Atomic-scale modeling in the area of material science is intended to provide a fundamental understanding of the mechanisms underlying structural organization in condensed matter systems, with a particular focus to structural, electronic, dynamical and (whatever applicable) magnetic properties. For a given system, the keyword “atomic’ underscores the possibility of describing the behavior of the atomic degrees of freedom kept together by bonding forces and their evolution. This can take place either in the search of optimal structural arrangements, corresponding to local minima on the potential energy surface, or as a function of temperature on a time-oriented trajectory exploring a meaningful portion of the phase space of a given system. As a revealing example of material science institute at the forefront of international research, the IPCMS of Strasbourg has nurtured and favored the creation and the development of an atomic scale modeling team, currently led by Carlo Massobrio and Mauro Boero, both research directors of CNRS. This team has established solid links with a number of sub-branches of the material science community (as such nanoscience, nanochemistry, surface science, solid state chemistry, disordered matter, biochemistry) both on the international and national scene and within IPCMS. The activities of the team aim at two main goals. The first is to complement experimental observations requiring accurate information on the structural topology and the related physico-chemical quantities. The second is to achieve a predictive power on the microscopic mechanisms at the origin of macroscopic measurable properties. This can be obtained by explicitly following the mechanisms (diffusion paths, chemical reactions, phase transformation patterns) that characterize a material under the action of external stimuli (such as temperature and pressure to mention the most accessible ones).
The team works within the framework of density functional theory (DFT) by exploiting the idea of first-principles molecular dynamics (FPMD). In short, the method consists in the self-consistent solution of the equations of motions for the atomic degrees of freedom and the associated electronic orbitals, to which a fictitious dynamical character has been assigned. The DFT-FPMD method is widely employed in computational material science and applied by the ASM team of IPCMS-ASM since the arrival of C. Massobrio at the IPCMS institute (1996). Ever since that time, more than 100 papers containing DFT-FPMD methodological advances and/or application have been issued by the team, thereby conferring to these research line the role of top priority within the present and future projects of IPCMS.