Novel scalable software
Software that greatly improves the accuracy and efficiency of calculations of materials’ properties from basic quantum principles has been released by scientists at the University of Chicago and the U.S. Department of Energy’s Argonne National Laboratory.
Already in use by groups domestically and internationally, the open source software, called WEST, is available for free download at www.west-code.org.
“We expect WEST to have a major impact in helping the prediction of new materials for energy conversion and storage,” said Marco Govoni, WEST’s lead developer, who holds a joint research appointment between the University of Chicago and Argonne National Laboratory within the Institute for Molecular Engineering.
In the past 40 years, scientific computing has become increasingly important in all scientific disciplines. The collection and interpretation of most experimental data are carried out using computers, which are also used to provide numerical solutions of physical models with various degrees of complexity and sophistication.
With decades of successful applications, high-performance computing is building toward a revolution in predicting and designing the fundamental properties of materials from numerical solutions of the basic laws of quantum mechanics.
This field is growing and holds great promise, especially in predicting materials for energy, where a quantum mechanical description of matter is of key importance, and where a tight connection between laboratory experiments and numerical simulations will greatly help the design of advanced materials for sustainable energy technologies.
Marco Govoni, Team Coordinator and Director of Software Engineering
In the area of energy conversion and storage, he said, scientists are striving to find effective ways to identify durable, inexpensive, non-toxic and disposable materials, for instance to provide higher capacity batteries and mimic photosynthesis.