项目名称: 价键理论的轨道优化方法发展及XMVB程序开发
项目编号: No.21503172
项目类型: 青年科学基金项目
立项/批准年度: 2016
项目学科: 数理科学和化学
项目作者: 应富鸣
作者单位: 厦门大学
项目金额: 20万元
中文摘要: 随着计算体系越来越复杂,现有的价键自洽场计算的优化效率和收敛性明显下降,出现收敛困难或收敛到错误的态的可能性大大增加。本项目致力于发展新的基于价键理论的轨道优化方法。该方法基于Newton-Raphson方法和近似Hessian矩阵,能显著提高现有的价键自洽场(VBSCF)优化过程的效率和稳定性,使价键方法能应用于更大更复杂的体系。同时,本项目还将开发价键程序XMVB的图形界面工具,使XMVB更易于初学者使用,人机交互更友好。
中文关键词: 价键理论;优化方法;并行化;图形界面
英文摘要: As the systems become more and more complicated, current VBSCF computations become more and more difficult to get convergence or may converge to a wrong state. The proposal of this project is to develop new valence bond orbital optimization method based on second quantization and approximate Hessian matrix. The development will improve the stability and speed of current VBSCF optimization procedure and make VBSCF more available to the larger and more complex systems.Meanwhile, the GUI tools of XMVB will be implemented to make XMVB more user friendly and easier to use for beginners.
英文关键词: valence bond theory;optimization method;parallelization;GUI