Home

ASSG Project
Research
Members
User Projects

Hardware
Software
Accounts
Administration

Tutorials
Publications
Conferences
Links

Contacts

Modeling and simulation

To control various phenomena in nature we need to understand the mechanisms of interactions and the organization of materials. The modern physics and chemistry provide theoretical supports for this but we require to handle a huge amount of data. The modern computer infrastructure (hardware/ software) may help us to calculate the values of various physical-chemical parameters based on the equation of states and models of a given system. The computer provide us in the organizing, the managing and the rationalization of the resulted data. The goal of our group is to provide the support and expertise for researcher usinging programming languages, numerical libraries, statistical packages, finite element solvers, and specialized software for material science (physics, chemistry,  biology and other disciplines).

Objectives

• Characterization of the electronic, structural and dynamic properties of small, extended and massive atomic/molecular systems, 
• Applying the quantum/classical modeling and simulations in order to understand and to predict properties of micro-, nano- and macroscopic systems, 
• Developing of methods/algorithms/softwares for atomic- and multi-scale modeling, simulation and analysis in computational materials science, 
• Elucidation of the fundamental structure-property relationships that link the composition, microstructure, defect structure and properties of materials, 
• Continuous improving of the computational infrastructure (hardware and software) for computational material science, 
• Support (infrastructure and know-how) for other persons/groups working in computational material and life sciences, 
• Participation to research, development and innovation entities in scientific programs.

Basis

The High Performance Computing Group for Material Science is formed by researchers from the Institute of Physical Chemistry “Ilie Mugulescu” of the Romanian Academy. The base of the group is the ASSG Project developed between 2007-2009 under the contract 84 CpI/13.09.2007 with National Agency for Science and Research, Romania. The project was developed in partnership with the Polytechnic University of Bucharest and the National Institute of Materials Physics.

HPC Main Partners

    Investigated Systems

Top500