Parametric 2-RDM Method
Copyright (c) A. S. Valentine and D. A. Mazziotti 2019
The parametric 2-RDM method computes the ground-state energy of an atom or molecule as a functional of a parameterized two-electron reduced density matrix (2-RDM). The default parameterization was derived by D. A. Mazziotti in Ref. [1]. Additional information and applications are available in Refs. [2-9].
Selected References
[1] D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008). "Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function"
[2] D. A. Mazziotti, Phys. Rev. A 81, 062515 (2010). "Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications"
[3] A. Sand, C. A. Schwerdtfeger, and D. A. Mazziotti, J. Chem. Phys. 136, 034112 (2012). "Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene"
[4] A. J. Valentine and D. A. Mazziotti, J. Phys. Chem. A 117, 9746-9752 (2013). "Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers"
[5] J. J. Foley IV and D. A. Mazziotti, J.Phys. Chem. A 117, 6712 (2013). "Cage versus prism: electronic energies of the water hexamer"
[6] A. L. McManus, E. P. Hoy, and D. A. Mazziotti, Phys. Chem. Chem. Phys. 17, 12521-12529 (2015). "Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals"
[7] E. P. Hoy, D. A. Mazziotti, and T Seideman, J. Chem. Phys. 147, 184110 (2017). "Development and Application of a 2-electron Reduced Density Matrix Approach to Electron Transport via Molecular Junctions"
[8] A.J.S. Valentine and D. A. Mazziotti, Chem. Phys. Lett. 685, 300-304 (2017). "Analytical Nuclear Derivatives for the Parametric Two-electron Reduced Density Matrix Method"
[9] C. C. Forgy, A. W. Schlimgen, and D. A. Mazziotti, Mol. Phys. 116, 1364-1368 (2018). "Effects of nitrogenous substituent groups on the benzene dication"