Dynamic Pathways in Multidimensional Landscapes

Session

Molecular dynamics 2

Not scheduled

Magnus-Haus of the German Physical Society

3. Ab initio simulations of X-rays probing ultra-fast dynamics

1

We employ quantum chemical calculations and molecular dynamics simulations in the study of ultra-fast solution dynamics. The theoretical tools are crucial for the interpretation of X-ray and photo-electron spectra of aqueous solutions.

Simulations of photo-induced chemical processes require a computational framework, in which we can calculate spectra in excited states and of molecules...

5. Correlated non-adiabatic proton-hole motion after photoionization

Mr Zheng Li (CFEL, DESY)

2

The protonated water dimer irradiated with the free-electron laser FLASH at DESY (90 eV) undergoes Coulomb-explosion after losing one of its valence electrons via photoionization [1]. Because of the close-lying outer valence orbitals and various conical intersections, non-adiabatic effects are presumably important for the overall dynamics. Ab initio potential energy surfaces for the three...

8. Magnetization Compensation Point and All-Optical Switching

Dr Loïc Le Guyader (Helmholtz-Zentrum Berlin füt Materialien und Energie)

Understanding ultrafast all-optical magnetization switching (AOS), i.e. the permanent reversal of the magnetization by the sole action of a femtosecond laser pulse in the absence of any applied magnetic field, is a challenging issue which could have tremendous impact for the magnetic recording industry. While a qualitative agreement between spin atomistic simulations and experiments exists[1],...

36. Molecular dynamics in small molecules studied by wavelength-selected femtosecond XUV pulses

Dr Oleg Kornilov (Max-Born-Institute)

Since demonstration of high-order harmonic generation (HHG) by femtosecond laser pulses, time-resolved XUV spectroscopy has become an attractive tool to study molecular dynamics via detection of charged particles (electrons and ions). Information collected in these experiments is typically complicated due to broad spectral content of the HHG sources. In this contribution we present...

6. Ultrafast Energy Transfer to Liquid Water by Short and Intense THz Pulses

Mr Pankaj Kumar Mishra ( Center For Free Electron Laser Science, DESY, Hamburg)

3

Liquid water is the single most important medium in which chemical and biological processes take place. Rather than acting as passive environment, the dynamics of water during chemical and biological processes play a fundamental role in the solvation and stabilization of reaction intermediate. The possibility to generate sub-ps and very intense THz pulses at free-electron lasers in full...