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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ftzenodo:oai:zenodo.org:7106561 2023-05-15T17:53:44+02:00 Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method Alexey V. Akimov Mohammad Shakiba Brendan Smith Matthew Dutra Kosuke Sato Story Temen Wei Li Xiang Sun Liz Stippell Matthew Chan 2022-09-23 https://zenodo.org/record/7106561 https://doi.org/10.5281/zenodo.7106561 unknown https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.3.0 doi:10.5281/zenodo.3594533 https://zenodo.org/record/7106561 https://doi.org/10.5281/zenodo.7106561 oai:zenodo.org:7106561 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2022 ftzenodo https://doi.org/10.5281/zenodo.710656110.5281/zenodo.3594533 2023-03-11T04:11:25Z 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; Software Orca Zenodo Meek ENVELOPE(-64.246,-64.246,-65.246,-65.246) |
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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 |
Software |
author |
Alexey V. Akimov Mohammad Shakiba Brendan Smith Matthew Dutra Kosuke Sato Story Temen Wei Li Xiang Sun Liz Stippell Matthew Chan |
spellingShingle |
Alexey V. Akimov Mohammad Shakiba Brendan Smith Matthew Dutra Kosuke Sato Story Temen Wei Li Xiang Sun Liz Stippell Matthew Chan Quantum-Dynamics-Hub/libra-code: Libra with the QTAG method |
author_facet |
Alexey V. Akimov Mohammad Shakiba Brendan Smith Matthew Dutra Kosuke Sato Story Temen Wei Li Xiang Sun Liz Stippell Matthew Chan |
author_sort |
Alexey V. Akimov |
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 |
publishDate |
2022 |
url |
https://zenodo.org/record/7106561 https://doi.org/10.5281/zenodo.7106561 |
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ENVELOPE(-64.246,-64.246,-65.246,-65.246) |
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Meek |
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Meek |
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Orca |
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Orca |
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https://github.com/Quantum-Dynamics-Hub/libra-code/tree/v5.3.0 doi:10.5281/zenodo.3594533 https://zenodo.org/record/7106561 https://doi.org/10.5281/zenodo.7106561 oai:zenodo.org:7106561 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.710656110.5281/zenodo.3594533 |
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1766161443664691200 |