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Electron-Pair Densities with Time-Dependent Quantum Monte Carlo
Author(s) -
Ivan P. Christov
Publication year - 2013
Publication title -
journal of atomic and molecular physics
Language(s) - English
Resource type - Journals
ISSN - 2314-8039
DOI - 10.1155/2013/424570
Subject(s) - pauli exclusion principle , physics , coulomb , quantum monte carlo , electron , quantum mechanics , quantum , spin (aerodynamics) , monte carlo method , statistics , mathematics , thermodynamics
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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