Modeling Electron Dynamics with Real Time TDDFT: Environment Effects and QM-MM Contribution

MORZAN, URIEL; DAMIAN A. SCHERLIS; GONZALEZ LEBRERO, MARIANO CAMILO

Conferencia; Gordon Conference; 2013

University of New England

In this poster we present an efficient GPU optimized real time implementation of the Time Dependent Density Functional Theory (RT-TDDFT) based on our DFT code for Gaussian basis sets. This implementation is validated against linear-response TDDFT and experimental results for a series of molecules subjected to electric pulses. We also present our QM-MM implementation 3 which combines the Amber force field with the TDDFT scheme,to model environment effects. Our results indicate that the inclusion of an MM subsystem can considerably improve the agreement with experiments at a relatively small computational cost. The QM-MM scheme not only allows for a more realistic exploration of the conformational space, but also the inclusion of environment effects that modify the electron dynamics.