Electronic Structure

Work Package 2

WP leader: Mike Payne, University of Cambridge

Lead beneficiary: University of Cambridge

Electronic structure calculations have become a major component of R&D in industries such as aerospace, nuclear, pharmaceutical, and electronics. Several methods have been developed, applying different levels of approximation to the description of the electron manifold. WP2 will focus on two approaches: Quantum Monte Carlo (QMC) and Density Functional Theory (DFT). The first holds the promise of an accurate solution of the electronic structure problem that can be systematically controlled and improved. The second offers an excellent compromise between accuracy and computational efficiency and is the most widely applied approach even though approximations (most notably the form of the exchange correlation functionals) introduce an element of uncertainty in its accuracy. Building on the Electronic Structure Library this WP will focus on selecting software functionalities that are common to many electronic structure implementations, important for the coding and efficiency of codes, and mature enough to allow for a good definition of standards and interfaces. In most cases software from pre-existing methods will be used, when allowed by licenses, adapted to a library form, and improved as necessary. The results will be validated by comparison between DFT and QMC performances.

WP2 will provide a means for academic and industrial E-CAM users of addressing computational questions that involve electronic structure calculations reliably and effectively by implementing a set of coordinated actions aimed at industrial discussion, software development, and training. Topics such as Quantum Monte Carlo, Density Functional Theory (DFT), beyond DFT methods, Wannier90 and Electron Phonon Wannier calculations will be addressed in the initial stages of the project.

To facilitate industrial discussion, the electronic structure team will participate in scoping workshops and complete two pilot projects with BiKi Technologies and Merck Solutions. Further collaborations with industrial partners will be initiated in the second half of the project.

For software development and training, 5 extended software development workshops will be organised and the electronic structure part of the E-CAM library will be further developed starting from the current Electronic Structure Library.

The state-of-the-art will be reviewed via the organisation of 2 state- of-the-art workshops during the funding period.