International Workshop on 'New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement'

September 26, 2017 to September 29, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Recent advances in NOF theory

Ion Mitxelena
Universidad del PaĆ­s Vasco-Euskal Herriko Univertsitatea and Donostia International Physics Center, Spain

Coauthor(s) : M. Piris[2]
[2] Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain


General expressions for analytic gradients with respect to nuclear motion are derived for NOFT [1,2], in such a way that resulting equations do not require resorting to linear-response theory. Recently published PNOF7 [3] is used to yield accurate equilibrium geometries in agreement with experimental data. The latter is also tested by using the 2-, 4- and 6-sites Hubbard model, together with a set of commonly used NOFs [4,5]. Encouraging results point out the importance of imposing (2,2)-positivity N-representability conditions on the 2-RDM [6] in order to obtain accurate and consistent results, as well as the balanced treatment of static and dynamic electron correlation.


[1] M. Piris, in D. A. Mazziotti (ed.), Reduced-Density-Matrix Mechanics: with applications to many-electron atoms and molecules, chap. 14, pp. 387-427 (2007).
[2] I. Mitxelena and M. Piris, J. Chem Phys. 146 014102 (2017).
[3] Submitted.
[4] E. Kamil et al., Phys. Rev. B 93 085141 (2016).
[5] S. Di Sabatino et al., J. Chem Phys. 143 024108 (2015).
[6] D. A. Mazziotti, Phys. Rev. Lett. 108 263002 (2012).