ETH Zürich, Switzerland.
IEEE Trans Vis Comput Graph. 2009 Nov-Dec;15(6):1579-1586. doi: 10.1109/TVCG.2009.158.
Simulation and computation in chemistry studies have been improved as computational power has increased over decades. Many types of chemistry simulation results are available, from atomic level bonding to volumetric representations of electron density. However, tools for the visualization of the results from quantum chemistry computations are still limited to showing atomic bonds and isosurfaces or isocontours corresponding to certain isovalues. In this work, we study the volumetric representations of the results from quantum chemistry computations, and evaluate and visualize the representations directly on the GPU without resampling the result in grid structures. Our visualization tool handles the direct evaluation of the approximated wavefunctions described as a combination of Gaussian-like primitive basis functions. For visualizations, we use a slice based volume rendering technique with a 2D transfer function, volume clipping, and illustrative rendering in order to reveal and enhance the quantum chemistry structure. Since there is no need of resampling the volume from the functional representations, two issues, data transfer and resampling resolution, can be ignored, therefore, it is possible to interactively explore large amount of different information in the computation results.
随着计算能力在过去几十年中的提高，化学研究中的模拟和计算得到了改善。有许多类型的化学模拟结果，从原子级键合到电子密度的体积表示。然而，用于显示量子化学计算结果的工具仍然仅限于显示原子键和相应于某些等 值的等 面 或 等 线。在这项工作中，我们研究了量子化学计算结果的体积表示，并在 GPU 上直接评估和可视化表示，而无需在网格结构中重新采样结果。我们的可视化工具处理直接评估描述为高斯型基本函数组合的近似波函数。对于可视化，我们使用基于切片的体积渲染技术，具有 2D 传递函数、体积裁剪和说明性渲染，以揭示和增强量子化学结构。由于不需要从函数表示中重新采样体积，可以忽略数据传输和重新采样分辨率这两个问题，因此，可以交互地探索计算结果中大量不同的信息。
