Collect. Czech. Chem. Commun. 2003, 68, 275-294

Dirac-Coulomb Hamiltonian in N-Electron Model Spaces

Grzegorz Pestka and Jacek Karwowski*

Instytut Fizyki, Uniwersytet Mikołaja Kopernika, Grudziądzka 5, 87-100 Toruń, Poland


Relations between matrices representing non-relativistic and relativistic N-electron Hamiltonians in N-electron model spaces are analyzed. The model spaces are defined as the antisymmetric parts of products of the N-th Kronecker power of either a two-dimensional (the non-relativistic case) or four-dimensional (the relativistic case) spinor space and of an orbital (or configurational) space. The explicit relation between the matrices corresponding to the relativistic and non-relativistic cases is derived and its practical implications are briefly discussed.

Keywords: Quantum chemistry; Ab initio methods; Relativistic effects; Dirac equation; Pauli equation; Configuration interaction; Symmetric group approach.

References: 25 live references.