# libra-code

**Repository Path**: marktww/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**: 0
- **Forks**: 0
- **Created**: 2021-06-30
- **Last Updated**: 2024-06-06

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Libra

[![Build Status](https://travis-ci.org/Quantum-Dynamics-Hub/libra-code.svg?branch=master)](https://travis-ci.org/Quantum-Dynamics-Hub/libra-code)


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)
* [Training & Usage](https://github.com/compchem-cybertraining/Tutorials_Libra)
* [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

  * Mr. Brendan Smith (University at Buffalo) 
      Entangled trajectories Hamiltonian, NA-MD with spin-orbit coupling, NBRA workflows, BL-LZ NA-MD tutorials and examples, 
      Libra/DFTB+, Libra/QE, Libra/ErgoSCF, Libra/CP2K, and Libra/Gaussian interfaces
      
  * Mr. Mohammad Shakiba (Shahid Bahonar University of Kerman, Iran)
      Cube file processing scripts, Libra/CP2K and Libra/Gaussian interfaces

  * Mrs. Story Temen (University at Buffalo)
      Implementation and testing of the HEOM codes

  * Dr. Wei Li (Hunan Agricultural University)
      NA-MD with spin-orbit coupling

  * Dr. Kosuke Sato (Toyota Research Lab) 
      State reordering scripts, Libra/GAMESS interface (Libra-X)

  * Dr. Ekadashi Pradhan (York University) 
      Libra/QE interface, delta-SCF NA-M (Libra-X)

  * Dr. Amber Jain (Indian Institute of Technology, Bombay)
      Implementation and testing of the HEOM codes

  * Dr. Xiang Sun (Indian Institute of Technology, Bombay)
      Implementation and testing of the FGR codes


## 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 

  * [Initial Implementation](http://onlinelibrary.wiley.com/doi/10.1002/jcc.24367/full)
  Akimov, A. V. "Libra: An open-Source 'methodology discovery' library for quantum and classical dynamics simulations" 
  *J. Comput. Chem.*  **2016**  37, 1626-1649

  * [Phase correction, Ehrenfest dynamics details, basis transformations (see the SI)](https://doi.org/10.1021/acs.jpclett.8b02826)
  Akimov, A. V.; "A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics"
  *J. Phys. Chem. Lett.*  **2018** 9, 6096-6102

  * [Belyaev-Lebedev-Landau-Zener Surface Hopping within the Neglect of Back-Reaction Approximation](https://pubs.acs.org/doi/10.1021/acs.jpclett.9b03687)
  Smith, B.; Akimov, A. V. "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: 
  Size Dependence and Role of Surface Termination" *J. Phys. Chem. Lett.* **2020** 11, 1456-1465

  * [HEOM implementation](https://pubs.acs.org/doi/10.1002/qua.26373)
  Temen, S.; Jain, A.; Akimov, A. V. "Hierarchical equations of motion in the Libra software package"
  *Int. J. Quant. Chem.* **2020**


  You may find the following papers useful examples
  ### Parers that utilize Libra

  * [Formulation of a fragment-based NA-MD](http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00955)
  Akimov, A. V. "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals" 
  *J. Chem. Theory Comput.*  **2016** 12, 5719-5736

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

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

  * [Inclusion of the Spin-orbit coupling in NA-MD](https://doi.org/10.1021/acsenergylett.8b01226)
  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