Blanc Inter II SIMI 4 - Blanc International II - SIMI 4 - Physique

Beijing(Pékin) -Wuxi-Toulouse-Erlangen-Le Mans collaboration on Time dependent Electronic dynamics in Molecules And Nanosystems – PWTELEMAN

Pékin-Wuxi Toulouse Erlangen Le Mans) Time dependent electronic dynamics in molecules and nanosystems

The project aims at developing an open source package of real-time TDDFT libraries and codes. At the time being no available code truly accounts for a complete non-adiabatic electron-ions coupling allowing a full follow-up of a whole dynamical scenario from early excitation (fs or sub-fs) to long time response (ps) of a given physical system.

Expected results

The major goal of this project is to deliver an original and unique toolbox of routines for the description of irradiation dynamics from short time excitation up to long time relaxation. The final product will allow treating non-adiabatic coupling between electronic and ionic degrees of freedom in a variety of physical systems of small to medium size, in any case large enough to allow a direct comparison to ongoing experiments in realistic systems.

The plan is to develop our project in complementing aspects, which will concern implementation and tests of formal developments, coupled with an exploration of various dynamical scenarios. This first step will rely on dedicated and efficient optimization. We will start with free molecules and clusters, then turn to systems such as a chromophore cluster embedded in a matrix and ending with a coupled quantum mechanics/molecular mechanics hierarchical modelling of a biophysical problem

For the moment, we have a sizeable increase in speed thanks to GPU.

The code should be open at the end of 2013.

1. J. Su, L. Zhu, W. J. Xie and F. S. Zhang, Phys. Rev. C85, 017604 (2012), the first stage of irradiation, nuclear reaction
2. X. Shen, N. A. Atamas and F. S. Zhang, Phys. Rev. E85, 051913 (2012), Na+ and Rb+ in the minor groove of DNA
3. C.

The PW-TELEMAN project aims at developing an open source and easy accessible package of real-time TDDFT libraries and codes, based on programs developed over the past 15 years in a Toulouse-Erlangen collaboration which spread to Le Mans and China via former students. At the time being no available code truly accounts for a complete non-adiabatic electron-ions coupling allowing a full follow-up of a whole dynamical scenario from early excitation (fs or sub-fs) to long time response (ps) of a given physical system. To the best of our knowledge, the Toulouse-Erlangen package is the single one allowing such an investigation in a fully time-resolved manner. Still this package requires a strong effort of standardization and documentation and in order to make it more efficient and usable by external groups. More optimization is highly desirable to exploit the latest computer technology such as GPGPU and so to access the much more demanding tasks in organic molecules. It is the goal of the project to succeed in these two complementing directions.

The variety of potential applications is obvious. We mention in particular the very practical aspects concerning irradiation of biological molecules and radiation damage in materials. The plan is to develop our project in two complementing directions: first, implementation and tests of formal developments such as approximations to TDSIC/OEP methods, coupled with an exploration of various dynamical scenarios of increasing complexity (requiring ongoing optimization), starting with free molecules and clusters, turning to systems such as a chromophore cluster embedded in a matrix, ending with a coupled quantum mechanics/molecular mechanics hierarchical modeling of a biophysical problem made possible due to the expected increase in numerical performance and on the other hand standardization, documentation, and publication of a toolbox of routines which will be easily usable by other groups, a some test users being included in the proposal .









Project coordinator

UNIVERSITE DU MAINE (Laboratoire public)

The author of this summary is the project coordinator, who is responsible for the content of this summary. The ANR declines any responsibility as for its contents.

Partner

UNIVERSITE DU MAINE
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE - DELEGATION REGIONALE MIDI-PYRENEES

Help of the ANR 122,798 euros
Beginning and duration of the scientific project: December 2011 - 36 Months

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