VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems.
Comput. Phys. Commun., 2025
QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems.
Comput. Phys. Commun., 2024
SHORYUKEN: An open-source software package for calculating nonlocal exchange interactions in nanowires.
Comput. Phys. Commun., 2024
MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries.
Comput. Phys. Commun., 2024
TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems.
Comput. Phys. Commun., 2024
Cost-Effective Methodology for Complex Tuning Searches in HPC: Navigating Interdependencies and Dimensionality.
Proceedings of the IEEE International Parallel and Distributed Processing Symposium, 2024
FT K-Means: A High-Performance K-Means on GPU with Fault Tolerance.
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Proceedings of the IEEE International Conference on Cluster Computing, 2024
FT-BLAS: A Fault Tolerant High Performance BLAS Implementation on x86 CPUs.
IEEE Trans. Parallel Distributed Syst., December, 2023
High-dimensional multi-fidelity Bayesian optimization for quantum control.
Mach. Learn. Sci. Technol., December, 2023
Implementation of real-time TDDFT for periodic systems in the open-source PySCF software package.
J. Comput. Chem., 2023
Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs.
Proceedings of the 37th International Conference on Supercomputing, 2023
KF K-means: A High Performance K-means Implementation using Kernel Fusion.
Proceedings of the IEEE International Conference on Big Data, 2023
HADOKEN: An open-source software package for predicting electron confinement effects in various nanowire geometries and configurations.
Comput. Phys. Commun., 2022
ML-based Performance Portability for Time-Dependent Density Functional Theory in HPC Environments.
Proceedings of the IEEE/ACM International Workshop on Performance Modeling, 2022
Acceleration of Parallel-Blocked QR Decomposition of Tall-and-Skinny Matrices on FPGAs.
ACM Trans. Archit. Code Optim., 2021
NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems.
Comput. Phys. Commun., 2021
Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach.
J. Comput. Chem., 2020
Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks.
J. Comput. Chem., 2018
Electronic structure of the S<sub>1</sub> state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
J. Comput. Chem., 2013
Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher.
J. Comput. Chem., 2009
Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1, 2-dihaloethanes.
J. Comput. Chem., 2008
Thermodynamic calculations for molecules with asymmetric internal rotors - application to 1, 3-butadiene.
J. Comput. Chem., 2007