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

在化学系化学理论、模型和计算方法计划的支持下，阿肯色大学费耶特维尔分校的王峰教授正在开发一种新的方法，将量子力学中的力与理解化学性质联系起来。虽然原则上任何性质都可以用量子力学的基本方程来计算，但这样的计算很快变得太复杂而不实用。这种新的方法，自适应力匹配(AFM)，将这种第一性原理计算映射到简单的数学表达式，从而允许以易于处理的计算成本来计算材料的宏观性质。Wang研究组将研究的特定系统将包括对溶解度、低温条件下的矿物学过程和微孔晶体性质的预测。预计这项研究将对功能材料产生更广泛的长期科学影响，甚至可能对药物设计和行星科学产生影响。王峰博士还将与化学系和戏剧系合作，培训下一代科学家，在那里，化学专业的学生将接受美术硕士学生的指导，让他们参与化学概念的陈述。将制作教育视频作为合作的一部分。在这一奖项下，王峰教授和他的研究小组正在开发方法，将扩展电子结构计算的时间和长度尺度，以实现对系综性质和慢动力学的预测性模拟。自适应力匹配方法将在凝聚相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保持与参考电子结构准确的势能面上进行更大长度和时间尺度的分子动力学模拟。在拟议的工作中，AFM的进一步发展将包括通过交叉验证和贝叶斯推理更好地正则化参数。一种治疗偏振的新方法也在开发中。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，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.