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Electron-Pair Densities with Time-Dependent Quantum Monte Carlo

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 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Atomic and Molecular Physics Hindawi Publishing Corporation

Electron-Pair Densities with Time-Dependent Quantum Monte Carlo

Journal of Atomic and Molecular Physics , Volume 2013 (2013) – Jul 28, 2013

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Publisher
Hindawi Publishing Corporation
Copyright
Copyright © 2013 Ivan P. Christov.
ISSN
2314-8039
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Journal of Atomic and Molecular PhysicsHindawi Publishing Corporation

Published: Jul 28, 2013

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