GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics
GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the “PySCES” code interface, a Python code for semiclassical dynamics with on-the-fly el...
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| Published in | The Journal of chemical physics Vol. 161; no. 8 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Institute of Physics
28.08.2024
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 1089-7690 |
| DOI | 10.1063/5.0223628 |
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| Abstract | GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the “PySCES” code interface, a Python code for semiclassical dynamics with on-the-fly electronic structure, including parallelization over multiple GPU nodes. We showcase the abilities of this code and present timings for two benchmark systems: fulvene solvated in acetonitrile and a charge transfer system in which a photoexcited zinc-phthalocyanine donor transfers charge to a fullerene acceptor through multiple electronic states on an ultrafast timescale. Our implementation paves the way for an efficient semiclassical approach to model the nonadiabatic excited state dynamics of complex molecules, materials, and condensed phase systems. |
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| AbstractList | GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the "PySCES" code interface, a Python code for semiclassical dynamics with on-the-fly electronic structure, including parallelization over multiple GPU nodes. We showcase the abilities of this code and present timings for two benchmark systems: fulvene solvated in acetonitrile and a charge transfer system in which a photoexcited zinc-phthalocyanine donor transfers charge to a fullerene acceptor through multiple electronic states on an ultrafast timescale. Our implementation paves the way for an efficient semiclassical approach to model the nonadiabatic excited state dynamics of complex molecules, materials, and condensed phase systems.GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the "PySCES" code interface, a Python code for semiclassical dynamics with on-the-fly electronic structure, including parallelization over multiple GPU nodes. We showcase the abilities of this code and present timings for two benchmark systems: fulvene solvated in acetonitrile and a charge transfer system in which a photoexcited zinc-phthalocyanine donor transfers charge to a fullerene acceptor through multiple electronic states on an ultrafast timescale. Our implementation paves the way for an efficient semiclassical approach to model the nonadiabatic excited state dynamics of complex molecules, materials, and condensed phase systems. GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the “PySCES” code interface, a Python code for semiclassical dynamics with on-the-fly electronic structure, including parallelization over multiple GPU nodes. We showcase the abilities of this code and present timings for two benchmark systems: fulvene solvated in acetonitrile and a charge transfer system in which a photoexcited zinc-phthalocyanine donor transfers charge to a fullerene acceptor through multiple electronic states on an ultrafast timescale. Our implementation paves the way for an efficient semiclassical approach to model the nonadiabatic excited state dynamics of complex molecules, materials, and condensed phase systems. |
| Author | Myers, Christopher A. Miyazaki, Ken Isborn, Christine M. Trepl, Thomas Ananth, Nandini |
| Author_xml | – sequence: 1 givenname: Christopher A. surname: Myers fullname: Myers, Christopher A. organization: Department of Chemistry and Biochemistry, University of California Merced – sequence: 2 givenname: Ken surname: Miyazaki fullname: Miyazaki, Ken organization: Department of Chemistry, Northwestern University – sequence: 3 givenname: Thomas surname: Trepl fullname: Trepl, Thomas organization: Theoretical Physics IV, University of Bayreuth – sequence: 4 givenname: Christine M. surname: Isborn fullname: Isborn, Christine M. organization: Department of Chemistry and Biochemistry, University of California Merced – sequence: 5 givenname: Nandini surname: Ananth fullname: Ananth, Nandini email: ananth@cornell.edu organization: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/39193942$$D View this record in MEDLINE/PubMed |
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