Workflow-Based Grid Portal for Quantum Mechanics

摘要

We have been developing Workflow-based grId portal for problem Solving Environment for a Quantum Mechanics (QMWISE). Quantum mechanical calculation is a common and essential method in computational chemistry, however, very intensive and time consuming. Thus, we propose a convenient and effective way to ease the current quantum mechanical problems with Grid technologies. Also, we propose a new workflow-based quantum mechanical portal to approach the difficult quantum mechanical calculations easily by the functions to watch and control the calculation process in the run time, and to manage the large data.