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Title

Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts

Authors
Savin, Andreas
Published in Wesolowski, Tomasz A. ; Wang, Yan Alexander. Recent Progress in Orbital-free Density Functional Theory: World Scientific. 2013, p. 275-295
Collection Recent Advances in Computational Chemistry; 6
Abstract The one-electron equation for orbitals embedded in frozen electron density (Eqs. 20-21 in [Wesolowski and Warshel, J. Phys. Chem, 97 (1993) 8050]) in its exact and approximated version is solved for an analytically solvable model system. The system is used to discuss the role of the embedding potential in preventing the collapse of a variationally obtained electron density onto the nucleus in the case when the frozen density is chosen to be that of the innermost shell. The approximated potential obtained from the second-order gradient expansion for the kinetic energy prevents such a collapse almost perfectly but this results from partial compensation of flaws of its components. It is also shown that that the quality of a semi-local approximation to the kinetic-energy functional, a quantity needed in orbital-free methods, is not related to the quality of the non-additive kinetic energy potential - a key component of the effective embedding potential in one-electron equations for embedded orbitals.
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ISBN: 978-981-4436-72-4
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Research group Groupe Wesolowski
Citation
(ISO format)
WESOLOWSKI, Tomasz Adam, SAVIN, Andreas. Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts. In: Wesolowski, Tomasz A. ; Wang, Yan Alexander (Ed.). Recent Progress in Orbital-free Density Functional Theory. [s.l.] : World Scientific, 2013. p. 275-295. (Recent Advances in Computational Chemistry; 6) https://archive-ouverte.unige.ch/unige:28400

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Deposited on : 2013-06-05

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