MedeA

Prediction of physical and chemical materials properties

MedeA predicts materials properties using simulations based on quantum mechanics, statistical thermodynamics, classical mechanics and electrodynamics as well as correlation methods involving empirical data.

Integration of advanced computational approaches based on density functional theory and force field methods with comprehensive experimental databases provides high predictive power.

MedeA is designed for materials engineers and scientists who want rapid and reliable answers for a range of materials issues related to application areas such as electrical power generation, automotive applications, energy storage, alloy design, microelectronics, the chemical industry and petrochemicals.

Academic researchers rely on MedeA for interpretation of experimental data, gaining deep understanding of materials properties, and as a basis for research in computational materials science. As such it also has unique value as tool for learning and teaching.

Architecture

The MedeA software consists of three levels, a graphical user interface, databases, and simulation programs. Communication between layers is through JobServers and TaskServers.

MedeA embeds modules in a core framework, components can be distributed over a network of computers including large-scale supercomputers, or installed on a single machine.

Typical installation

• graphical user interface resides on Windows desktops or laptop computers.
• structural databases are installed on a central server.
• numerically intensive programs run on compute clusters running LINUX, but run also locally under Windows.

The JobServer supervises execution of numerically intensive tasks, communicates in robust protocols with the TaskServers, where computational programs or queuing systems reside.

MedeA combines leading computational approaches, comprehensive databases, and software technology designed for ease-of-use and high productivity.