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CAREER: CDS&E: Nonlocal and Periodic Density Embedding

职业：CDS

基本信息

批准号：
1553993
负责人：
Michele Pavanello
金额：
$ 64.89万
依托单位：
Rutgers University Newark
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2016
资助国家：
美国
起止时间：
2016-12-01 至 2022-11-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1553993&HistoricalAwards=false
关键词：
CAREER CDS&amp Nonlocal Periodic Density

项目摘要

Michele Pavanello of Rutgers University, Newark is supported by an award from the Chemical Theory, Models and Computational Methods program to develop a novel computational chemistry methods and software. The goal of modern theoretical chemistry is to be able to predict properties of materials and molecular reactivity ahead of costly experiments. This has led to a reformulation of quantum mechanics called Density Functional Theory or DFT. Although current implementations of DFT find much broader applicability than any other quantum chemistry method, their application to realistically sized model systems is still problematic. This project tackles these problems head-on and explores an alternative to DFT called subsystem DFT. Subsystem DFT is a reformulation of DFT potentially capable of approaching much larger system sizes with no appreciable loss of accuracy of the simulations. There are three main goals of this project: 1) develop new subsystem DFT computer software, 2) apply the software to fundamental systems such as water, photovoltaic cells, and catalysis systems, 3) train students from underrepresented backgrounds in the fields of theoretical chemistry and computer coding. The impacts are to advance the accuracy and efficiency of theoretical chemistry methods and to use the new methods to better understand fundamental real-world systems while training the future workforce. The project centers on partitioning the electron density into subsystem contributions leading to a subsystem formulation of DFT. This results in a new computational framework based on a plane waves basis set capable of modeling semiconductors, conductors and bulk systems. Additional project activities include developing functionals of the kinetic energy and the exchange-correlation energy aimed at making subsystem DFT predictive and quantitative beyond semilocal and hybrid Kohn-Sham DFT. Specifically, the scientific impacts are computational / algorithmic advances with the goal of outputting a massively parallel code capable of exploiting the locality of electronic structures with an unprecedented efficiency and for a wide class of model systems.

纽瓦克罗格斯大学的Michele Pavanello获得了化学理论、模型和计算方法项目的奖励，开发了一种新的计算化学方法和软件。现代理论化学的目标是能够在昂贵的实验之前预测材料的性质和分子的反应性。这导致了量子力学的重新表述，称为密度泛函理论或DFT。尽管目前DFT的实现比任何其他量子化学方法都有更广泛的适用性，但它们在实际尺寸模型系统中的应用仍然存在问题。本项目直接解决了这些问题，并探索了DFT的替代方案，称为子系统DFT。子系统DFT是DFT的一个重新表述，有可能接近更大的系统规模，而没有明显的模拟精度损失。这个项目有三个主要目标：1)开发新的子系统DFT计算机软件，2)将软件应用于基础系统，如水，光伏电池和催化系统，3)培养理论化学和计算机编码领域中代表性不足的背景的学生。其影响是提高理论化学方法的准确性和效率，并使用新方法更好地理解基本的现实世界系统，同时培训未来的劳动力。该项目的重点是将电子密度划分为子系统贡献，从而得出DFT的子系统公式。这导致了一种新的基于平面波基集的计算框架，能够对半导体、导体和体系统进行建模。其他项目活动包括开发动能和交换相关能的功能，旨在使子系统DFT超越半局部和混合Kohn-Sham DFT的预测和定量。具体来说，科学影响是计算/算法的进步，其目标是输出大量并行代码，能够以前所未有的效率和广泛的模型系统利用电子结构的局部性。