Acquisition of a Minisupercomputer for Simulation Chemistry

随着程序的改进和计算机速度的提高，理论化学最近取得了成功，这就产生了对速度更快的机器的需求。有经验的用户希望解决与实验化学家越来越相关的越来越大的问题。同样，实验化学家看到这些结果，也被迫成为新的使用者。购买最先进的计算设备是现代化学系开展前沿研究的关键。哥伦比亚大学化学系将利用化学共享仪器计划的这一奖项来帮助升级现有的凸面微型超级计算机。此次升级将加强的化学研究领域如下：1)量子溶剂化和动力学2)溶液中的反应理论3)约束几何中的分子动力学4)通过密度算符的相空间表示的实时多体量子动力学5频率锁定和拖曳6)晶体中孤立分子或离子的光谱和动力学，玻璃、液体或表面7)分子识别8)聚醚抗生素合成9)基于图形的分子建模。

The recent successes of theoretical chemistry with improved programs and faster computers have generated the need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computing equipment is essential to the modern chemistry department carrying out frontier research. The Department of Chemistry at Columbia University will use this award from the Chemistry Shared Instrumentation Program to help upgrade an extant Convex minisupercomputer. Among the areas of chemical research that will be enhanced by the upgrade are as follows: 1) Quantum solvation and dynamics 2) Theory of reactions in solution 3) Molecular dynamics in constrained geometries 4) Real-time many-body quantum dynamics via phase-space representations of density operators 5) Frequency locking and dragging 6) Spectroscopy and dynamics of isolated molecules or ions in crystals, glasses, liquids, or on surfaces 7) Molecular recognition 8) Polyether antibiotic synthesis 9) Graphically based molecular modeling.