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Orbital-free embedding effective potential in analytically solvable cases

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Savin, Andreas
Published in Progress in Theoretical Chemistry and Physics. 2009, vol. 19, no. V, p. 311-326
Abstract The effective embedding potential introduced by Wesolowski and Warshel [J. Phys. Chem., 97 (1993) 8050] depends on two electron densities: that of the environment (n B ) and that of the investigated embedded subsystem (n A ). In this work, we analyze this potential for pairs n A and n B, for which it can be obtained analytically. The obtained potentials are used to illustrate the challenges in taking into account the Pauli exclusion principle.
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SAVIN, Andreas, WESOLOWSKI, Tomasz Adam. Orbital-free embedding effective potential in analytically solvable cases. In: Progress in Theoretical Chemistry and Physics, 2009, vol. 19, n° V, p. 311-326. https://archive-ouverte.unige.ch/unige:14990

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Deposited on : 2011-04-18

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