Please join us this Wednesday Oct. 20, we have our second GBA Theochem
seminar of the semester at MIT, room 56-154, from 4 to 6 pm (
http://people.bu.edu/theochem/schedule.html). The speaker is Prof. Neepa
Maitra. Here's an abstract of her talk.
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* Excitations and Dynamics in Time-Dependent Density Functional Theory: The
Fun of Functional Development*
*Neepa Maitra, Hunter College of the City University of New York.*
TDDFT has become a method of choice for the calculation of
electronic excitations, response, and spectra in molecules,
clusters and solids. The theory applies also to electron dynamics in strong
fields, where it is particularly of interest, given that wavefunction
methods to solve the dynamics of more than two electrons is prohibitively
expensive. However, state of the art
functional approximations have difficulties in capturing some of the
most interesting dynamical phenomena, including electronic quantum control,
and non-sequential double-ionization. Although in the response regime TDDFT
has achieved an unprecedented balance between accuracy and efficiency, here
there are also certain
applications for which the commonly used functional approximations fail, for
example charge-transfer excitations, and multiple-excitations.
In this talk, we review the fundamentals behind the theory,
discuss some topical applications and striking successes, point to
the current challenges and failures for the usual functional
approximations in both the linear response and strong-field
regimes, and discuss the development of improved functional
approximations.
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