2007 Time-Dependent Density-Functional Theory: GRC, Summer 2007, Colby College, Maine

该奖项由材料研究部和物理部资助，为第一届戈登研究会议提供部分支持。会议计划符合邀请演讲者的专业知识的预期标准和最高水平的知识交流的相关优点。会议有特别的优点，因为它侧重于时间依赖密度泛函理论和计算方法的基础上，这一理论。这些技术对于研究材料和其他由许多相互作用粒子组成的系统的动力学性质特别有前途。这一理论的应用包括计算：原子、分子、纳米结构、大块材料和物质的光学性质;电子如何通过大分子;原子、分子、纳米结构在强磁场和其他极端条件下的状态;生物分子中电子的状态。以计算为重点，本次会议有助于计算材料研究，物理，会议的影响被认为可能是高的，因为（1）它是在戈登研究会议的风格，其中有一个延长的时间段结构，以鼓励参与者之间的互动，除了正式的介绍和（2）该主题具体涉及第一原理动态模拟技术中的领先计算工具之一，以及（3）学生和早期职业研究人员将有机会聘请该领域的国际知名专家。 该计划涉及技术和理论，但在大多数情况下，会谈涵盖可以通过这种计算工具直接解决的物理量。NSF的支持将有助于提高少数群体和代表性不足的群体在会议上的参与，特别关注学生和早期职业科学家。 会议还汇集了不同的国际参与者，从而扩展了全球科学界国内参与者的经验。

NON-TECHNICAL SUMMARY:This award funded by the Division of Materials Research and the Physics Division provides partial support for the first Gordon Research Conference on time-dependent density-functional theory. The conference plans meet the expected standards of expertise in invited speakers and the associated merit of intellectual exchange of the highest caliber. The conference has particular merit because it focuses on time dependent density functional theory and computational approaches based on this theory. These techniques are particularly promising for the study of dynamical properties of materials and other systems composed of many interacting particles. Among the applications of this theory are the calculation: of optical properties of atoms, molecules, nanostructures, bulk materials, and matter; of how electrons move through large molecules; of the states of atoms, molecules, nanostructures in high magnetic fields and under other extreme conditions; of the states of electrons in biomolecules. With a focus on computation, this conference contributes to the cyberinfrastructure and cyberscience of the computational materials research, physics, and chemistry communities.The impact of the conference is deemed likely to be high because (1) it is in the Gordon Research Conference style where there is an extended period of time structured to encourage interactions between participants in addition to formal presentations and (2) the topic deals specifically with one of the leading computational tools in first principles dynamic simulation techniques and (3) students and early career researchers will have an opportunity to engage internationally known experts in the field. The program addresses technique and theory, but in the majority, talks cover physical quantities that can be directly addressed through this computational tool.NSF support will help to enhance the participation of minority and underrepresented groups at the conference, with special attention given to students and early career scientists. The conference also brings together a diverse group of international participants and so extends the experiences of domestic participants in the global scientific community.