Electron Correlations and the Properties of Metals and Insulators

技术概述：该奖项支持开发和改进预测大宗材料和分子络合物的电子和几何结构的方法的研究和教育。研究扩展了密度泛函理论(DFT)，密度泛函理论是研究此类物质的一种成功方法。初级扩展改进了对导致范德华相互作用的距离处的电子关联的处理。这一改进扩大了密度泛函的使用范围，超越了已经可以精确处理的稠密凝聚物质和孤立分子，并提供了改进处理稀疏物质的能力，包括生物物质以及范德瓦尔斯分子络合物。这项研究扩展了这位主要研究者和其他人发展的非经验范德华密度泛函所体现的先前的增强。所做的工作扩大了范德华密度泛函的适用范围，使其适用于更广泛的系统类型，并提高了其精度。将在研究过程中处理其他方法无法处理并证明改进效果的关键应用。这一发展的结果将包括要分发的健壮的计算机代码，从而使该方法更容易被更大的社区访问。这项工作的目的是增加我们对范德华相互作用如何与与密度重叠相关的短程现象合并的有限理解，特别是在太大而无法用波函数方法处理的系统中。因此，这使得可以处理比目前可能的更大的系统，并增加了我们对某些大系统如何运行的理解。所做的努力具有更广泛的影响，既有科学上的影响，也有教育上的影响。虽然密度泛函理论的计算效率已经对材料科学和工程产生了广泛的影响，但本文提出的工作将把密度泛函理论的有用性扩展到许多以前不可能实现的系统中，这些系统在许多不同的领域中都很普遍和重要。早期的例子包括根据第一性原理预测DNA扭曲的第一次计算。将增加的能力将有助于研究未来可能的氢燃料汽车的氢储存问题所需的那种复杂材料。这些计划包括一项与理解药物作用和药物设计相关的分子构型研究。这项工作在科学文献和会议中被广泛分享，开发的计算机代码也被共享。非技术摘要：该奖项支持研究和教育，以开发和改进预测大宗物质和单个分子的电子和几何结构的方法。研究扩展了密度泛函理论，该理论已经成为许多类型材料的一种成功的方法。主要的延伸改进了分子之间的作用力的处理，分子之间的距离从中等到很大。这一增强提供了改进处理稀疏物质的能力，包括生物物质以及弱分子复合体。正在进行的工作扩大了理论和计算方法的适用性，并提高了精度。将在研究过程中处理其他方法无法处理并证明改进效果的关键应用。这一发展的结果将包括要分发的健壮的计算机代码，从而使该方法更容易被更大的社区访问。这使得可以处理比目前可能的更大的系统，并增加了我们对某些大系统如何运行的理解。所做的努力具有更广泛的影响，既有科学上的影响，也有教育上的影响。虽然密度泛函理论的计算效率已经对材料科学和工程产生了广泛的影响，但这里提出的工作将把该理论的有用性扩展到许多以前不可能的系统，这些系统在许多不同的领域中普遍和重要。早期的例子包括预测DNA扭曲的第一次计算。将增加的能力将有助于研究未来可能的氢燃料汽车的氢储存问题所需的那种复杂材料。这些计划包括一项与理解药物作用和药物设计相关的分子构型研究。这项工作在科学文献和会议中被广泛分享，计算机程序可以免费获得。

TECHNICAL SUMMARY:This award supports research and education in developing and improving methods for predicting the electronic and geometrical structure of both bulk materials and molecular complexes. Research extends Density functional theory (DFT) which has been a successful method for much of such matter. The primary extension improves the treatment of electron correlations at a distance which lead to the van der Waals interaction. This enhancement expands the use of DFT beyond dense condensed matter and isolated molecules, which can already be treated accurately, and provides capabilities for improved treatment of sparse matter, including biological matter, as well as van der Waals molecular complexes. The research expands on previous enhancements embodied in the non-empirical van der Waals density functional developed by this principal investigator and others. The work being undertaken widens the applicability of the van der Waals density functional to a broad range of system types, and increases its accuracy. Key applications will be addressed in the course of the research that cannot be handled by other methods and which demonstrate the efficacy of the enhancements. The result of this development will include a robust computer codes to be distributed, thus putting the method within easy access of the greater community. The goal of the work is to increase our limited understanding on how the van der Waals interaction merges with the short-range phenomena associated with density overlap, especially in systems too large to be feasibly treated with wave-function methods. Accordingly this allows treatment of of much larger systems than possible at present and increases our understanding of how certain large systems function.The effort undertaken has broader impacts with both scientific and educational consequences. Though the computational effectiveness of Density Functional Theory has already had a broad impact on materials science and engineering, the work proposed here will extend the usefulness of DFT to a wide range of previously impossible systems which are prevalent and important in many different fields. Early examples include the first calculation from first principles that predicts the twist of DNA. There will be capabilities added that will help with complex materials of the sort needed to study the the hydrogen storage problem for the possible future hydrogen fueled vehicles. Included in the plans are a study of molecular configurations that are relevant to understanding drug action and drug design. This work is shared widely in the scientific literature and conferences and the computer codes developed are shared.NONTECHNICAL SUMMARY:This award supports research and education in developing and improving methods for predicting the electronic and geometrical structure of both bulk matter and individual molecules. Research extends Density functional theory which has been a successful method for many types of materials. The primary extension improves the treatment of forces between molecules that are separated by modest to large distances. This enhancement provides capabilities for improved treatment of sparse matter, including biological matter, as well as weak molecular complexes. The work being undertaken widens the applicability of the theoretical and computational methods and increases accuracy. Key applications will be addressed in the course of the research that cannot be handled by other methods and which demonstrate the efficacy of the enhancements. The result of this development will include a robust computer codes to be distributed, thus putting the method within easy access of the greater community. This allows treatment of of much larger systems than possible at present and increases our understanding of how certain large systems function.The effort undertaken has broader impacts with both scientific and educational consequences. Though the computational effectiveness of Density Functional Theory has already had a broad impact on materials science and engineering, the work proposed here will extend the usefulness of the theory to a wide range of previously impossible systems which are prevalent and important in many different fields. Early examples include the first calculation that predicts the twist of DNA. There will be capabilities added that will help with complex materials of the sort needed to study the the hydrogen storage problem for the possible future hydrogen fueled vehicles. Included in the plans are a study of molecular configurations that are relevant to understanding drug action and drug design. This work is shared widely in the scientific literature and conferences and the computer programs are made freely available.