Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ...
The major changes/additions include: added and validated the quantum trajectory adaptable Gaussian (QTAG) methodology, including scripts and functions at both C++ and Python levels; Other significant changes: added new functions in the GWP library, needed for more convenient implementation of the QT...
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Online Access: | https://dx.doi.org/10.5281/zenodo.7106561 https://zenodo.org/record/7106561 |
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ftdatacite:10.5281/zenodo.7106561 2024-04-28T08:35:16+00:00 Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... Akimov, Alexey V. Shakiba, Mohammad Smith, Brendan Dutra, Matthew Sato, Kosuke Story Temen Li, Wei Sun, Xiang Stippell, Liz Chan, Matthew 2022 https://dx.doi.org/10.5281/zenodo.7106561 https://zenodo.org/record/7106561 unknown Zenodo https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.3.0 https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.3.0 https://dx.doi.org/10.5281/zenodo.3594533 Open Access info:eu-repo/semantics/openAccess article Software SoftwareSourceCode 2022 ftdatacite https://doi.org/10.5281/zenodo.710656110.5281/zenodo.3594533 2024-04-02T11:36:36Z The major changes/additions include: added and validated the quantum trajectory adaptable Gaussian (QTAG) methodology, including scripts and functions at both C++ and Python levels; Other significant changes: added new functions in the GWP library, needed for more convenient implementation of the QTAG; implemented Meek-Levine's norm-preserving interpolation (NPI) algorithms to compute scalar NACs; added new functions to the wfcgrid2 class - e.g. for finding the hyperplanes, adding complex absorbing potential, and more; removed many tutorials/examples that have been moved to the Tutorials_Libra repository; changes to the auxiliary functions for the TD-DFT excitation analysis, to reflect changes in cp2k software v9.1; updated build instructions (cmake files) to correctly compile/build the code with the new libint2 library; important bug fix of the NAC calculation workflow in the case of spin-polarized DFT calculations; added new functions for computing the time-overlaps with ORCA and OpenMolcas; ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) |
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DataCite Metadata Store (German National Library of Science and Technology) |
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The major changes/additions include: added and validated the quantum trajectory adaptable Gaussian (QTAG) methodology, including scripts and functions at both C++ and Python levels; Other significant changes: added new functions in the GWP library, needed for more convenient implementation of the QTAG; implemented Meek-Levine's norm-preserving interpolation (NPI) algorithms to compute scalar NACs; added new functions to the wfcgrid2 class - e.g. for finding the hyperplanes, adding complex absorbing potential, and more; removed many tutorials/examples that have been moved to the Tutorials_Libra repository; changes to the auxiliary functions for the TD-DFT excitation analysis, to reflect changes in cp2k software v9.1; updated build instructions (cmake files) to correctly compile/build the code with the new libint2 library; important bug fix of the NAC calculation workflow in the case of spin-polarized DFT calculations; added new functions for computing the time-overlaps with ORCA and OpenMolcas; ... |
format |
Article in Journal/Newspaper |
author |
Akimov, Alexey V. Shakiba, Mohammad Smith, Brendan Dutra, Matthew Sato, Kosuke Story Temen Li, Wei Sun, Xiang Stippell, Liz Chan, Matthew |
spellingShingle |
Akimov, Alexey V. Shakiba, Mohammad Smith, Brendan Dutra, Matthew Sato, Kosuke Story Temen Li, Wei Sun, Xiang Stippell, Liz Chan, Matthew Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... |
author_facet |
Akimov, Alexey V. Shakiba, Mohammad Smith, Brendan Dutra, Matthew Sato, Kosuke Story Temen Li, Wei Sun, Xiang Stippell, Liz Chan, Matthew |
author_sort |
Akimov, Alexey V. |
title |
Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... |
title_short |
Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... |
title_full |
Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... |
title_fullStr |
Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... |
title_full_unstemmed |
Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method ... |
title_sort |
quantum-dynamics-hub/libra-code: libra with the qtag method ... |
publisher |
Zenodo |
publishDate |
2022 |
url |
https://dx.doi.org/10.5281/zenodo.7106561 https://zenodo.org/record/7106561 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.3.0 https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.3.0 https://dx.doi.org/10.5281/zenodo.3594533 |
op_rights |
Open Access info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.710656110.5281/zenodo.3594533 |
_version_ |
1797567415755735040 |