Hi everybody,
Loren's talk tomorrow will cover two topics:
Active Space RDM Theory: Multireference Correlation in Chemical and
Biological Systems
and
Time Dependent CIS for Strong Field Processes
Here is his abstract:
I will first discuss the theories of active spaces and variational 2-RDM
calculations. Then, I will show how by applying variational 2-RDM
calculations to the active space, we obtain a polynomially scaling method
which is applicable to active spaces larger than CASSCF, which are still
treated in a complete fashion. As examples, I will present systems of aryne
chains as well as dioxetanone, a system with a conical intersection which is
the light emitting portion of firefly luciferin.
For the strong field TDCIS portion of the talk, I will present the technical
details of the grid-based atomic Hartree-Fock and TDCIS calculations for
closed-shell atoms. I will also present the most recent results for such
systems which concentrate on the calculation of high harmonic generation
spectra.
Best
Johannes
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Dr. Johannes Hachmann
Postdoctoral Fellow
Aspuru-Guzik Research Group
Harvard University
Department of Chemistry and Chemical Biology
12 Oxford St, Rm M104A
Cambridge, MA 02138
USA
eMail: jh(a)chemistry.harvard.edu
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