Electronic Structure, Dynamics and Transport in Strongly Interacting Systems.

哥伦比亚大学的大卫赖克曼教授获得了化学系化学理论、模型和计算方法项目的奖项，以开发新的理论和计算方法来研究新材料的结构和性质。 在这个项目中，他将扩展他对原子，分子和固态系统理论的研究，使之有可能使用复杂的计算机模型来研究显着较大分子的性质。 他的团队还将开发新的理论来解释固态分子和最新半导体材料中分子之间的相互作用。这项工作可能有助于设计最先进的设备，如更高效的太阳能电池和更强大的超导体。 此外，Reichman博士还将通过一个旨在教学生如何在纽约市学校建造这种新型设备的实践项目，进一步教育纽约市的学生。Reichman教授将研究各种方法，用于在辅助场量子蒙特卡罗（AF-QMC）方法中有效地选择试验波函数，以实现AF-QMC中的有效互相关。 他和他的团队还将研究计算方法来计算AF-QMC内的动态响应函数。 在电子-声子问题领域，他和他的团队开发了新的基于累积量的理论来计算输运性质，以及声子诱导的激子结合能重整化的从头算理论。 这项工作的科学部分将广泛影响催化剂和材料的设计，而推广部分将影响纽约市公立学校系统内的学生教育。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

Professor David Reichman of Columbia University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop new theoretical and computational methods to study the structure and properties of new materials. In this project, he will extend his research on the theory of atoms, molecules and solid-state systems to make it possible to study the properties of significantly larger molecules using sophisticated computer models. His group will also develop new theories to explain the interactions between molecules in the solid state and those in the newest semiconducting materials. This work may be useful in the design of state-of-the-art devices such as more efficient solar batteries and more powerful superconductors. In addition, Dr. Reichman will further the education of students in New York city via a hands-on program designed to teach students how to build such novel devices in New York City schools.Professor Reichman will investigate a variety of approaches for the computationally efficient selection of trial wave functions in the auxiliary field quantum Monte Carlo (AF-QMC) method for efficient transcorrelation within AF-QMC. He and his team will also investigate computational approaches to calculate dynamical response functions within AF-QMC. In the area of electron-phonon problems, he and his group develop novel cumulant-based theory for the calculation of transport properties, as well as an ab initio theory of phonon-inducted exciton binding energy renormalization. The scientific component of the work will broadly impact the design of catalysts and materials, while the outreach component will impact education of students within the New York City public school system.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.