STSM by Jan Franz, Faculty of Applied Physics and Mathematics, Gdansk University of Technology, with Graham Worth, University of Birmingham.
On February 2nd, 2014 (14 days)
From POLAND to UNITED KINGDOM
Simulations of the photodissociation of amino acids
The goal of this project is to set up a computational framework which will enable us to simulate the photodissociation of amino acids and other molecules of biological interest. Ultimately these simulations should contribute to the ongoing discussions about the origin of homochirality in the building blocks of living organisms and about the origin of life.
The first aim of this mission was to familiarise with the Multi Configuration Time Dependent Hartree (MCTDH) method to solve the time-dependent Schrödinger equation for multi-dimensional multi-state problems. The second aim was to set up quantum chemistry calculations to compute the parameters of the effective vibronic Hamiltonian used in the MCTDH simulations.
Some initial test calculations of the photodynamics of alanine have been performed. The figure shows the population of the three lowest-lying electronically excited states as a function of time after excitation into the third excited state. We will continue to collaborate on this project.