ITR - Computational Tools for Detailed Simulations of Materials

该奖项是根据信息技术研究招标NSF-04-012提交给材料研究部的提案而颁发的。该奖项涵盖的研究活动属于国家优先领域，“科学与工程的进步”和技术重点领域，“计算建模或模拟研究的创新”。“该奖项支持基于密度泛函理论的算法和先进电子结构代码的开发，用于复杂材料的建模。 PI还将使用这些工具详细研究具有表面和界面的散装材料的性质之间的关系。在这个项目中开发的建模工具可以应用于许多材料系统，过程，现象和结构的研究，包括：表面和界面，扫描探针显微镜分析，光激发过程，催化和固态电池材料。在此奖项下开发的模拟方法和代码将与国际计算材料物理界分享。该奖项还支持材料建模和模拟代码开发的国际合作，以及对学生进行计算技术培训。有成熟的机制，以支持学生在联合学位课程涉及物理和计算机科学部门在维克森林大学，在过去促进了这些部门之间的合作。

This award was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Area, "Innovation in Computational Modeling or Simulation in Research." This award supports the development of algorithms and advanced electronic structure codes based on density functional theory for modeling complex materials. The PI will also use the tools to study in detail relationships among the properties of bulk materials with surfaces and interfaces. Modeling tools developed in this project can be applied to the study of many materials systems, processes, phenomena and structure, including: surfaces and interfaces, scanning probe microscopy analysis, photoexcitation processes, catalysis, and solid state battery materials. Simulation methods and codes developed under this award will be shared with the international computational materials physics community. This award also supports international collaborations in code development for materials modeling and simulation, and training students in computational techniques. There are proven mechanisms to support students in joint degree programs involving the Physics and Computer Science Departments at Wake Forest University that have fostered collaborations between these departments in the past.***