Last Updated: 06/08/2015
Website designed by: Cassie Liu
The parametric two-electron reduced density matrix (2-RDM) method is a novel technique in electronic structure theory in which both the ground-state energy and 2-RDM of a many-electron atom or molecule are directly computed. The basic variable of many-electron quantum mechanics is typically chosen to be the N-electron wave function where N is the number of electrons in the quantum system. In 2-RDM methods, however, the 2-RDM of an atom or molecule is directly computed rather than the N-electron wave function. The 2-RDM must be constrained by nontrivial conditions to ensure that it represents an N-electron density matrix. Such constraints are known as N-representability conditions. In the parametric 2-RDM method, the 2-RDM is parameterized in terms of its lowest order components. Applications of the parametric methods have been made to computing the energetic stability of oxywater, the relative energies of the cis and trans isomers of carbonic acid, the rotational barrier between the cis and trans isomers of diazene, and the stability of olympicene and its isomers.
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