Organizational notes

• Venue: The summer school will be held at the Daresbury Laboratory in Daresbury, UK.
• Costs: There is no registration fee for the meeting, but participants are responsible for arranging their own accommodation.
• Accommodation & Transport: We recommend staying in the nearby town of Warrington, as it offers direct public transport links to and from the laboratory. Please note that the shuttle bus provided after the conference dinner will return to Warrington only. For a budget-friendly option, we suggest the Travelodge located in Warrington city center.

General description

Density Functional Based Tight Binding (DFTB) methods are parameterised approximations to density functional theory. DFTB, when properly parameterised, can deliver results of comparable quality to first principles calculations but at 1-2 orders of magnitude lower computational costs. The DFTB+ code [1,2] is an open source implementation of ground, excited and electron/phonon transport DFT and post-DFT approximate  methods. The code also is compatible with frameworks and external tools for high throughput calculations, specific property calculations, advanced dynamical and thermodynamic calculations, plus machine learning applications. It will run on platforms between laptops and GPU accelerated supercomputers and is designed to allow long term reproducibility of results.

The main objectives of this event are to 1) Provide a “hands-on” driven introduction to the main features of DFTB+, both for new and advanced users, with associated on-line training material for later reference. 2) Introduce the basic DFTB theory, providing recordings of the material for later viewing after the school. 3) Provide training both with existing models with wide general coverage of chemical elements (baseline parameters and xTB) and  how to accurately parameterizing models for new new systems. 4) For existing users provide direct opportunities to discuss their work, research requirements and current challenges with several of the main developers of DFTB+. 5) Provide an introduction to the software engineering and code structure neccessary for participants to begin developing their own extensions to this tool.