Alexey Akimov, State University of New York at Buffalo, USA, has developed a new computational chemistry program, called Libra, that includes both quantum chemistry and classical dynamics simulations. The program is also capable of modeling nonadiabatic processes and excited states.
The software strives to be a general methodology discovery library where researchers can design their own algorithms to study chemical or material properties and electronic states. This is in contrast to other projects that are oriented toward specific tasks and computations. Libra can act as a starting point for experimentalists to design new molecular systems and study their properties without having to do the difficult task of synthesizing them in the lab.
Professor Akimov states that the program is flexible enough to be used by both experts and nonexperts. Libra is open-source and freely available on GitHub, a public repository and collaboration tool for open-source code.
- Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations,
Alexey V. Akimov,
J. Comput. Chem. 2016.