The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
Range‐separated multiconfigurational density functional theory methods
Range‐separated multiconfigurational density functional theory (RS MC‐DFT) rigorously
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …
The borderless world of chemical bonding across the van der Waals crust and the valence region
J Echeverría, S Alvarez - Chemical Science, 2023 - pubs.rsc.org
The definition of the van der Waals crust as the spherical section between the atomic radius
and the van der Waals radius of an element is discussed and a survey of the application of …
and the van der Waals radius of an element is discussed and a survey of the application of …
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
Universal pairwise interatomic van der Waals potentials based on quantum Drude oscillators
A Khabibrakhmanov, DV Fedorov… - Journal of Chemical …, 2023 - ACS Publications
Repulsive short-range and attractive long-range van der Waals (vdW) forces play an
appreciable role in the behavior of extended molecular systems. When using empirical force …
appreciable role in the behavior of extended molecular systems. When using empirical force …
State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas
B Jäger, R Hellmann, E Bich, E Vogel - The Journal of Chemical …, 2016 - pubs.aip.org
A new reference krypton-krypton interatomic potential energy curve was developed by
means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly …
means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly …
State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties
R Hellmann, B Jäger, E Bich - The Journal of Chemical Physics, 2017 - pubs.aip.org
A new ab initio interatomic potential energy curve for two ground-state xenon atoms is
presented. It is based on supermolecular calculations at the coupled-cluster level with …
presented. It is based on supermolecular calculations at the coupled-cluster level with …
Electron and nucleon localization functions of oganesson: approaching the thomas-fermi limit
Fermion localization functions are used to discuss electronic and nucleonic shell structure
effects in the superheavy element oganesson, the heaviest element discovered to date. Spin …
effects in the superheavy element oganesson, the heaviest element discovered to date. Spin …
Fine-structure constant connects electronic polarizability and geometric van-der-Waals radius of atoms
The fine-structure constant (FSC) measures the coupling strength between photons and
charged particles and is more strongly associated with quantum electrodynamics than with …
charged particles and is more strongly associated with quantum electrodynamics than with …
Atomic structure calculations of superheavy noble element oganesson
BGC Lackenby, VA Dzuba, VV Flambaum - Physical Review A, 2018 - APS
We calculate the spectrum and allowed E 1 transitions of the superheavy element Og (Z=
118). A combination of configuration interaction and perturbation theory is used [Dzuba et …
118). A combination of configuration interaction and perturbation theory is used [Dzuba et …