Computational Materials Design Facility

Contact Information

Project Abstract

Computational Materials Design Facility (CMDF) is a flexible simulation framework that integrates a variety of physical principles and methodologies to realize multi-scale multi-paradigm simulations on physical and chemical problems of materials spanning different space and time scales. The complex integration is accomplished by combining functionalized modules using Python language, while the computationally extensive components are coded in compiled computer languages (Fortran, C/C++). Various paradigms has been integrated into CMDF ranging from quantum mechanics, reactive/non-reactive force fields, meso-scale to continuum levels.

What's  New

bulletBenchmark tests - June 23, 06
bulletCMDF mailing lists reorganized - June 11, 06
bulletCMDF wiki created in MSC group page - May 26, 06

Key Milestones

bulletJune 22, 06 - Five SciPy minimizers are implemented. CMDF currently has 9 methods available to do minimization.
bulletJune 18, 06 - Dual keywords scheme is implemented to allow a easy way to define default settings and simplify the job customization at user level .
bulletmore ...

Home | Members | Schedule | Archive | Search | Discussions | Contact Information

Copyright (c) 2006 Yi Liu, California Institute of Technology. All rights reserved.

For problems or questions regarding this web contact Yi Liu.
Last updated: 06/25/06.