The Reduced Density Matrix Method for Electronic Structure Calculations and the Role of Three-Index Representability Conditions
The variational approach for electronic structure based on the two-body reduced density matrix is studied, incorporating two representability conditions beyond the previously used $P$, $Q$ and $G$ conditions. The additional conditions (called $T1$ and $T2$ here) are implicit in work of R.~M.~Erdahl [Int.\ J.\ Quantum Chem.\ {\bf13}, 697–718 (1978)] and extend the well-known three-index diagonal … Read more