Data

Tools

Indexes

Applications

Experiments

Open Source Science

https://github.com/chem-william/kaldo

Anharmonic Lattice Dynamics

https://github.com/chem-william/kaldo

Science Score: 23.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 2 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: arxiv.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.6%) to scientific vocabulary
Last synced: 9 months ago · JSON representation

Repository

Anharmonic Lattice Dynamics

Basic Info
Statistics
  • Stars: 0
  • Watchers: 0
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Fork of nanotheorygroup/kaldo
Created over 3 years ago · Last pushed over 3 years ago

https://github.com/chem-william/kaldo/blob/main/ 



[//]: # (Badges)
[![CircleCI](https://img.shields.io/circleci/build/github/nanotheorygroup/kaldo/master)](https://app.circleci.com/pipelines/github/nanotheorygroup/kaldo)
[![codecov](https://img.shields.io/codecov/c/gh/nanotheorygroup/kaldo)](https://codecov.io/gh/nanotheorygroup/kaldo)
[![licence](https://img.shields.io/github/license/nanotheorygroup/kaldo)](https://github.com/nanotheorygroup/kaldo/blob/master/LICENSE)
[![documentation](https://img.shields.io/badge/docs-github%20pages-informational)](https://nanotheorygroup.github.io/kaldo/)

kALDo is a modern Python-based software that implements both the Boltzmann Transport equation (BTE) and the Quasi-Harmonic Green Kubo (QHGK) method, which runs on GPUs and CPUs using Tensorflow.
More details can be found on the kALDo website [here](https://nanotheorygroup.github.io/kaldo/).

You can run kALDO on Google Colab as a playground:
- Thermal transport calculation for the silicon crystal using the BTE: [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/nanotheorygroup/kaldo/blob/master/docs/docsource/crystal_presentation.ipynb) 
- Thermal transport calculation for the silicon amorphous using the QHGK method: [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/nanotheorygroup/kaldo/blob/master/docs/docsource/amorphous_presentation.ipynb)

Below we illustrate the main features of the code.



## Reference Paper
Barbalinardo, G.; Chen, Z.; Lundgren, N. W.; Donadio, D. Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids. J Appl Phys 2020, 128 (13), 135104135112. https://doi.org/10.1063/5.0020443

also available open access on ArXiv: https://arxiv.org/abs/2009.01967

## Copyright

Copyright (c) 2021, Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren, Davide Donadio

## Acknowledgements

We gratefully acknowledge support by the Investment Software Fellowships (grant No. ACI-1547580-479590) of the NSF Molecular Sciences Software Institute (grant No. ACI-1547580) at Virginia Tech. 

    

 
MolSSI builds open source software and data which serves the computational molecular science community. [Explore MolSSIs software infrastructure projects.](https://molssi.org/software-projects/)

Owner

  • Name: William Bro-Jørgensen
  • Login: chem-william
  • Kind: user
  • Company: University of Copenhagen

GitHub Events

Total
Last Year