Novel Algorithms for Many-Body Classical Dynamics and Global Optimization

多体经典动力学和全局优化的新算法

• 批准号: 9306375
• 负责人: John Straub
• 金额: $ 21万
• 依托单位: Trustees of Boston University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-07-15 至 1996-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9306375&HistoricalAwards=false
• 关键词: Novel; Algorithms; Many; Body; Classical

9306375 Straub John Straub is funded by a grant from the Theoretical and Computational Chemistry Program to develop new algorithms for performing many-body classical dynamics and global energy optimization. He has recast the classical molecular dynamics problem into a Liouville operator which operates on a time dependent phase space distribution represented by a Hartree product of Gaussian wave packets. The result is a set of simple first order equations of motion for the approximate time-dependence of the distribution at contant temperature or energy. This methodology will be applied to studies of the dynamics of atoms or molecules on surfaces, the simulation of molecular fluids and biomolecules, and enhanced free energy perturbation calculations. In a second but related area of study, Straub will develop a method for finding the global energy minimum on a potential energy surface through an approximate solution to the Schrodinger equation in imaginary time. %%% Computer simulations have provided a number of molecular level insights into chemical processes which occur in solution and on surfaces. The technique is very powerful, but is limited by statistical sampling problems associated with the speed of current supercomputers and the time available to perform such simulations. Straub is developing a new algorithm for performing molecular simulations which should be a major improvement in statistical sampling. If successful, this new algorithm could provide a significant decrease in the amount of computational resources required to obtain meaningful sampling statistics in molecular simulations. ***

9306375 Straub John Straub由理论和计算化学计划资助，用于开发用于执行多体经典动力学和全局能量优化的新算法。 他已经重铸的经典分子动力学问题到一个刘维运营商运作的时间依赖相空间分布所代表的哈特里产品的高斯波包。 其结果是一组简单的一阶运动方程的近似时间依赖性的分布在恒定的温度或能量。 这种方法将被应用于表面上的原子或分子的动力学，分子流体和生物分子的模拟，以及增强的自由能微扰计算的研究。 在第二个但相关的研究领域，斯特劳布将开发一种方法，通过近似解薛定谔方程在虚时间找到全球能量最小的势能面。 计算机模拟提供了许多分子水平的洞察力，发生在溶液和表面上的化学过程。 该技术非常强大，但受到与当前超级计算机的速度和可用于执行此类模拟的时间相关的统计采样问题的限制。 斯特劳布正在开发一种新的算法，用于进行分子模拟，这应该是统计抽样的重大改进。 如果成功，这种新算法可以提供一个显着减少所需的计算资源量，以获得有意义的抽样统计在分子模拟。 ***