Extending the Time and Length Scale of Electronic Structure Methods Through Force Matching

通过力匹配扩展电子结构方法的时间和长度范围

• 批准号: 2245371
• 负责人: Feng Wang
• 金额: $ 44.05万
• 依托单位: University of Arkansas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-03-01 至 2026-02-28
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2245371&HistoricalAwards=false
• 关键词: Extending; Time; Length; Scale; Electronic

WIth support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Feng Wang of the University of Arkansas at Fayetteville is developing a new method to connect forces from quantum mechanics to the understanding chemical properties. While any property, in principle, can be computed with the fundamental equations of quantum mechanics, such computations quickly become too complex to be practical. The new method, adaptive force matching (AFM), maps such first principles calculations to simple mathematical expressions and thus allow macroscopic properties of materials to be computed with a tractable computational cost. Specfic systems to be studied by the Wang research team will involve predictions of solubility, of minerology processes under cryogenic conditions, and of properties of microporous crystals. The research is expected to have long range scientific broader impacts in functional materials, and even potentially drug design and planetary science. Dr. Feng Wang will also train next generation scientists with a collaboration between the departments of chemistry and theatre, where students in chemistry will be mentored by master of fine arts students for engaging presentations of chemistry concepts. Educational videos will be produced as part of this collaboration.Under this award, Professor Feng Wang and his research group are developing methods that will extend the time and length scale of electronic structure calculations to enable predictive simulations of ensemble properties and of slow dynamics. The adaptive force matching method maps potential energy surfaces of electronic structure methods computed in the condensed phase to simple molecular mechanics energy expressions. The advantage of this technique is to enable molecular dynamics simulations at larger length and time scales on a potential energy surface that remains accurate to the reference electronic structure. In the proposed work, further development of AFM will incorporate better regularization of parameters through cross validations and Baysesian inference. A new method to treat polarization is also being developed. The method will be used to predict solubilities of molecular liquids, to study mineralogical processes under cryogenic conditions, and to compute properties of microporous crystals.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学理论、模型和计算方法项目的支持下，位于费耶特维尔的阿肯色州大学的王峰教授正在开发一种新方法，将量子力学中的力与理解化学性质联系起来。虽然任何性质原则上都可以用量子力学的基本方程计算，但这种计算很快变得过于复杂而不实用。新的方法，自适应力匹配（AFM），映射这样的第一原理计算到简单的数学表达式，从而允许材料的宏观性能计算与一个易于处理的计算成本。Wang研究小组将要研究的特定系统将涉及溶解度的预测，低温条件下的矿物学过程以及微孔晶体的性质。 预计该研究将对功能材料、甚至潜在的药物设计和行星科学产生长期、更广泛的科学影响。王峰博士还将与化学系和戏剧系合作培养下一代科学家，化学系的学生将由美术硕士生指导，以吸引化学概念的介绍。 在该奖项下，王峰教授及其研究小组正在开发方法，以延长电子结构计算的时间和长度范围，从而实现系综性质和慢动力学的预测模拟。自适应力匹配方法将凝聚相中计算的电子结构方法的势能面映射到简单的分子力学能量表达式。 这种技术的优点是能够在势能面上以更大的长度和时间尺度进行分子动力学模拟，该势能面对参考电子结构保持准确。在所提出的工作中，AFM的进一步发展将通过交叉验证和贝叶斯推理来更好地正则化参数。一种新的方法来处理偏振也正在开发中。该方法将用于预测分子液体的溶解度，研究低温条件下的矿物学过程，并计算微孔晶体的性质。该奖项反映了NSF的法定使命，并已被认为是值得通过使用基金会的知识价值和更广泛的影响审查标准进行评估的支持。