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UID:DSC-21495
DTSTART;TZID=Europe/Berlin:20241119T130000
SEQUENCE:1731998168
TRANSP:OPAQUE
DTEND;TZID=Europe/Berlin:20241119T140000
URL:https://www.dresden-science-calendar.de/calendar/en/detail/21495
LOCATION:IFW\, Helmholtzstraße 2001069 Dresden
SUMMARY:Adamo: Nonempirical DFT models: better performances with more  theo
 retical constraints
CLASS:PUBLIC
DESCRIPTION:Speaker: Prof. Dr.  Carlo Adamo\nInstitute of Speaker: Chimie P
 arisTech\, PSL Research University\, CNRS Paris\nTopics:\n\n Location:\n  
 Name: IFW (A1E.10\, Hörsaal\, IFW Dresden)\n  Street: Helmholtzstraße 20
 \n  City: 01069 Dresden\n  Phone: \n  Fax: \nDescription: Modern computati
 onal approaches based on Density Functional Theory (DFT) provide valuable 
 answers for most of the chemical problems to which they are applied\, and 
 this success well correlates with their widespread use. Despite these achi
 evements\, DFT still faces some challenges that cannot be ignored in view 
 of their relevance in Chemistry and Physics. Among others\, noncovalent in
 teractions and charge transfer excitations can be mentioned. In order to d
 eal with these problems and further expand the domain of applicability of 
 DFT\, better performing exchange-correlation functionals are systematicall
 y proposed. They can be classified into two broad families\, following the
  procedure used for their construction. The first family is composed by se
 mi-empirical approaches\, that is by all the functionals whose internal co
 efficients are determined by an error minimization procedure with respect 
 to external reference datasets. By opposition\, the second family contains
  nonempirical functionals whose coefficients are fully determined on the b
 asis of theoretical arguments. In this talk we describe our non-empirical 
 approach which\, starting from well-defined theoretical considerations\, a
 llows for the definition of new functionals whose performances are compara
 ble with those obtained by semi-empirical approaches. Discussion of select
 ed cases\, including ground and excited states properties\, not only shows
  the large domain of applicability of non-empirical functionals\, but also
  underlines how increasing the number of theoretical constrains induces an
  improvement of the numerical performances.
DTSTAMP:20260414T203047Z
CREATED:20241114T063512Z
LAST-MODIFIED:20241119T063608Z
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