Variational reduced-density-matrix theory applied to the potential energy surfaces of carbon monoxide in the presence of electric fields

The Journal of Physical Chemistry. a
Gergely Gidofalvi, David A Mazziotti

Abstract

The variational optimization of the energy with respect to the two-electron reduced-density matrix (2-RDM), constrained by N-representability conditions, can determine the shape of molecular potential energy surfaces with useful accuracy. In this paper, we apply the 2-RDM method with a first-order optimization algorithm [Mazziotti, D. A. Phys. Rev. Lett. 2004, 93, 213001] to investigating the potential energy surfaces of carbon monoxide in the presence and absence of an electric field. Two beneficial characteristics of the 2-RDM method for computing potential energy surfaces include the following: (i) its ability to capture multireference effects without specifying any reference wave function or density matrix and (ii) its guarantee of a global energy minimum in the variational optimization. The 2-RDM method produces electronic ground-state energies with similar accuracy at equilibrium and nonequilibrium geometries in both the presence and the absence of the electric field. Computed dipole moments are similar in accuracy to the values from the computationally expensive configuration interaction with single, double, triple, and quadruple excitations. These surfaces have important applications in quantum molecular control theory.

References

Feb 12, 1996·Physical Review Letters·H Nakatsuji, K Yasuda
Jul 21, 2004·The Journal of Chemical Physics·Tamas Juhasz, David A Mazziotti
Apr 20, 2005·The Journal of Chemical Physics·Gabriel G Balint-KurtiHerschel Rabitz
Apr 20, 2005·The Journal of Chemical Physics·Gergely Gidofalvi, David A Mazziotti
Sep 16, 2005·The Journal of Chemical Physics·Gergely Gidofalvi, David A Mazziotti

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Citations

Sep 18, 2007·The Journal of Chemical Physics·A Eugene DePrince, David A Mazziotti
Oct 18, 2006·The Journal of Chemical Physics·Gergely Gidofalvi, David A Mazziotti
Nov 15, 2006·The Journal of Chemical Physics·Tamás Juhász, David A Mazziotti
Jan 19, 2007·The Journal of Chemical Physics·Gergely Gidofalvi, David A Mazziotti
Jul 11, 2006·The Journal of Chemical Physics·John D FarnumDavid A Mazziotti

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