研究紹介
研究テーマ
Theoretical and numerical simulations for quantum molecular reaction processes.
キーワード
経歴
My research focuses on advancing computational and theoretical techniques for molecular simulations. My work includes developing innovative methods to solve the molecular Schrödinger equation, designing accurate numerical approaches with spectral convergence for quantum molecular dynamics processes, and developing time-dependent wavepacket techniques to enhance molecular dynamics simulations. These advancements aim to improve the precision and efficiency of studying molecular systems. Currently, my focus is on designing a theoretical and numerical framework for chemical reaction dynamics, integrating chemical reaction paths with phase space geometry.
代表的な研究成果
- Product state-resolved reactive scattering calculations using stairshaped grids in hyperspherical coordinates for the quantum wavepacket method
Umer, U., Usama, S.M., Zhao, H., Sun, Z. Theor Chem Acc, 2024, 143, 61
DOI: 10.1007/s00214-024-03133-w -
A time-dependent quantum wavepacket method on stair-shaped grids for reactive scattering using the hyperspherical coordinates
Umer, U., Usman, S.K., Usama, S.M., Zhao, H., Sun Z.,
Chem. Phy. Lett., 2024, 837, 141060
DOI: 10.1016/j.cplett.2023.141060 - High Order Split Operators for the Time-Dependent Wavepacket method of Triatomic Reactive Scattering in Hyperspherical Coordinates
Umer, U., Zhao, H., Usman, S.K., Sun, Z.,
Entropy, 2019, 21(10), 979
DOI: 10.3390/e21100979 - An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings
Zhao, H.L., Umer, U., Hu, X.X., Xie, D.Q., Sun, Z.G.
J. Chem. Phys., 2019, 150, 134105
DOI: 10.1063/1.5085651