Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137447
Abstract: Abstract The free complement (FC) theory, proposed for solving the Schrodinger equations of atoms and molecules, was previously extended to solving the relativistic Dirac-Coulomb equations (DCE) [H. Nakatsuji and H. Nakashima, Phys. Rev. Lett. 95,… read more here.
Keywords: assisted complex; hamiltonian method; method assisted; dirac coulomb ... See more keywords
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01203
Abstract: We report an implementation of the core-valence separation approach to the four-component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD) for the calculation of relativistic core-ionization potentials and core-excitation energies. With this implementation,… read more here.
Keywords: eom ccsd; four component; component; dirac coulomb ... See more keywords
Pre–Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review A"
DOI: 10.1103/physreva.107.052803
Abstract: The sixteen-component, no-pair Dirac--Coulomb--Breit equation, derived from the Bethe--Salpeter equation, is solved in a variational procedure using Gaussian-type basis functions for the example of positronium, muonium, hydrogen atom, and muonic hydrogen. The $\alpha$ fine-structure-constant dependence… read more here.
Keywords: coulomb breit; pre born; dirac coulomb; born oppenheimer ... See more keywords
LIBGRPP: A Library for the Evaluation of Molecular Integrals of the Generalized Relativistic Pseudopotential Operator over Gaussian Functions
Sign Up to like & getrecommendations! Published in 2023 at "Symmetry"
DOI: 10.3390/sym15010197
Abstract: Generalized relativistic pseudopotentials (GRPP) of atomic cores implying the use of different potentials for atomic electronic shells with different principal quantum numbers give rise to accurate and reliable relativistic electronic structure models of atoms, molecules,… read more here.
Keywords: libgrpp library; generalized relativistic; dirac coulomb; electron ... See more keywords