Systematic approach to Density Functional Theory

密度泛函理论的系统方法

• 批准号: 1464795
• 负责人: Kieron Burke
• 金额: $ 48万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-05-01 至 2019-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1464795&HistoricalAwards=false
• 关键词: Systematic; approach; Density; Functional; Theory

Kieron Burke of the University of California-Irvine is supported by an award from the Chemical Theory, Models and Computational Methods program to develop methods that improve the accuracy and reliability of electronic structure calculations. Modern chemical and materials research increasingly relies on electronic structure calculations, i.e., solving the equations of quantum mechanics for electrons to predict or understand physical and chemical properties. Burke's method uses very fundamental properties of quantum mechanics to derive improved approximations in a highly systematic fashion. The intellectual value is to understand the quantum nature of electrons more deeply than before, in a way that significantly reduces errors. The impact could be significant, as it could improve electronic structure calculations for thousands of scientific papers each year, including those related to drug discovery, and to the identification of new catalysts, and new phases of matter. There is also a broad-based educational component, as graduate, undergraduate, and high school students are involved in the research.Burke and his research group combine theoretical methods from three different disciplines. A systematic non-empirical approach to density functional approximation is used, via an asymptotic expansion in powers of Planck's constant, the fundamental quantity that determines the strength of quantum effects. For model systems, the approximations can be found explicitly, and yield far more accurate results than previous formulas. For realistic systems (molecules and materials), the general forms can be used to deduce asymptotically exact approximations that significantly improve on those in use today, and constrain more sophisticated approaches. The methods are also applied to the problem of orbital-free electronic structure calculations, which holds the promise of making much larger distance and time scales accessible to density functional theory (DFT) calculations. The work includes an alternative strategy to the DFT framework in use today, called potential functional theory. A natural connection with thermal DFT has the potential to lead to useful applications in the time-dependent density functional theory of molecules and of warm dense matter.

化学理论，模型和计算方法计划的奖项支持加利福尼亚大学 - 艾尔文大学的基隆·伯克（Kieron Burke），以开发提高电子结构计算的准确性和可靠性的方法。现代化学和材料研究越来越依赖于电子结构计算，即求解电子机械的方程式以预测或理解物理和化学性质。 伯克的方法使用量子力学的非常基本的特性来以高度系统的方式得出改善的近似值。 智力价值是要比以前更深入地了解电子的量子性质，从而大大减少了错误。这种影响可能是重大的，因为它可以改善每年数千本科学论文的电子结构计算，包括与药物发现有关的论文，与新催化剂的识别以及物质的新阶段。 作为研究生，本科生和高中生也参与了研究。Burke及其研究小组结合了三个不同学科的理论方法。通过渐近扩张普朗克常数的渐近扩张，使用了一种系统的非经验方法，该方法是确定量子效应强度的基本数量。对于模型系统，可以明确地找到近似值，并比以前的公式更准确地产生结果。对于逼真的系统（分子和材料），可以使用一般形式推断出渐近确切的近似值，从而显着改善当今使用的人，并限制更复杂的方法。这些方法还应用于无轨道电子结构计算的问题，这有望使更大的距离和时间尺度可用于密度功能理论（DFT）计算。这项工作包括当今使用的DFT框架的替代策略，称为潜在功能理论。与热DFT的自然联系有可能导致在分子的时间依赖性密度功能理论和温暖的密度理论中实现有用的应用。