Electronic Structure, Dynamics and Transport in Strongly Interacting Systems.

强相互作用系统中的电子结构、动力学和传输。

• 批准号: 1954791
• 负责人: David Reichman
• 金额: $ 47.39万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-06-01 至 2023-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1954791&HistoricalAwards=false
• 关键词: Electronic; Structure; Dynamics; Transport; Strongly

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.

哥伦比亚大学的David Reichman教授获得了化学系化学理论、模型和计算方法项目的奖励，以开发新的理论和计算方法来研究新材料的结构和性能。在这个项目中，他将扩展他在原子、分子和固态系统理论方面的研究，使使用复杂的计算机模型研究更大分子的性质成为可能。他的团队还将发展新的理论来解释固态分子和最新半导体材料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博士将通过一个动手项目来进一步教育纽约市的学生，该项目旨在教学生如何在纽约市的学校里建造这种新颖的设备。Reichman教授将研究辅助场量子蒙特卡罗（AF-QMC）方法中试验波函数的计算效率选择的各种方法，以实现AF-QMC内的有效相关。他和他的团队还将研究计算AF-QMC中动态响应函数的计算方法。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输运性质计算理论，以及声子诱导激子结合能重整化的从头计算理论。这项工作的科学部分将广泛影响催化剂和材料的设计，而外展部分将影响纽约市公立学校系统内学生的教育。该奖项反映了美国国家科学基金会的法定使命，并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，被认为值得支持。

项目成果

Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo

有机双自由基和多并苯的单重态-三重态能隙与辅助场量子蒙特卡罗

• DOI: 10.1021/acs.jctc.9b00534
• 发表时间: 2019
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Shee, James;Arthur, Evan J.;Zhang, Shiwei;Reichman, David R.;Friesner, Richard A.
• 通讯作者: Friesner, Richard A.

Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead

身份辅助场量子蒙特卡罗的随机分辨率：无开销的缩放缩减

• DOI: 10.1063/5.0015077
• 发表时间: 2020
• 期刊: The Journal of Chemical Physics
• 作者: Lee, Joonho;Reichman, David R.
• 通讯作者: Reichman, David R.

Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons

• DOI: 10.1103/physrevb.103.115123
• 发表时间: 2020-12
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Joonho Lee;Shiwei Zhang;D. Reichman

Response to"Exponential challenges in unbiasing quantum Monte Carlo algorithms with quantum computers"

• 发表时间: 2022-07
• 作者: Joonho Lee;D. Reichman;R. Babbush;N. Rubin;F. Malone;B. O’Gorman;W. Huggins

Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction.

多个稳定的异戊二烯复合物揭示了异戊二烯 +臭氧反应中的复杂入口通道动力学。

• DOI: 10.1021/jacs.0c02360
• 发表时间: 2020-06-17
• 期刊: Journal of the American Chemical Society
• 影响因子: 15
• 作者: Kumar M;Shee J;Rudshteyn B;Reichman DR;Friesner RA;Miller CE;Francisco JS
• 通讯作者: Francisco JS