Bader charge analysis

Our advanced algorithms are used worldwide, underpinning computational material design

Bader charge analysis is used to understand chemical and material properties. Previous algorithms to implement the idea proved inefficient and unreliable.

In partnership with the (University of Texas at Austin), we have developed an improved method that is robust and accurate.

It has been incorporated into standard quantum chemistry software packages such as VASP, CASTEP and GAUSSIAN – used by research scientists worldwide – completely replacing previous techniques.

Our impact

Widespread use – replacing previous techniques

  • Our code is available as a .
  • It has been widely downloaded: typically each month there are over 200 downloads of the source code, and around 500 downloads of the compiled binary.
  • Our two key published paper have to date achieved 1,400 and 2,700 citations - including by researchers from over 50 companies across the chemical, transport and microelectronics sectors.

The research

Our work implements efficiently the Bader charge analysis, providing the main coding for the new algorithm developed in collaboration with the Henkelman Group which is available as a free download.

Our methodology provides an elegant solution that is qualitatively different from previous approaches and is an order of magnitude faster and more accurate.

In addition, it now allows the analysis of complex atomic topologies – or molecular structures – found in material systems without the use of high-performance computers.

This advance makes it possible to better characterise the properties of new materials and facilitates their computational design.

As evidenced by the number and range of downloads, the software is supporting the development of advanced materials, including thin film coatings, across a variety of sectors spanning the chemical, energy, microelectronics and transport industries.

The source code is typically downloaded >200 times a month

The compiled binary code is typically downloaded 鈮500 times a month

Research funders

  • EPSRC

Development partners

  • Henkelman Group – University of Texas at Austin

Meet the experts

Photograph of Roger Smith

Professor Roger Smith

Professor of Mathematical Engineering

Photograph of Steven Kenny

Professor Steven Kenny

Professor of Mathematical and Computational Modelling

Dr Edward Sanville

Research Associate (2006-09)