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Decode: Data-driven Exascale Control of Optically Driven Excitations in Chemical and Material Systems

Description: DECODE: DATA-DRIVEN EXASCALE CONTROL OF OPTICALLY DRIVEN EXCITATIONS IN CHEMICAL AND MATERIAL SYSTEMS
Amount: $2,000,000
Funding type: grant
Funder scheme: OFFICE OF SCIENCE FINANCIAL ASSISTANCE PROGRAM
Start date: 2021-08-15
End date: 2023-08-14
Funded outputs count: 22
Funder award ID: DESC0022209
OpenAlex ID: G7990909665
SQUIRREL: An open-source software suite for quantum dynamics calculations on complex geometries with time-dependent electric/magnetic fields
2025 · Simon N. Sandhofer, Mahmut S. Okyay, et al. · Computer Physics Communications · 2
Unconventional nonlinear Hall effects in twisted multilayer 2D materials
2025 · Mahmut Sait Okyay, Min Choi, et al. · npj 2D Materials and Applications · 13
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Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments
2024 · Qiang Xu, Daniel Weinberg, et al. · Journal of the American Chemical Society · 10
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Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”
2024 · Gabriel Phun, Bryan Wong · ChemRxiv
VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems
2024 · José M. Rodríguez-Borbón, Xian Wang, et al. · Computer Physics Communications · 4
FT K-Means: A High-Performance K-Means on GPU with Fault Tolerance
2024 · Shixun Wu, Yitong Ding, et al. · Proceedings · 7
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QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems
2024 · Min Choi, Mahmut Sait Okyay, et al. · Computer Physics Communications · 19
MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries
2024 · Yuan Chen, Mahmut Sait Okyay, et al. · Computer Physics Communications · 5
TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems
2023 · José M. Rodríguez-Borbón, Xian Wang, et al. · Computer Physics Communications · 7
Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems
2023 · Qiang Xu, Mauro Del Ben, et al. · Journal of Chemical Theory and Computation · 13
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FT-GEMM: A Fault Tolerant High Performance GEMM Implementation on x86 CPUs
2023 · Shixun Wu, Yujia Zhai, et al. · ACM International Symposium on High-Performance Parallel and Distributed Computing (HPDC) · 5
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A review of emerging photoinduced degradation methods for per- and polyfluoroalkyl substances in water
2023 · Zulfikhar A Ali, Sharma SRKC Yamijala, et al. · Current Opinion in Chemical Engineering · 23
Surface‐modified Ag@Ru‐P25 for photocatalytic CO 2 conversion with high selectivity over CH 4 formation at the solid–gas interface
2023 · Chaitanya B. Hiragond, Sohag Biswas, et al. · Carbon Energy · 42
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Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations
2023 · Hyuna Kwon, Anshuman Kumar, et al. · The Journal of Physical Chemistry B · 21
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Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs
2023 · Shixun Wu, Yujia Zhai, et al. · International Conference on Supercomputing · 14
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Improving Energy Saving of One-Sided Matrix Decompositions on CPU-GPU Heterogeneous Systems
2023 · Jieyang Chen, Xin Liang, et al. · ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming · 4
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Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package
2022 · Kota Hanasaki, Zulfikhar A. Ali, et al. · Journal of Computational Chemistry · 28
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Plasmon-induced excitation energy transfer in silver nanoparticle dimers: A real-time TDDFTB investigation
2022 · Zhen Liu, M. Belén Oviedo, et al. · The Journal of Chemical Physics · 20
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Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites
2022 · Bishal Boro, Mrinal K. Adak, et al. · Nanoscale · 25
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Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics
2022 · Yuanqi Gao, Xian Wang, et al. · Physical Chemistry Chemical Physics · 12
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6 nm super-resolution optical transmission and scattering spectroscopic imaging of carbon nanotubes using a nanometer-scale white light source
2021 · Xuezhi Ma, Qiushi Liu, et al. · Nature Communications · 37
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