Dear group,
Just a reminder that we have a special group meeting @ 12pm Oct 10
(tomorrow) in the Division Room. Prof. Luis Montero Cabrera will be
speaking about his work. Pizza will be served for lunch.
*Abstract*:
"Wave functions of nanoscopic systems and their excitonic properties by the
Coulomb-exchange term"
Approximate Hartree – Fock Hamiltonians on the Neglect of Differential
Overlap (NDO) basis is revisited and rebuilt to allow combined terms in
order to improve the SCF convergence and resulting calculated properties of
nanoscopic molecular systems. The simplicity of formulae for electronic
integrals allows the calculation of very large systems in comparison with
other quantum methods. The main improvements are all based on variational
improvements both originated in the large implicit basis sets because the
nature of most nanoscopic systems and the unlimited number of terms in
configuration interactions of single excited determinants (CIS) that
provide multielectronic state wave functions and densities of variationally
optimized excited states. Reliable properties can be calculated in the case
of fullerene clusters, single walled nanotubes, large condensed
hydrocarbons and even proteins. Some derived properties as exciton binding,
by the Coulomb-exchange term after CIS are also used to interpret results
and predicting properties of interesting nanoscopic systems.
Sincerely,
Cynthia
Cynthia M. Chew
Faculty Assistant | Aspuru-Guzik Research Group
Department of Chemistry and Chemical Biology | Harvard University
12 Oxford Street | Cambridge, MA 02138
617.496.1716 office | 617.496.9411 fax
http://aspuru.chem.harvard.edu/
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