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The Center for Theoretical and Computational Materials Science was founded by MSEL in 1995 to accelerate development of theory and simulation based science and engineering methods. The CTCMS also supports the creation of software tools that enable our customers to adopt these methods. The CTCMS centralizes much of MSEL’s simulation research in a single location, with computational workstations, a midsize cluster, networking, booster cooling, hardware co-location space, file service, and in house system administration.


The CTCMS aims to improve model-based prediction of the behavior of materials systems, overcoming the challenge of developing models that provide meaningful results while still be computationally tractable. This challenge is the core of the craft of simulation-based science and engineering and will remain so for the foreseeable future.

Most of these models can be aggregated into a few classes of mathematical formalism, each of which affords several methods of numerical or analytical solution. Thus, the vast scope of theoretical and computational materials science is reduced to a relatively small set of modeling and solution methods. To capitalize on this overlap, the CTCMS brings together researchers working on a range of materials systems to share their methods, techniques and expertise and utilize the center’s computational tools.

Currently, the CTCMS supports a number of active projects led by a diverse team of researchers MSEL-wide. Projects include models of reactive wetting, electrochemical systems, quantum-based phase stability and response calculations, multiphase flows, grain boundary properties and dynamics, and the development of a Finite Volume PDE solver (FIPY), as well as Object Oriented Finite Element (OOF2) software (in collaboration with the Information Technology Lab). The CTCMS also provides an advanced code repository/wiki for collaboration and modern computational “lab-notebook” blogging tools (supported by the National Science Foundations Materials Digital Library).


Website: CTCMS

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One of two CTCMS Research lab spaces providing staff and visiting collaborators with an optimal environment for simulation based science and engineering research.


General Information:
James Warren
301-975-5708 Telephone
301-975-4553 Facsimile

100 Bureau Drive, M/S 8553
Gaithersburg, MD 20899-8553