IQUIFIB   02644
INSTITUTO DE QUIMICA Y FISICOQUIMICA BIOLOGICAS "PROF. ALEJANDRO C. PALADINI"
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Development and use of efficient hybrid QM/MM simulation schemes
Autor/es:
GONZALEZ LEBRERO, MARIANO CAMILO
Lugar:
Salto
Reunión:
Congreso; Latin American Crosstalk In Biophysics And Physiology; 2015
Resumen:
The simulation techniques based on a hybrid quantum / classical scheme (QM / MM) has allowed the study of various phenomena of great relevance in biophysics. However the quality of the results obtained and the system to apply it is limited by the high computational cost.In this talk I will present the efforts of an interdisciplinary team in developing LIO[1]⁠, a software for quantum simulation (QM) based on the density functionals theory (DFT) and some examples of applications.This software was developed explicitly for perform hybrid simulations QM / MM and is able to exploit the computing power present in the latest generation graphics processors (GPUs) and multiprocessor, obtaining a dramatic improvement in computing time.Also I will introduce the implementation of simulation techniques based on real time-time dependent DFT, while allowing simulate the temporal evolution of the electron density[2]⁠. This method can address the study of processes were previously closed, as the interaction with light and electron transfer among others.Finally I will present applications of this software in the study of reactive systems, simulation of multivalent ions and electronic and vibrational spectroscopy.