Title:	Modelling ultra fast charge migration in proteins
DNr:	SNIC 2014/1-20
Project Type:	SNIC Medium Compute
Principal Investigator:	Carl Caleman <carl.caleman@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2014-10-31 – 2015-11-01
Classification:	10302 10603 10407
Homepage:	http://uquantchem.com/uquantchem.html
Keywords:

Abstract

The project aims to use first principles calculations, both time dependent and time independent, to analyze free electron laser experiments performed on different organic molecules such as amino acids and protein complexes. Here new computational first principles based methods will be developed and utilized in order to better understand the sample destruction occurring in the free electron laser experiments, with the ultimate goal to optimize the resolution of these experiments. We will study the time dependence of both the nuclear degrees of freedom and the electronic degrees of freedom will be taken into account by merging time dependent density functional theory with first principles molecular dynamics. This will enable us to go beyond the adiabatic approximation and study how excited states affect the rate of the sample destruction. Simulations will be supporting and guiding upcomming experiments at the xray free electron laser source, LCLS, in october where initial experiments using benzen containing molecules will be performed.