Project

Density Functional Theory; Diferroics; Ferroelectr.; Ferroelectronic; Photo-Magnetic Molecular Devices; Molecular Dynamics;

Lead
Lay summary
Predicting the properties and behavior of complex systems and materials by computer simulation from a fundamental, ab initio perspective has long been a vision of computational scientists. The key to achieving this goal is utilizing hierarchies of paradigms and scales that connect macrosystems to first principles quantum mechanics (QM). In this proposal we plan to create a new software environment, capable to simulate complex materials properties using a variety of simulation paradigms. Our strategy will be to build every more approximate method on the basis of the previous more accurate one. We will focus, in particular, on links between QM electronic-structure calculations at the finest molecular scale and equilibrium and non-equilibrium MM simulations to address mesoscopic system properties, using error control across the different scales.

Direct link to Lay Summary

Last update: 21.02.2013

Self-organised

Communication	Title	Media	Place	Year

Number	Title	Start	Funding scheme

Chemistry is a physical science, which studies the structures, properties and transformations of both organic and mineral matter in the presence or absence of an external field e.g. light, climat, etc. Hence, chemistry is the basis both for life science and material science. Traditionally, there are two possible approaches to physical science: theory and experiment. However, through the whole 19th and a good part of the 20th centuries theoretical chemistry was negligible. It is only in the 2nd part of the 20th century that theoretical methods gained some importance in chemistry due to both the discovery of quantum science earlier in the 20th century and more importantly to the computer boom in the last decades of the 20th century. Thus, it has become possible to model and to simulate chemical phenomena virtually on the screen of ever more powerful computers. However, there is still a long way to go and further methodological improvements are needed e.g. towards an increased integration of approaches from different branches of computational science as well as other numerically oriented fields of science that will hopefully serve to bring computational chemistry into a wider area of applications.Computational chemistry has had significant impact in a number of industrial and applied fields, but frequently the results are limited by restrictions on the model systems that can be studied. By integrating complementary approaches it should be possible to move towards more realistic modelling of processes that are of importance for industrial, medical and environmental applications. Thus, there is a growing need for reliable simulations in fields such as materials science, life and environmental sciences. In this project we will consider the contributions that computer-based methods can offer to our understanding of a selected number of chemical problems born out from the rapidly growing field of molecular and supramolecular sciences - specifically multiferroics, spin-electronics (spintronics), magnetic anisotropy energy and molecular magnets . A non-exhaustive list of such problems is given below:- Calculation of the coupling between the electronic structure and the nuclear distortion in Jahn-Teller (JT) or quasi JT systems.- Calculation of the magnetic exchange interaction and of the magnetic anisotropy energy.- Calculation of the photophysical and photochemical properties of molecular and supramolecular devices.- Description of the supramolecular self-assembly using multiscale modelling.The collaboration of our group with our national and international partners will be stressed. Concerning applications the collaboration with experimental groups is essential for the validation of the methods we plan to develop as well as for the design of future calculations.