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Use of Quantum Trajectories in Computational Molecular Bioscience

DOI: 10.4236/cmb.2014.41002, PP. 25-27

Keywords: Quantum Trajectory, Exchange-Correlation, Pauli Exclusion Principle

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Abstract:

A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational capability which has been available for decades in classical dynamics.

References

[1]  Ritchie, B. (2011) Quantum Molecular Dynamics. International Journal of Quantum Chemistry, 111, 1-7. http://dx.doi.org/10.1002/qua.22371
[2]  Ritchie, B. and Weatherford, C.A. (2013) Quantum-Dynamical Theory of Electron Exchange Correlation. Advances in Physical Chemistry, 2013, 497267.
[3]  James, H.M. and Coolidge, A.S. (1933) The Ground State of the Hydrogen Molecule. The Journal of Chemical Physics, 1, 835.
http://dx.doi.org/10.1063/1.1749252

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