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MarcusElstner2018
GRK 2450 Speaker
Prof. Dr. Marcus Elstner
Institute of Physical Chemistry (IPC)

 

Campus South

Fritz-Haber-Weg 2

76128 Karlsruhe

Tel.: +49 721 608-45705

Fax: +49 721 608-45710

E-Mail: marcus elstnerEzd0∂kit edu

Welcome to the Research Training Group (RTG) 2450 - Tailored Scale-Bridging Approaches to Computational Nanoscience

The last decades brought a massive development of simulation methods for materials science, chemistry and soft matter applications, now being efficient and accurate for the targeted application area. Despite their numerous successful applications, these methods are mostly limited to a certain time- and length scale and a plethora of scientific questions remain, which are not or cannot be addressed by such approaches. Common scale-bridging approaches either apply techniques like bottom-up parametrization or parameter passing, which rely on an intrinsic time-scale separation of the scientific problem, or they are based on the combination of simulation methods, as e.g. in QM/MM approaches. The latter, although successfully bridging a broad range of scales in space, are limited to the time-scale of the computationally most expensive method. Many interesting research problems, however, integrate a broad range of time-scales and being recursive in nature, i.e. events on a longer time scale determine structure and function on a short time-scale. Prominent examples are conformationally gated biochemical reactions in proteins. In this RTG we want to systematically investigate problems, which are not addressable by standard tools from the quantum chemistry toolbox. 

The research is organized into seven projects, where five projects address scientific challenges like friction, materials aging, material design and biological function, which so far cannot be approached by single computational methods or standard multiscale approaches. The challenges are met, (i) by building teams which cover all knowledge and methods required to address scale-bridging problems, (ii) by a research program, which aims at a novel holistic, problem-driven approach to combine existing methods on the individual scales to recursive scale-bridging workflows and (iii) by training doctoral researchers, who are enabled to apply scale-bridging concepts and technical skills needed for such a problem-driven approach. The latter will be facilitated by a qualification program, which introduces the doctoral researchers into the various relevant topics and theories, enables them to develop and apply computational methods in close interdisciplinary cooperation, teaches them to use concepts from computer science and mathematics and guides them into processes of scientific (self)-organization.

 

 

 

NEWS

Start-off Meeting on Scientific Workflows

Our start-off meeting on scientific workflows will be held on Tuesday, October 29 from 2 p.m. until 5 p.m. The location will be in campus north, Building 442, Meeting room K1 (Room 183a).

INT-Colloquium

INT-colloquium on Wednesday, October 16, 2019, 3 pm

Prof. Nicola Marzari, EPFL Lausanne, School of Engineering, Materials Science and Engineering Section

Introduction: Prof. Wolfgang Wenzel

"The great acceleration in materials discovery"

 

 

 

 

 

 
Symposium: Chemical concepts and quantum chemistry

Symposium: Chemical concepts and quantum chemistry - what's ‘real’ and what's ‘fiction’?
Heidelberg, Germany, 18-20 November 2019 (SFB 1249, TRG 2540)

This symposium addresses chemical concepts like molecular orbitals, chemical bonding,
reactivity, aromaticity, chemical structure etc. and their relation to quantum chemical
approaches.

Application Procedure is Completed.

All open positions are currently filled.