366 citations · 880 across the 12 of their papers we have counts for
7 papers · 1 filter
Parity violation effects in helical osmocene: theoretical analysis and experimental prospects
Eduardus, Agathe Bonifacio, Mathieu Manceau +11
We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A…
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
Ayaki Sunaga, Maen Salman, Trond Saue
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available fo…
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen +1
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches t…
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
Ayaki Sunaga, Trond Saue
Parity-violating energies of the X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster sin…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory
Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn +1
We present three schemes to go beyond the electric-dipole approximation in X-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is b…
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
Avijit Shee, Trond Saue, Lucas Visscher +1
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calcul…