Functionals, Integrals, Spheres & Cusps (IRSAMC, 4 decembre 2017)


Pierre-François Loos,
LCPQ, Toulouse

LIEU : Salle de séminaire de l’IRSAMC - Bat. IIIr1-B4 - 3ème étage
DATE : lundi 4 décembre à 14h

Summary :
In this talk, I will summarise some of the projects we have been working on in the last few years. First, I will describe succinctly several studies we have been doing on model two-electron systems [1, 2], one-dimensional chemistry [3, 4], the uniform electron gas paradigm [5, 6] and density-functional methods [7–9]. In a second time, I will discuss some of the work we have performed on three- and four-electron integrals [10–12]. In particular, our strategy to bound rigorously and efficiently these many-electron integrals will be presented. Finally, I will present various lines of research we have been currently pursuing [13, 14].

References :
  • [1] P. F. Loos and P. M. W. Gill. Phys. Rev. Lett., 103:123008, 2009.
  • [2] P. F. Loos and P. M. W. Gill. Phys. Rev. Lett., 108:083002, 2012.
  • [3] P. F. Loos, C. J. Ball, and P. M. W. Gill. Phys. Chem. Chem. Phys., 17:3196, 2015.
  • [4] C. J. Ball, P. F. Loos, and P. M. W. Gill. Phys. Chem. Chem. Phys., 19:3987, 2017.
  • [5] P. F. Loos and P. M. W. Gill. J. Chem. Phys., 135:214111, 2011.
  • [6] P. F. Loos and P. M. W. Gill. WIREs Comput. Mol. Sci., 6:410, 2016.
  • [7] F. J. M. Rogers, C. J. Ball, and P. F. Loos. Phys. Rev. B, 93:235114, 2016.
  • [8] F. J. M. Rogers and P. F. Loos. J. Chem. Phys., 146:044114, 2017.
  • [9] P. F. Loos. J. Chem. Phys., 146:114108, 2017.
  • [10] G. M. J. Barca, P. F. Loos, and P. M. W. Gill. J. Chem. Theory Comput., 12:1725, 2016.
  • [11] G. M. J. Barca and P. F. Loos. J. Chem. Phys., 147:024103, 2017.
  • [12] G. M. J. Barca and P. F. Loos. Adv. Quantum Chem., in press.
  • [13] Y. Garniron, A. Scemama, P. F. Loos, and M. Caffarel. J. Chem. Phys., 147:034101, 2017.
  • [14] A. Scemama, Y. Garniron, M. Caffarel, and P. F. Loos. J. Chem. Phys., submitted.

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