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

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Sharma,  Sangeeta
Theory, Fritz Haber Institute, Max Planck Society;

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Eich,  Florian G.
Fritz Haber Institute, Max Planck Society;

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0812.4594v1.pdf
(Preprint), 128KB

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Citation

Lathiotakis, N. N., Sharma, S., Dewhurst, J. K., Eich, F. G., Marques, M. A. L., & Gross, E. K. U. (2009). Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas. Physical Review A, 79(4): 040501(R). doi:10.1103/PhysRevA.79.040501.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-F97E-8
Abstract
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.