stdlite

An attempt at creating a lightweight library to perform sTD-DFT calculations.

If you are not familiar with the sTD-DFT theory of Grimme and co-workers, it is explained in the next page.

Then, if you want to run a sTD-DFT calculation, you can compile and install stdlite_run, a standalone program that uses the stdlite library developed for this project. A tutorial as well as a complete description of its inputs is provided.

What?

My Ph.D. was mainly dedicated to nonlinear optics (in particular the first and second hyperpolarizability) and during a collaboration with Prof. M. de Wergifossse, I discovered the simplified approaches developed by Prof S. Grimme. Among other, we computed the first hyperpolarizability of a whole protein with almost 4000 atoms, in good agreement with experimental data (see 10.1021/acs.jpclett.1c02911).

The sTDA/sTD-DFT approaches are mainly implement in stda. However, its integration with other quantum chemistry programs is not straightforward. Following the example of tblite, I thus decided to develop a standalone library.

Contributions are welcomed, as described on this page.

How

Rather than Fortran, this library is developed in C, with libcint (used by pycsf) to evaluate the integrals.

Who?

My name is Pierre Beaujean, and I'm a Ph.D. in quantum chemistry from the University of Namur (Belgium). While now working on batteries, I still continue to look into nonlinear optics in collaboration with other people of my lab... And beyond. It is also a good opportunity to improve my skills.