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Under a general coordinate transformation, the exchange hole can be made localized, as shown by Springborg [Chem. Phys. Lett. 308, 83 (1999)]. While the conventional or untransformed hole is reference...
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We report the extension of our Slater-type orbital (STO) basis code for density functional theory (DFT) calculations to include "exact exchange," so that Hartree–Fock and hybrid DFT cal...

Estimating Bohm's quantum force using Bayesian statistics

J. Chem. Phys. 119, 6465 (2003); doi:10.1063/1.1604772

Issue Date: 1 October 2003

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Jeremy B. Maddox and Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204
In this paper we develop an approximate methodológy for estimating the multidimensional quantum density associated with a statistical bundle of de Broglie–Bohm trajectories. The quantum density is constructed as a discrete sum of nonequivalent Gaussian components. We incorporate the ideas of Bayesian statistical analysis and an expectation-maximization procedure to compute an approximate quantum force that drives the statistical ensemble quantum trajectories. ©2003 American Institute of Physics.
History: Received 28 April 2003; accepted 8 July 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/6465/1
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KEYWORDS and PACS

Keywords
PACS
  • 05.30.Ch
    Quantum ensemble theory
  • 02.50.-r
    Probability theory, stochastic processes, and statistics
  • YEAR: 2003

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ISSN:
0021-9606 (print)   1089-7690 (online)
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