calque

Workshops

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
   EPFL on iPhone
   Visa requirements

Separation of dynamic and nondynamic correlation

Eduard Matito
Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain AND Euskal Herriko Unibertsitatea (UPV/EHU), P.K. 1072, 20080 Donostia, Euskadi, Spain

Coauthor(s) : Eloy Ramos-Cordoba[1,2,3], Mauricio Rodríguez-Mayorga[1,2,4], Mireia Via-Nadal[1,2], Pedro Salvador[4]
[2] Donostia International Physics Center, Euskadi, Spain, [3] IKERBASQUE, Basque Foundation for Science, Bilbao, Spain, [3] University of California, Berkeley. United States, [4] Univ. Girona, Catalonia, Spain

Abstract

The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods such as hybrid, range- separated [1] or local methods [2]. In this work we split the correlated part of the pair density into two correlation functions that account for nondynamic and dynamic correlation effects [3]. These functions are used in a two-electron model, giving rise to dynamic and nondynamic cor- relation functions that (i) depend only on natural orbitals and their occupancies, (ii) can be straightforwardly decomposed into orbital contributions, and (iii) admit a local form [4] (see Fig. 1). Finally, using the same strategy we present a separation of the Coulomb Hole into dy- namic and nondynamic correlation. The long-range part of the dynamic-correlation hole can be used to identify dispersion interactions[5] as confirmed by perturbation analysis [6]. These expressions can aid in the development of density matrix functional theory (DMFT), density functional theory (DFT) and the development of local hybrid methods.



References

[1] A. Savin, Int. J. Quant. Chem. 34 59 (1988).
[2] R. Zalesny, M. G. Papadopoulos, P. G. Mezey and J. Leszczysnki, Linear Scaling Techniques in Comp. Chemistry and Physics. (Springer, 2011).
[3] E. Ramos-Cordoba, P. Salvador, E. Matito, Phys. Chem. Chem. Phys. 18 24105 (2016).
[4] E. Ramos-Cordoba, E. Matito, J. Chem. Theory Comput. 13 2705 (2017).
[5] M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba, E. Matito, in preparation.
[6] M. Via-Nadal, M. Rodríguez-Mayorga, E. Matito, in preparation.