weiliweili / libra-code

Libra

This is the main page of the computational chemistry methodology discovery library, Libra The program website is here

Info

More:

• How to install
• Numerous examples
• Tutorials
• Autogenerated Documentation

Due to the increased volume of technical questions about installing and using the Libra, Libra-X, Pyxaid and Pyxaid2 codes, I have decided to create a convenient public forum for all users with the intent:

• to share my replies with not only a single user that have a trouble, but also other potential users who may found that information useful;

• so that the users/developers who have had some experience with the code would be able to share their knowledge and skills with others;

Developers and Contributors

• Dr. Alexey Akimov (University at Buffalo, link ) The main developer and maintainer of the code
• Dr. Wei Li (Hunan Agricultural University) NA-MD with spin-orbit coupling
• Dr. Kosuke Sato (Toyota Research Lab) State reordering scripts
• Mr. Brendan Smith (University at Buffalo) Entangled trajectories Hamiltonian, NA-MD with spin-orbit coupling, workflows, numerous tutorials and examples

References

This code is provided in the hope it will be useful.

If you use the code in your research, please cite the following paper(s):

Parers that describe Libra and its features

• Akimov, A. V. "Libra: An open-Source 'methodology discovery' library for quantum and classical dynamics simulations" J. Comput. Chem. 2016 37, 1626-1649 link

You may find the following papers useful examples

Parers that utilize Libra

• Akimov, A. V. "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals" J. Chem. Theory Comput. 2016 12, 5719-5736 link

• Akimov, A. V.; "Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics" J. Phys. Chem. Lett. 2017 8, 5190-5195 link

• Smith, B. A.; Akimov, A. V. "Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects" J. Chem. Phys. 2018 148, 144106 link

• Li, W.; Zhou, L.; Prezhdo, O. V.; Akimov, A. V. "Spin-Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites" ACS Energy Lett. 2018 3, 2159-2166 link