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PRODID:-//Memento EPFL//
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SUMMARY:Multi-center decomposition of molecular densities: a mathematical 
 perspective
DTSTART:20220609T101500
DTEND:20220609T111500
DTSTAMP:20260916T052750Z
UID:4c998deed3aa377ae9e5172e2f925e805801684ccc55d138831e6595
CATEGORIES:Conferences - Seminars
DESCRIPTION:Virginie Ehrlacher (CERMICS)\nThe aim of this talk is to prese
 nt from a mathematical perspective some existing schemes to partition a mo
 lecular density\ninto several atomic contributions\, with a specific focus
  on Iterative Stockholder Atom (ISA) methods. We will present a\nunified m
 athematical framework to describe the latter family of methods and present
  a new scheme\, named L-ISA (for linear\napproximation of ISA). Several im
 portant mathematical properties of the ISA and L-ISA minimization problems
  will be\npresented. In particular\, it can be shown that the so-called IS
 A algorithms can be viewed as alternating minimization\nschemes\, which wa
 s not known before and in turn enables us to obtain new convergence result
 s for these numerical methods.\nSpecific mathematical properties of the IS
 A decomposition for diatomic systems are also presented. Comparisons of\nd
 ifferent numerical schemes on several molecules will be presented\, as wel
 l as advantages and drawbacks of each approach.\nThis is joint work with E
 ric Cancès\, Benjamin Stamm\, and Robert Benda.
LOCATION:SG 0213 https://plan.epfl.ch/?room==SG%200213
STATUS:CONFIRMED
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