How to construct rigorous wave-function/density-functional hybrids?

Julien Toulouse
Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France

Mercredi 2 Mai 2018, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

After briefly reviewing standard Kohn-Sham density-functional theory, I will explain how to construct rigorous wave-function/density-functional hybrids based on:
- a linear separation of the electron-electron interaction [1],
- a range separation of the electron-electron interaction [2],
- a combination of the above two separations [3].

I will show tests of these approaches for the calculation of atomization energies, reaction barrier heights, and intermolecular interaction energies. I will primarily focus on hybrids combining second-order Møller-Plesset perturbation theory (MP2) and density functionals (i.e., the so-called double hybrids). If time permitted, I will also show some results obtained by replacing MP2 by random-phase approximations (RPA) [4,5] or multiconfiguration self-consistent-field (MCSCF) [6,7].
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References :
[1] K. Sharkas, J. Toulouse, and A. Savin J. Chem. Phys. 2011, 134, 064113.
[2] J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse Phys. Rev. A 2005, 72, 012510.
[3] C. Kalai, and J. Toulouse J. Chem. Phys. 2018, 148, 164105.
[4] J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. Ángyán J. Chem. Phys. 2011, 135, 084119.
[5] B. Mussard, P. Reinhardt, J. G. Ángyán, and J. Toulouse J. Chem. Phys. 2015, 142, 154123.
[6] K. Sharkas, A. Savin, H. J. Aa. Jensen, and J. Toulouse J. Chem. Phys. 2012, 137, 044104.
[7] E. D. Hedegård, J. Toulouse, and H. J. Aa. Jensen arXiv:1711.03882.