Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

MORZAN, URIEL N.; RAMIREZ, FRANCISCO F.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.

Conferencia; Material Challenges in Devices for Fuel Solar Production and Employ-ment.International Center of Theoretical Physics (ICTP). Trieste.Italia (2014); 2014

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. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment to model environment effects.This implementation is validated against linear-response TDDFT and experimental results for a series of molecules subjected to electric pulses. The methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.