Expanding the boundaries of the quantum-classical simulations using GPUs and electronic dynamics.

GONZALEZ LEBRERO, MARIANO CAMILO

San Carlos de Bariloche

Congreso; V Argentinian Conference of Bioinformatics and Computational Biology; 2014

Asociación argentina de bioinformática y biología computacional

The use of hybrid quantum-classical (QM / MM) simulation tools has proved useful for the response to questions in the field of chemistry and biochemistry. Proof of this is that it has been awarded with the Nobel Prize in Chemistry the main developers of thease techniques. The QM / MM current applications seek to describe the nuclear dynamics maintaining the electronic structure in the ground state. This approach does not allow the treatment of conditions in which electronic dynamics are relevant, for example in interaction with light and derived processes; electron transfer; among others. In this talk I will present the results of our efforts in order to expand the boundaries of the systems / processes for which these techniques can be applied. In particular I will focus on the use of GPUs to achieve simulate large systems at an affordable computational cost and the resent implementation of methods of electronic and electronic-nuclear dynamics based on the Real Time-Time Dependent Density Functional Theory (RT -TDDFT) scheeme.