Electron Correlations and the Properties of Metals and Insulators

该奖项支持开发和改进预测散装材料和分子复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），这是一个成功的方法，为许多这样的问题。初级扩展改进了在一定距离处的电子关联的处理，这导致了货车德瓦耳斯相互作用。这种增强将DFT的使用扩展到已经可以精确处理的致密凝聚物质和孤立分子之外，并提供了改进稀疏物质（包括生物物质）以及货车范德华分子复合物的处理的能力。这项研究扩展了以前的增强体现在非经验的货车德瓦尔斯密度泛函开发的主要研究者和其他人。 正在进行的工作扩大了适用性的货车范德瓦尔斯密度泛函广泛的系统类型，并提高其准确性。 在研究过程中，将讨论无法通过其他方法处理的关键应用程序，并证明增强功能的有效性。这一发展的结果将包括一个强大的计算机代码分发，从而把更大的社区容易访问的方法。这项工作的目标是增加我们对货车德瓦尔斯相互作用如何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，这使得治疗更大的系统比目前可能的，并增加了我们的理解如何某些大系统的功能。所进行的努力具有更广泛的影响，科学和教育的后果。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DFT的有用性扩展到许多不同领域中普遍存在和重要的以前不可能的系统。早期的例子包括第一个根据第一原理预测DNA扭曲的计算。将有能力增加，这将有助于复杂的材料需要研究的氢存储问题，为未来可能的氢燃料汽车。这些计划包括对与理解药物作用和药物设计相关的分子构型的研究。这项工作在科学文献和会议中广泛分享，开发的计算机代码也被分享。非技术性总结：该奖项支持开发和改进预测散装物质和单个分子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，该理论已成为许多类型材料的成功方法。初级延伸改进了对由适度到大距离分开的分子之间的力的处理。这种增强提供了改善稀疏物质（包括生物物质）以及弱分子复合物的处理的能力。 正在进行的工作扩大了理论和计算方法的适用性，并提高了准确性。 在研究过程中，将讨论无法通过其他方法处理的关键应用程序，并证明增强功能的有效性。这一发展的结果将包括一个强大的计算机代码分发，从而把更大的社区容易访问的方法。这使得治疗的更大的系统比目前可能的，并增加了我们的理解如何某些大系统的功能。所进行的努力具有更广泛的影响与科学和教育的后果。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理论的有用性扩展到许多不同领域中普遍和重要的以前不可能的系统。早期的例子包括预测DNA扭曲的第一次计算。将有能力增加，这将有助于复杂的材料需要研究的氢存储问题，为未来可能的氢燃料汽车。这些计划包括对与理解药物作用和药物设计相关的分子构型的研究。这项工作在科学文献和会议中广泛分享，计算机程序免费提供。

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.