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NEXMD v2.0 非adiabatic 激发状态分子动力学模拟软件包

Victor M Freixas1, Walter Malone2, Xinyang Li3

  • 1Departments of Chemistry and Physics and Astronomy, University of California, Irvine, California 92697-2025, United States.

Journal of chemical theory and computation
|July 28, 2023
PubMed
概括

NEXMD v2.0引入了新的量子古典动力学方法,Ehrenfest动力学 (EHR) 和Ab-Initio多重克隆 (AIMC),增强了分子模拟. 这些方法,以及轨迹表面跳跃 (TSH),为光动力学和振动合提供了更深入的见解.

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