The scientific community has developed a significant amount of code over the past decades to perform quantum mechanical calculations. However, compared to main stream codes for other purposes such as graphics, music, games, etc. scientific codes are hard to use and integrate with. This is certainly partially due to the difficulty of the topic itself, but a main contributing factor is the lack of attention that has been paid to data structures.
Without the creation of standards such as HTML, Direct X, MP3, etc. it would have been difficult to create most of the applications we use every day. TBTK aims to help create similar structure in the computational quantum mechanics community by providing data structures tailored for quantum mechanics. Particular focus is put on providing data structures that capture the general structure of quantum mechanical problems without inducing expensive memory or execution overhead.
The aim is to provide building blocks that allow developers to work at the appropriate level of abstraction. To give method developers detailed control over the performance of their algorithms, while at the same time giving physicists interested in particular physical questions the ability to work at a higher level of abstraction. A level of abstraction that allows their attention to be focused on the physical question rather than numerical details. The aim is also to enable seamless integration and reuse of code in the physics community, as well as make the algorithms useful to people outside the physics community, such as for example engineers that are interested in transport calculations without necessarily having the adequate quantum mechanics background.
If this sounds interesting to you, don't hesitate to reach out to me here or over mail.