Development & Applications of Density Functional Methods

发展

• 批准号: 1362927
• 负责人: Weitao Yang
• 金额: $ 45万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-07-01 至 2018-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1362927&HistoricalAwards=false
• 关键词: Development; & Applications; Density; Functional

Weitao Yang of Duke University is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop new electronic structure methods. Electronic structure calculations provide fundamental information about molecular structure and molecular interactions, with broad applications in science and engineering. Because of its efficiency and its good accuracy for many applications, density functional theory (DFT) is the method of choice for such calculations for large systems. There are, however, many important applications where current DFT methods do not give accurate results. This proposal aims to build on the insight and progress made recently in order to develop the next-generation density functional approximations for accurate and efficient determination of electronic structure of large systems that are found in biology, chemistry, physics, engineering and nano-science and technology.With various theoretical strategies, the research effort will focus on exploring the functional forms needed to approximate exact conditions with fractional charges and spins, following two complementary directions: (1) Constructing approximations from first-principles many-body theory, particularly via the pairing matrix fluctuation formulation and (2) Imposing known exact conditions in terms of fractional variables on commonly-used functionals. The functionals developed will be theoretically sound, and have minimal delocalization and static correlation errors. They will be accurate for a broad range of applications and advance the frontiers of DFT towards the correct descriptions of thermochemistry, reaction kinetics, charge transfer, organic and transition metal molecules to bulk materials. The research approach will be based on derivation from theory and physics, using the minimal number of parameters . The proposed work should contribute to the progress of theoretical and computational chemistry in becoming an equal partner with other more traditional fields of chemistry.

杜克大学化学学部化学理论、模型和计算方法项目支持杨伟涛教授开发新的电子结构方法。电子结构计算提供了分子结构和分子相互作用的基本信息，在科学和工程中有着广泛的应用。由于密度泛函理论（DFT）在许多应用中具有高效率和良好的精度，因此密度泛函理论（DFT）是大型系统此类计算的首选方法。然而，在许多重要的应用中，当前的DFT方法不能给出准确的结果。本提案旨在以最近取得的见解和进展为基础，开发下一代密度泛函近似，以准确有效地确定生物，化学，物理，工程和纳米科学与技术中大型系统的电子结构。利用各种理论策略，研究工作将集中在探索具有分数电荷和自旋的精确条件的近似所需的函数形式，以下两个互补方向：(1)从第一性原理多体理论构建近似，特别是通过配对矩阵波动公式；(2)根据分数变量对常用泛函施加已知的精确条件。所开发的函数在理论上是合理的，并且具有最小的离域和静态相关误差。它们将在广泛的应用中是准确的，并将DFT的前沿推进到热化学，反应动力学，电荷转移，有机和过渡金属分子到大块材料的正确描述。研究方法将基于理论和物理推导，使用最小数量的参数。建议的工作应有助于理论和计算化学的进展，成为与其他更传统的化学领域平等的伙伴。