Acquisition of a Minisupercomputer for Simulation Chemistry

理论化学的最新成就与改进 程序和更快的计算机已经产生了对仍然 更快的机器 经验丰富的用户希望解决更大的， 越来越多与实验相关的更大问题 化学家 同样，实验化学家，看到这些 结果，被迫成为新用户。 收购 最先进的计算机设备对现代化的 化学系开展前沿研究。 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， 帮助升级一台现存的凸形微型超级计算机 中 化学研究领域将通过升级得到加强 如下所示： 1)量子溶剂化与动力学 2)溶液反应理论 3)约束几何中的分子动力学 4)基于相空间的实时多体量子动力学 密度算子表示 5)频率锁定和拖动 6)分离分子或离子的光谱学和动力学 晶体、玻璃、液体或表面 7)分子识别 8)聚醚类抗生素合成 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.