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Last Updated: 06/08/2015

Website designed by: Cassie Liu

Parametric Two-electron Reduced Density Matrix Theory (p2-RDM)



Introduction to p2-RDM | Downloading p2-RDM | Using p2-RDM | Feedback



Introduction of p2-RDM


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.


The p2-RDM's main features are:



We presented the technique in:




Downloading p2-RDM


If you would like to install a copy of the code on your computer, please send your name, your mailing address, your intended use (a short sentence or two), and your computer architecture in an e-mail to David Mazziotti (rdmchem@gmail.com).



Using p2-RDM


A manual is available with the code.



Feedback


Please address feedback about the programs or theory to David Mazziotti (rdmchem@gmail.com).
We are open to suggestions, extensions, and collaborations on application projects.



-David Mazziotti