Computational modeling of materials: from atomistic properties to new functionalities.

Computational modeling is an essential factor in the study of the properties of materials. Nowadays, computational modeling is extensively used to predict and develop new materials. This requires a thorough knowledge of the local atomic (structural and electronic) structure and its influence on the macroscopic properties. Although, in principle, all materials can be described with the laws of quantum mechanics, it is impossible in practice to derive all material properties from these. Even with today's most powerful supercomputers, quantum mechanical electronic structure calculations are limited to a thousand atoms and to a maximum of 1 ns. To study length and time scales that go beyond these atomic scales, (semi-) empirical techniques are used and further developed through multiscale modeling. Transitions between models describing at different time and length scales are achieved by studying the relevant scale with the appropriate computational techniques. In order to have a thorough understanding of materials properties it is therefore important for collaborations between computational groups with expertise on different methods to flourish.

Keywords:ADVANCED MATERIALS, COMPUTATIONAL MODELS, COMPUTATIONAL PHYSICS, COMPUTATIONAL CHEMISTRY

Disciplines:Dielectrics, piezoelectrics and ferroelectrics, Electronic (transport) properties, Nonelectronic and thermal transport properties, Semiconductors and semimetals, Soft condensed matter, Surfaces, interfaces, 2D materials, Phase transformations, Thermodynamics, Quantum chemistry, Statistical mechanics in chemistry, Computational materials science

Project type:Collaboration project