A self-consistent field quantum hydrodynamic approach for molecular clusters

The Journal of Physical Chemistry. a
Sean W Derrickson, Eric R Bittner

Abstract

We present a novel self-consistent orbital-free method useful for quantum clusters. The method uses a hydrodynamical approach based on the de Broglie-Bohm description of quantum mechanics to satisfy an orbital-free density functional-like Euler-Lagrange equation for the ground state of the system. In addition, we use an information theoretical approach to obtain the optimal density function derived from a series of statistical sample points in terms of density approximates. These are then used to calculate an approximation to the quantum force in the hydrodynamic description. As a demonstration of the utility and flexibility of the approach, we compute the lowest-energy structures for small rare-glass clusters of argon and neon with 4, 5, 13, and 19 atoms. Extension to more complex systems is straightforward.

References

Jun 11, 2005·The Journal of Chemical Physics·Cristian PredescuVladimir A Mandelshtam
Sep 17, 2005·The Journal of Chemical Physics·Chi Zhang, R Stephen Berry

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Citations

Jul 23, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Jason DeckmanVladimir A Mandelshtam
Nov 19, 2009·The Journal of Physical Chemistry. a·Eric R BittnerDonald J Kouri
Aug 7, 2007·The Journal of Physical Chemistry. a·Sean W Derrickson, Eric R Bittner

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