Séminaire du laboratoire de Chimie Physique

Séminaire du laboratoire de Chimie Physique
“Auxiliary density perturbation theory for electrons and other particles”
MERCREDI 22 OCTOBRE 2014, à 14 h 00, salle Magat, bâtiment 349
par Roberto Flores-Moreno, Departamento de Química, Universidad de Guadalajara
Blvd. Marcelino García Barragán 1421, Guadalajara Jal. C.P. 44430, México
After 10 years of its initial formulation, auxiliary density perturbation theory (ADPT) has
been applied on the calculation of polarizabilities [1], magnetizabilities, vibrational
frequencies, Fukui functions [2] and other related molecular properties [3] (Figure 1). It
is a general purpose tool for the computation of linear response of electronic density
that emerged from the combination of McWeeny's self-consistent perturbation approach
[4] with auxiliary density functional theory.
Recent developments of methods based on the multiparticle approach [5,6] suggest that
it is good time to merge ADPT with them. In this talk we discuss the possibility of
developing ADPT calculations for the any-particle molecular orbital approach.
Figure 1: Linear response of Shannon's entropy computed by ADPT
References:
[1] R. Flores-Moreno, A. M. K oster, J. Chem. Phys. 128, 134105 (2008).
[2] R. Flores-Moreno, J. Melin, J. V. Ortiz, G. Merino, J. Chem. Phys. 129, 224105 (2008).
[3] K. Pineda-Urbina, R. D. Guerrero, A. Reyes, Z. Gomez-Sandoval, R. Flores-Moreno, J. Mol. Mod. 19,
1677 (2013).
[4] R. McWeeny, Phys. Rev. 126, 1028 (1962).
[5] F. Moncada, E. F. Posada, R. Flores-Moreno, A. Reyes, Chem. Phys. 400 103 (2012).
[6] M. A. Diaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, R. Flores-Moreno, J. Chem. Phys. 138 194108
(2013).
Contact : communication Laboratoire de Chimie Physique,
Eve RANVIER, tél. : 01 69 15 66 93, [email protected]