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DTSTAMP:20260415T133217
DTSTART:20140604T103000
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URL:https://murmitoyen.com/events/vanille/udem/detail/440195
LOCATION:Université de Montréal - Pavillon Roger-Gaudry\, 2900\, chemin d
 e la Tour\, Montréal\, QC\, Canada\, H3T 1J6
SUMMARY:Ongoing developments in BigDFT towards the ab-initio computation of
  resonant states - Alessandro Cerioni\, Laboratoire L_Sim du CEA de Grenob
 le\, France
DESCRIPTION:Ongoing developments in BigDFT towards the ab-initio computatio
 n of resonant states Alessandro Cerioni\, Laboratoire L_Sim du CEA de Gr
 enoble\, FranceWavefunctions obtained through Density Functional Theory (D
 FT) are customarily used as a starting point for many-body perturbation th
 eory computations based on one-particle Green's functions as well as in Ca
 sida's approach to linear response. Obtaining a reliable description of un
 occupied electronic states in finite systems (atoms\, molecules\, clusters
 ) is quite a challenge\, as the density of states is not homogeneous acros
 s any given energy range and it depends on the simulation box size in an i
 nconvenient way. Yet\, electronic excited states in a given energy interva
 l can be described by few (discrete) resonant states instead of many (in p
 rinciple infinite) continuum states.

Work is in progress toward enabl
 ing the computation of such resonant states in the BigDFT code\, a high-pe
 rformance open-source implementation of DFT in real-space adopting Daubech
 ies wavelets as basis set. In my presentation\, I will give an overview of
  present capabilities of BigDFT\, introduce the complex scaling method and
 \, finally\, discuss a couple of methods for the iterative extraction of r
 esonant states.Cette conférence est présentée par le RQMP Versant Nord 
 du Département de physique de l'Université de Montréal et le Départ
 ement de génie physique de Polytechnique Montréal.
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