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qdng

C++ Molecular Quantum Dynamics Software

https://github.com/quantum-dynamics-ng/qdng

Science Score: 67.0%

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

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 5 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (7.7%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

C++ Molecular Quantum Dynamics Software

Basic Info
  • Host: GitHub
  • Owner: quantum-dynamics-ng
  • Language: C++
  • Default Branch: master
  • Size: 10.7 MB
Statistics
  • Stars: 2
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 1
Created almost 2 years ago · Last pushed 11 months ago
Metadata Files
Readme Changelog License Citation Authors

README.md

QDng

General purpose program package for molecular quantum dynamics

Features:

  • Time propagation
  • Eigenfunction calculations
  • Optimal control theory
  • Grid based dynamics
  • Fourier transform based derivates
  • Nonadiabatic couplings
  • Multiple electronic states
  • Composable matrix Hamiltionians and operators
  • Time dependent laser fields

Running under the program Nix

QDng is packaged with NixOS-QChem and can be used directly through the overlay or the flake.

built with nix

Building

The following depencies is required: * google protobuf (<= 3.21) * libxml2 * lapack * blas * fftw3 (with openmp support)

For Wavefunction compression * zlib (optional) * libbzip (optional)

Use ./genbs to generate the build system (configure) after a fresh git clone. This is not need for the release tarball (call configure direcltly).

Citation

Cite as: M. Kowalewski, R. de Vivie-Riedle, "QDng: A Grid Based Molecular Quantum Dynamics Package", Zenodo. https://doi.org/10.5281/zenodo.10944497

DOI

Owner

  • Name: quantum-dynamics-ng
  • Login: quantum-dynamics-ng
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
title: 'QDng: A Grid Based Molecular Quantum Dynamics Package'
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - orcid: 'https://orcid.org/0000-0002-2288-2548'
    given-names: 'Markus'
    family-names: Kowalewski
    email: markus.kowalewski@fysik.su.se
    name-particle: Markus
    affiliation: 'Stockholm University, Sweden'
  - given-names: Regina
    family-names: de Vivie-Riedle
    affiliation: 'Ludwig Maximilians University, Munich, Germany'
identifiers:
  - type: doi
    value: 10.5281/zenodo.10944496
repository-code: 'https://github.com/quantum-dynamics-ng/QDng'
url: 'https://doi.org/10.5281/zenodo.10944496'
abstract: >-
  General purpose program package for molecular quantum
  dynamics
keywords:
  - quantum Dynamics
  - molecules
  - light-matter interaction
  - time propagation
  - eingenfunctions
  - optimal control theory
license: GPL-3.0-only

GitHub Events

Total
  • Watch event: 1
  • Push event: 3
Last Year
  • Watch event: 1
  • Push event: 3

Dependencies

.github/workflows/build-flake.yml actions
  • DeterminateSystems/nix-installer-action main composite
  • actions/checkout v4 composite