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CATEGORIES:Theoretical Physics Seminars
SUMMARY:Solving the time-dependent Schroedinger Equation f
or polyatomic systems - Dr Graham Worth\, Chemistr
y Dept.\, U of Birmingham
DTSTART:20100211T134500Z
DTEND:20100211T150000Z
UID:TALK159AT
URL:/talk/index/159
DESCRIPTION:The computational resources required to solve the
time-dependent Schroedinger \nequation typically s
cale exponentially with the number of degrees of f
reedom \nto be described. As a result standard tec
hniques\, such as using a basis set \nexpansion\,
are restricted to treating 3 or 4 atoms. This is n
ot enough for the \nneeds of studying systems of i
nterest to the vast majority of chemists. The \nde
velopment of the multi-configurational time-depend
ent Hartree method allows \nus to treat of the ord
er of 10-20 degrees of freedom completely\, and r
ecent \ndevelopments promise the inclusion of an e
nvironment to allow even larger \nsystems to be ac
cessed. Of particular interest to me are laser spe
ctroscopy \nexperiments which are able to provide
information on dynamical processes that \noccur af
ter photoexcitation. The results of these experime
nts\, especially on \npolyatomic molecules\, are
often hard to interpret without computer \nsimulat
ions\, and full quantum dynamics calculations oft
en cannot be avoided \ndue to the presence of non-
adiabatic effects in which the nuclear and \nelect
ronic motions are coupled. Examples will be given
to demonstrate the type \nof information that can
be obtained.
LOCATION:Theory Library
CONTACT:Dr Dimitri M Gangardt
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