Acquisition of Semi-Immersive Virtual Reality Instrumentation for Multi-Scale Materials Research and Education

“半沉浸式”数据可视化技术-立体投影，以实现观看者在数据中行走的感觉-将在这笔赠款下获得。 该仪器将提供计算数据的快速立体虚拟现实探索，这些数据具有几个极其苛刻的特性：a）大容量，B）多个长度和/或时间尺度，以及c）复杂的材料系统作为其来源。 该仪器的主要进步是定性地提高我们识别和量化现象和机制的能力，这些现象和机制以复杂的、非直观的方式在这些尺度上联系在一起。五个主要项目，其中三个与NSF资助的KDI关于“通过综合计算继承物进行多尺度模拟，包括材料行为中的化学反应性”的工作有关，将是主要用户。 项目包括数百万原子的原子级模拟和详细的电子结构能量学，从低对称几何形状的复杂材料系统的第一原理计算中发展这些能量学，以及半导体和生物材料系统的结构，动力学和响应。计划中的教育用途包括对最近开设的模拟和建模以及并行编程课程的重大改进。 其他教学用途是支持学生项目（研究生和本科生）在量子可视化工作室，纳入新的KDI神学院，并培训研究生和博士后研究。

"Semi-immersive" data-visualization technology - steroscopic projection to achieve the perception that the viewer is walking through the data - will be acquired under this grant. The instrumentation will provide rapid steroscopic virtual-reality exploration of computed data that have several extremely demanding properties: a) high volumes, b) multiple length and/or time scales, and c) complicated materials systems as their source. The major advance expected from this instrumentation is qualitative improvement in our ability to identify and quantify phenomena and mechanisms that are linked across those scales in intricate, non-intuitive ways.Five major projects, three related to NSF-funded KDI effort on "Multi-scale Simulation including Chemical Reactivity in Materials Behavior through Integrated Computational Heirachies," will be the primary users. Projects include atomic-level-simulations with millions of atoms and detailed electronic structure energetics, development of those energetics from first-principles calculations on complicated materials systems in low-symmetry geometries, as well as structure, dynamics, and response of both of semi-conductor and biomaterial systems.%%%Planned educational uses include major enhancement of recently initiated courses in Simulations and Modeling and in Parallel Programming. Other instructional uses are to support student projects (graduate and undergraduate) in the Quantum Visualization Studio, incorporation in the new KDI seminary, and training of graduate students and post-doctorals for research.***