Simulation of Resonant Excitation of Water using RT-TTDDFT

This may be one of the most scientific simulations on this sub. The simulation was done using the real time-time dependent density functional theory where the electronic density of the system is evolved in time.

The blue isosurfaces represent the deviation of the electron density from the ground state. In other words it is the difference of the excited state density and ground state density.

I performed the quantum chemistry simulations using TURBOMOLE and the simulation was visualized using Unity gaming engine.

Full video: https://youtu.be/JjzBuAb1MZM

Hope you like it!

Relevant research articles of mine for this simulation:

Sharma, M, Mishra D. J. Appl. Cryst. (2019). 52, 1449-1454 https://doi.org/10.1107/S1600576719013682

Müller, C, Sharma, M, Sierka, M. J Comput Chem. 2020; 41: 2573– 2582. https://doi.org/10.1002/jcc.26412