13 citations · 13 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2015★ 13 cited
Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions
Benjamin Simmen, Edit Mátyus, Markus Reiher
This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition i…
physics.chem-ph2014
Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory
Benjamin Simmen, Edit Matyus, Markus Reiher
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametri…
physics.chem-ph2012
Elimination of the Translational Kinetic Energy Contamination in pre-Born-Oppenheimer Calculations
Benjamin Simmen, Edit Mátyus, Markus Reiher
In this paper we present a simple strategy for the elimination of the translational kinetic energy contamination of the total energy in pre-Born--Oppenheimer calculations carried o…