# libra-code

**Repository Path**: detectives/libra-code

## Basic Information

- **Project Name**: libra-code
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: GPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 1
- **Forks**: 1
- **Created**: 2020-11-13
- **Last Updated**: 2020-12-19

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Libra

This is the main page of the computational chemistry methodology discovery library, Libra
The program website is [here](https://quantum-dynamics-hub.github.io/libra/index.html)

## Info

More:

* [How to install](https://quantum-dynamics-hub.github.io/libra/installation.html)
* [Numerous examples](/tests)
* [Tutorials](https://quantum-dynamics-hub.github.io/libra/tutorials.html)
* [Autogenerated Documentation](https://quantum-dynamics-hub.github.io/libra-code/)


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](https://groups.google.com/forum/#!forum/quantum-dynamics-hub)
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](https://akimovlab.github.io/index.html) )  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](http://onlinelibrary.wiley.com/doi/10.1002/jcc.24367/full)


  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](http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00955)

  * Akimov, A. V.; "Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics"
  *J. Phys. Chem. Lett.*  **2017** 8, 5190-5195 [link](http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02185)

  * Smith, B. A.; Akimov, A. V. "Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects" 
  *J. Chem. Phys.* **2018** 148, 144106 [link](https://doi.org/10.1063/1.5022573)

  * 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](https://doi.org/10.1021/acsenergylett.8b01226)