Multiphysics Modeling of Molecular Materials

Dnr:

SNIC 2016/34-43

Type:

SNAC Large

Principal Investigator:

Hans Ågren

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-01-01

End Date:

2018-01-01

Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10402: Fysikalisk kemi

Tertiary Classification:

10302: Atom- och molekylfysik och optik

Webpage:

http://www.theochem.kth.se/

Allocation

Abstract

The department of theoretical chemistry has for a number of years been generously supported by SNAC. In fact most of its research depends on access to high performance computing financed by SNAC. A qualification how we have used these of recources can be found in the summarizing statement of the international committee that evaluated KTH; "The basic research of this Unit of Assessment performs at a world leading standard and has a high international visibility. The productivity in terms of published research, graduated PhDs, and the computer software developed for quantum chemical calculations is outstanding and at the forefront of international theoretical and computational research."” (http://www.kth.se/forskning/rae/1.27965?l=en_UK) The bibliometry result of this evaluation put Theoretical Chemistry at the first place at KTH, counting number of citations per researcher. Since the department is heavily based on modelling and computing, and since SNAC resources make up for the majority of their computer use, we think that the results of this international evaluation proves a most effective use of the SNAC resources allocated the last few years to the department of Theoretical Chemistry. Theoretical chemistry is much involved in Multiscale modeling as a way to transcend the scales in length and time. While our laboratory has a lot of ongoing work along this theme, we also like to emphasize the notion of "Multiphysics modeling" where more than one physical model is used to address a certain problem. We have thus employed a number of such combined approaches, in particular in the area of non-linear molecular and nano materials. In these projects we will thus highlight the use of multiscale/multiphysics approaches combining quantum mechanics with wave mechanics, molecular dynamics, statistical dynamics or dielectric theory. Much of this work transcends into the mesoscopic scale where nanobio photonics and electronics are emphasized. Research areas include Photonics, Electronics, Catalysis, Bionanotechnology, Biological Spin sytems, Structural Biochemistry and Method development within Multiscale/Multiphysics Modeling. All these areas contain method development and applications. We have though emphasized the Multiscale/ Multiphysics modeling aspect of our development work by allocating a separate project for that.