Half-day Workshops 2018

10th MAPEX Early Career Researcher Workshop - science meets industry

October 25th, 2018

Further details...


MAPEX Methods Workshop II - Computational Materials Science

May 17th, 2018

Further details...


Machine Learning Quantum Mechanical Properties for Molecular Systems

April 24th, 2018

In recent years, Machine Learning (ML) algorithms have accurately reproduced energies derived
from quantum chemistry without the need to solve the Schrödinger equation. In this talk, I will
provide an overview of how these methods work and emphasize their speed and accuracy.
Examples from recent literature will be used to illustrate how ML can be used to perform reactive
molecular dynamics simulations on unprecedented length and time scales. Additionally, the concept
of "active learning" will be explored, which is where an ML algorithm is able to quantify it's own
accuracy and determine systematically improve itself with no human intervention. Then the ability
of ML algorithms to produce properties other than energies will be explored, such as atomic charges
and dipole moments. Finally, ongoing work where ML is used to generate effective Hamiltonian
parameters will be discussed. 

Time: 10:00 - approx. 13:00
Location: University of Bremen, BCCMS, ECO5/TAB Building, Entrance F, Ground floor, room 0.50/0.51


Non-adiabatic excited state dynamics simulations

February 6th, 2018

Lectures:

Sergei Tretiak, Los Alamos National Laboratory
Efficient non-adiabatic excited state dynamics simulations in extended molecular systems

Antonietta De Sio, University of Oldenburg
Ultrafast non-adiabatic dynamics in organic solar cell materials revealed by two-dimensional electronic spectroscopy

Coffee break

Ulrich Kleinekathoefer, Jacobs University Bremen
Multiscale simulations of energy and charge transport in biological systems

Time: 12:30 - 16:00
Location: University of Bremen, BCCMS, ECO5/TAB Building, Entrance F, Ground floor, room 0.50/0.51