Harbola, Manoj K. ; Sen, K. D. (2002) Improved Becke88 and PW91 exchange potentials Journal of Physics B: Atomic, Molecular and Optical Physics, 35 (22). pp. 4711-4718. ISSN 0953-4075
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Official URL: http://iopscience.iop.org/0953-4075/35/22/312
Related URL: http://dx.doi.org/10.1088/0953-4075/35/22/312
Abstract
A method is proposed whereby the exchange potential corresponding to an approximate exchange energy functional is obtained directly from its energy density. This obviates the need to take the functional derivative of the functional, thus circumventing the difficulties, and errors in the potential, associated with it. We demonstrate the accuracy of this method by presenting the results of a self-consistent calculation performed with both the Becke88 and the PW91 functionals modified accordingly.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Institute of Physics. |
| ID Code: | 44998 |
| Deposited On: | 24 Jun 2011 13:49 |
| Last Modified: | 24 Jun 2011 13:49 |
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