Semiclassical Molecular Dynamics in Extended Systems

扩展系统中的半经典分子动力学

• 批准号: 9725462
• 负责人: Vartkess Apkarian
• 金额: $ 32.57万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-02-01 至 2001-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9725462&HistoricalAwards=false
• 关键词: Semiclassical; Molecular; Dynamics; Extended; Systems

V. Ara Apkarian is suported by a grant from the Theoretical and Computational Chemistry Program to perform semiclassical molecular dynamics simulations of quantum dynamic effects in extended systems. This approach has already been developed and employed successfully for gas-phase spectroscopy. The methodology is now being applied to the spectroscopy of cryogenic solids, condensed hydrogen, and hydrogen-bonded networks, as well as room-temperature liquid resonance-Raman and photon-echo spectroscopies. Quantum effects are simulated with a `black box` dependent only on inputted potential energy parameters. Due to the many degrees of freedom in these applications, the computations are very intensive. This is partially remedied by relying on short-time propagation with wavefunction reconstruction through repeated Monte Carlo sampling. In order to understand quantum dynamics in systems of large dimensionality, such as liquids and solids, new simulation methods are needed. In condensed phase spectroscopy in particular, connecting observables to the underlying molecular structures and their motions currently relies on approximate techniques. Theoretical developments that aim toward a microscopic understanding of condensed phase spectra are invaluable tools in the interpretation and design of experiments.

V. ara apkarian受到理论和计算化学计划的赠款，以对扩展系统中的量子动态效应进行半经典分子动力学模拟。 这种方法已经成功地用于气相光谱法。现在，该方法应用于低温固体，冷凝氢和氢键网络的光谱，以及室温液体共振 - 拉曼和光子回声光谱。 仅根据输入的势能参数来模拟量子效应。 由于这些应用中的自由度很高，因此计算非常密集。 通过重复的蒙特卡洛抽样依靠短时传播和波函数重建，可以部分纠正这一点。 为了了解大维系统（例如液体和固体）的量子动力学，需要新的模拟方法。 特别是在凝结相光谱法中，将可观察物与基础分子结构连接起来及其动作目前依赖于近似技术。 旨在对凝结相光谱了解微观理解的理论发展是实验解释和设计的宝贵工具。