to the promise of serving as building …
understanding structural stability and reactive changes to the promise of serving as building …
[HTML][HTML] High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster
(CC) energetics [JE Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) …
(CC) energetics [JE Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) …
Ab initio potential energy curve for the ground state of beryllium dimer
This work concerns ab initio calculations of the complete potential energy curve and
spectroscopic constants for the ground state X 1Σ g+ of the beryllium dimer, Be2. High …
spectroscopic constants for the ground state X 1Σ g+ of the beryllium dimer, Be2. High …
Spectroscopy and scattering studies using interpolated ab initio potentials
The Born–Oppenheimer potential energy surface (PES) has come a long way since its
introduction in the 1920s, both conceptually and in predictive power for practical …
introduction in the 1920s, both conceptually and in predictive power for practical …