Electron-Pair Densities with Time-Dependent Quantum Monte Carlo

We use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb potential is used to modify the repulsion between the same spin electrons in...

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Published in:Journal of atomic and molecular physics 2013-01, Vol.2013 (2013), p.1-5
Main Author: Christov, Ivan P.
Format: Article
Language:English
Subjects:
Correlation
Coulomb friction
Density
Evolution
Exchange
Mathematical analysis
Molecular physics
Pauli exclusion principle
Screening
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description We use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb potential is used to modify the repulsion between the same spin electrons in physical space in order to comply with Pauli's exclusion principle. By calculating the electron-pair density for orthohelium, we found that the shape of the exchange hole can be controlled uniquely by a simple screening parameter. For parahelium the interelectronic distance, hence the Coulomb hole, results from the combined action of the Coulomb repulsion and the nonlocal quantum correlations. In this way, a robust and self-interaction-free approach is presented to find both the ground state and the time evolution of nonrelativistic quantum systems.
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source Wiley-Blackwell Open Access Collection; Publicly Available Content Database
subjects Correlation
Coulomb friction
Density
Evolution
Exchange
Mathematical analysis
Molecular physics
Pauli exclusion principle
Screening
title Electron-Pair Densities with Time-Dependent Quantum Monte Carlo
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