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Mathematical Methods in Quantum Chemistry

dc.date.accessioned2019-10-24T14:19:31Z
dc.date.available2019-10-24T14:19:31Z
dc.date.issued2011
dc.identifier.urihttp://publications.mfo.de/handle/mfo/3247
dc.description.abstractThe field of quantum chemistry is concerned with the analysis and simulation of chemical phenomena on the basis of the fundamental equations of quantum mechanics. Since the ‘exact’ electronic Schrödinger equation for a molecule with $N$ electrons is a partial differential equation in 3$N$ dimension, direct discretization of each coordinate direction into $K$ gridpoints yields $K^{3N}$ gridpoints. Thus a single Carbon atom ($N = 6$) on a coarse ten point grid in each direction ($K = 10$) already has a prohibitive $10^{18}$ degrees of freedom. Hence quantum chemical simulations require highly sophisticated model-reduction, approximation, and simulation techniques. The workshop brought together quantum chemists and the emerging and fast growing community of mathematicians working in the area, to assess recent advances and discuss long term prospects regarding the overarching challenges of (1) developing accurate reduced models at moderate computational cost, (2) developing more systematic ways to understand and exploit the multiscale nature of quantum chemistry problems. Topics of the workshop included: • wave function based electronic structure methods, • density functional theory, and • quantum molecular dynamics. Within these central and well established areas of quantum chemistry, the workshop focused on recent conceptual ideas and (where available) emerging mathematical results.
dc.titleMathematical Methods in Quantum Chemistry
dc.rights.licenseDieses Dokument darf im Rahmen von § 53 UrhG zum eigenen Gebrauch kostenfrei heruntergeladen, gelesen, gespeichert und ausgedruckt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden.de
dc.rights.licenseThis document may be downloaded, read, stored and printed for your own use within the limits of § 53 UrhG but it may not be distributed via the internet or passed on to external parties.en
dc.identifier.doi10.14760/OWR-2011-32
local.series.idOWR-2011-32
local.subject.msc81
local.subject.msc65
local.sortindex687
local.date-range26 Jun - 02 Jul 2011
local.workshopcode1126
local.workshoptitleMathematical Methods in Quantum Chemistry
local.organizersGero Friesecke, München; Peter Gill, Canberra
local.report-nameWorkshop Report 2011,32
local.opc-photo-id1126
local.publishers-doi10.4171/OWR/2011/32
local.ems-referenceFriesecke Gero, Gill Peter: Mathematical Methods in Quantum Chemistry. Oberwolfach Rep. 8 (2011), 1769-1843. doi: 10.4171/OWR/2011/32


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