Classical, Semiclassical, and Quantum Modeling of Nonlinear Vibrational Spectroscopy of Biomolecular and Liquid Phase Systems

康奈尔大学的Roger Loring教授获得了理论和计算化学计划的奖项，用于开发用于计算凝聚相系统非线性光谱中各种可观测量的理论方法。研究的重点是确定量子效应在这些系统的非线性振动响应中的重要程度。研究的两个部分正在进行：（1）一般模型的调查，如低维系统的耦合非谐振子，可以找到精确的解决方案;（2）进一步发展的PI的先前工作的使用赫尔曼-克鲁克传播子的半经典近似。后一个项目包括分子动力学模拟，正在与斯坦福大学Michael Fayer教授领导的实验小组合作进行。 这项工作对液体和生物分子系统的理解产生了更广泛的影响。

Prof. Roger Loring of Cornell University is supported by an award from the Theoretical and Computational Chemistry program for the development of theoretical methods for the computation of various observables in nonlinear spectroscopy of condensed phase systems. The research focuses on determining the extent to which quantum effects are important in the nonlinear vibrational response of these systems. Two parts of the research are being carried out: (1) an investigation of generic models such as low-dimensional systems of coupled anharmonic oscillators for which exact solutions can be found; and (2) further development of the PI's prior work on the use of the Herman-Kluk propagator for semiclassical approximation. The latter project includes molecular dynamics simulations and is being carried out in collaboration with an experimental group led by Prof. Michael Fayer of Stanford University. The work is having a broader impact on the understanding of liquids and biomolecular systems.