Electron Density and Chemical Bonding II

Volume 147 of the series Structure and Bonding pp 99-142


Electron Density in Quantum Theory

  • Samuel FuxAffiliated withLaboratorium für Physikalische Chemie, ETH Zurich
  • , Markus ReiherAffiliated withLaboratorium für Physikalische Chemie, ETH Zurich Email author 

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In this work, we review the theory of the electron density in quantum chemistry and discuss to which extent relativistic effects are recovered by approximate relativistic Hamiltonians. For this purpose, we give an overview on different approximations to the fully relativistic many-electron Hamiltonian. In addition, we present new results, considering correlation effects on the electron density of a transition metal complex.


Continuity equation Contact density Conceptual theories Dirac–Coulomb–Breit Density functional theory Douglas–Kroll–Hess Electron density Electron correlation effects Frozen-density embedding Picture change error Relativistic effects ZORA