44 citations · 81 across the 2 of their papers we have counts for
3 papers
Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V Ivanov, Nick S. Blunt +2
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We the…
Robust magnetic anisotropy of a monolayer of hexacoordinate Fe( ii ) complexes assembled on Cu(111)
Massine Kelai, Benjamin Cahier, Mihail Atanasov +18
The tris pyrazolyl borate ligand imposes a rigid scaffold around Fe( ii ) ensuring a robust magnetic anisotropy when the molecules assembled as monolayers suffer from the dissymmet…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…