Ground state densities from electron propagators: Optimized Thomas–Fermi approximation for short wavelength modes

Pratt, Lawrence R.; Hoffman, Gary G.; Harris, Robert A.
June 1990
Journal of Chemical Physics;6/1/1990, Vol. 92 Issue 11, p6687
Academic Journal
Electron densities obtained from a ground state path integral approach to density functional theory using a primitive Monte Carlo method display large statistical uncertainties when short wavelength fluctuations of the paths are considered directly. An optimized Thomas–Fermi approximation is developed to eliminate these degrees of freedom in a systematic and physically motivated fashion. Beyond improving the precision of the numerical results, this theoretical development permits a simple qualitative discussion of how the calculation pushes electron density into tunneling regions by iteratively renormalizing the Fermi wavelength appropriate to the remaining integrations which involve only long wavelength coordinates.


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