ORIGINAL RESEARCH
Published on 27 Jul 2023
Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO
doi 10.3389/fchem.2023.1232425
- 1,615 views
- Frontiers in Chemistry
- Theoretical and Computational Chemistry
- Research Topics
- Challenges and Opportunities for Computational Chemistry in the Exascale Era
Challenges and Opportunities for Computational Chemistry in the Exascale Era
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ORIGINAL RESEARCH
Published on 14 Jun 2023
Coupled cluster theory on modern heterogeneous supercomputers
doi 10.3389/fchem.2023.1154526
- 3,137 views
- 2 citations
ORIGINAL RESEARCH
Published on 26 May 2023
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
doi 10.3389/fchem.2023.1156891
- 2,287 views
