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Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas

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Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas
Λαθιωτάκης, Νεκτάριος N.
Gross, E. K. U.
Eich, F. G.
Sharma, S.
Dewhurst, J. K.
Marques, M. A. L.
Άρθρο σε επιστημονικό περιοδικό
2009-04
COLLEGE PK
An exchange-correlation energy functional involving fractional power of the one-body reduced density matrix [S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. K. U. Gross, Phys. Rev. B 78, 201103(R) (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of a large set of molecules and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.
Οπτική. Φώς (EL)
Optics. Light (EN)
electron gas
electron correlations
density functional theory
autoionisation
Physics, Atomic, Molecular & Chemical
English
American Physical Society
Physical Review A
https://creativecommons.org/licenses/by-nc-nd/4.0/deed.el
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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