ITR - Computational Tools for Detailed Simulations of Materials

ITR - 用于材料详细模拟的计算工具

• 批准号: 0427055
• 负责人: Natalie Holzwarth
• 金额: $ 33.6万
• 依托单位: Wake Forest University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-09-01 至 2010-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0427055&HistoricalAwards=false
• 关键词: ITR; Computational; Tools; Detailed; Simulations

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.***

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。该奖项涵盖的研究活动属于国家优先领域，“科学与工程学的进步”以及技术重点领域，“计算建模或研究中的仿真创新”。该奖项支持基于密度功能理论来建模复杂材料的算法和高级电子结构代码的开发。 PI还将使用这些工具来研究与表面和界面的散装材料的性质之间的关系。该项目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：表面和接口，扫描探针显微镜分析，光激发过程，催化和固态电池材料。根据该奖项开发的仿真方法和代码将与国际计算材料物理界共享。该奖项还支持用于材料建模和模拟代码开发的国际合作，并培训了计算技术的学生。有经验证明的机制可以为学生提供涉及Wake Forest University的物理学和计算机科学系的联合学位课程的机制，这些机制曾在这些部门之间培养这些部门之间的合作。***