Updates

• [2022-05-02] All on-site places have been filled up, registration is no longer possible.
• [2022-03-01] The first round of applicants had been selected and notified. The next selection (we have 8 places left) will be made in two weeks.
• [2022-02-16] The first round of applicants will be selected and notfied on February 28th.

Appying for participation

You can apply for the workshop participation as a registered CECAM user. Please make sure to include a short motivation and a short CV, when applying for participation, otherwise your application will not be considered.

How to reach Daresbury Laboratory

See how to get to Daresbury Lab. Please also make sure you have all documents needed when entering the UK.

Description

Density Functional Based Tight Binding (DFTB) methods [1] are parameterised approximations to density functional theory. When properly fitted, DFTB can deliver results of comparable quality to first principles calculations (for example see [2] for chemically accurate parameterization) but at 100–1000 times lower computational costs. The DFTB+ code [3] is an open source implementation of a range of ground and excited state, electron and phonon transport and post-DFT methods adapted to several forms of DFTB, with low order and linear scaling methods available for many problems. The code also integrates with a number of frameworks and external tools for tasks including high throughput calculations, specific property calculations, advanced thermodynamic calculations and machine learning. It will run on platforms between a laptop and GPU accelerated supercomputers and is designed to allow long term reproducibility of results.