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[交流] 在Wiley的ChemView上刚刚发表的评论，触觉量子化学，很好玩的，我试着翻译了下已有14人参与

http://www.chemistryviews.org/de ... ules_Reactions.html
wiley刚发表的一篇报道《触觉量子化学》

小卒翻译

The human being learns best by haptic sensing. This means by touching something and feeling its size, contour, surface texture, weight, etc. Small children start to explore their surrounding like this. Experiencing chemical reactions in this way would bring enormous advantages.
人类最好的学习方式是触觉，也就是通过触觉来感受物体的形状、大小、表面质地、重量等等。婴儿就是通过这种方式来探索他们周围的环境的。如果用这种学习方式来探索化学反应，将会带来无与伦比的优势。

What would it be like if you could feel what happens to a molecule when it slowly moves closer to another one? Imagine you scribble a chemical reaction on a piece of paper to find out a new reaction pathway or to comprehend an existing one. Imagine that by doing so you do not only have to rely on your chemical knowledge and intuition, but also get exact feedback on the forces which work on each atom in a molecule just by moving your pen on the paper. Synthesis of new molecules and learning about reaction pathways would become easy, intuitive, and even more fun to learn and play around with.
假如说，你能感觉到的分子要做什么，你会怎样做呢？当你看着它慢慢地向另一个分子移动的时候，你觉得将会发生什么？试想一下，当你在纸上写下一个化学反应，或者你用它来寻找新的反应途径，或者你用它来理解现有的反应途径。如果采用这种触觉学习方式，你将不仅依靠你的化学知识和化学直觉，同时也能即时地得到分子中每个原子的受力，而获得这一切信息只需要在纸上移动你的笔尖。这样一来，合成新的分子和反应途径的学习将会变得简单，直观，有趣。

This is not some kind of fancy science fiction idea for chemists, but a matter of actual research. Professor Markus Reiher, ETH Zurich, Switzerland, and his team work on what they call haptic quantum chemistry.
这不是花哨的范特西，也不是化学科幻。这就是瑞士苏黎世联邦理工学院教授Markus Reiher和他的团队工作正在研究的所谓触觉量子化学。

Haptic technology or haptics denotes the tactile feedback of a force or vibration to the user through a computer device. Haptic devices today already add the sense of touch and three-dimensional navigation to a broad range of applications, e.g., for medical training simulations, remote control of repair robots, or games.
触觉技术，或成为触觉表示，是通过一个计算机装置来感应用户的用力或振动的触觉反馈机制。今天的触觉设备已经得到了广泛的应用，例如医疗模拟训练，维修机器人的远程控制，游戏的触摸感，三维导航等。

In Markus Reiher's approach, you hold a pen of a haptic device in your hand. With this you move one molecule towards another. The resulting attractive and repulsive forces are calculated quantum mechanically and fed back to the device. This then moves the pen in your hand accordingly. By this you can sense what a preferred path for the reaction is and get a feeling for the reaction.
在Markus Reiher的方法中，你手中握着一个笔式的触觉设备。当你把一个分子移向另一个分子的时候，该设备将会把你的移动反馈给计算机。计算机立即计算此时的吸引力或排斥力，这种力的计算将会让你感觉到一个优先的反应路径应该是什么。

The problem still to be solved is that the forces have to be calculated fast. The device needs a new force update every 100 ms to react in real-time. At the moment it is impossible to achieve this extremely fast calculation speed. However, according to Markus Reiher and Moritz Haag this will be possible in the near future.
仍然有待解决的问题是，作用力须被快速计算。这种感应设备需要每隔100毫秒就更新一次力的实时作用，这是目前无法达到的。然而，在Markus Reiher和Moritz Haag看来，在不久的将来这个困难就能被克服。

They expect single-determinant models like Hartree–Fock theory and, most importantly, density functional theory (DFT) to be the best candidates for quantitative real-time reactivity exploration. Also the number of basis functions needs to be as small as possible. As many chemical reactions are rather local, they usually involve only a limited number of atoms. This means models of about 200 or even less atoms embedded in a suitable environment are sufficient. As high accuracy does not need to be the main goal, comparatively small basis sets can be used.
他们寄希望于单行列式模型，如HF理论和密度泛函理论（尤其是后者）。基函数的数量也应该尽量小。因为化学反应往往十分局域化，通常只涉及少数原子，这样就意味着只要嵌入在合适的环境中，200个原子以下的简单模型也是足够准确地。因为高精度计算不是该类问题的目标，所以选用小基组是可行的。
http://www.chemistryviews.org/de ... ules_Reactions.html
wiley刚发表的一篇报道《触觉量子化学》。其实这可是我多年的愿望啊。