项目名称: 快速相对论量子化学方法研究与程序实现
项目编号: No.21303059
项目类型: 青年科学基金项目
立项/批准年度: 2014
项目学科: 数理科学和化学
项目作者: 彭导灵
作者单位: 华南师范大学
项目金额: 25万元
中文摘要: 量子化学计算方法能否得到更广泛应用的关键在于计算效率,计算速度的不断加快将会使得研究工具和手段发生革命性的变化,比如与虚拟现实技术相结合,会使得研究者可以直接去接触和操纵分子。相对论量子化学计算通常在人们的印象中是比较慢的,这是因为大多相对论程序没有在计算效率上深入考虑。然而,很多重要的实验现象必须采用相对论性的理论才能得到合理解释,比如包含自旋轨道耦合效应的光谱研究与含重元素分子的结构参数的计算,因而相对论量子化学计算方法才适合整个周期表元素的研究。本课题提出在计算中涉及的各个环节,利用相对论效应的局域性,发展出高效准确的理论方法;并借助不断发展的计算机软硬件技术,实现快速的相对论量子化学计算程序。项目的实施会使得相对论计算方法得到更广泛的应用,在快速计算方法开发上积累经验,跟上科学发展的趋势。
中文关键词: 量子化学;相对论效应;重元素;自旋轨道耦合;
英文摘要: The usability of quantum chemical calculation depends on its computational efficiency. The faster and faster computation speed gives rise to the revolution of quantum chemical research tool. Imagine that we can directly touch and manipulate the molecule by combining the fast quantum chemical calculation with virtual reality technique in the future. Relativistic quantum chemical calculation is slow because most of the relativistic quantum chemical programs focus on the availability of methods instead of the efficiency. However, there are many important experimental phenomenon can only be explained by relativistic theory, such as the observed spin-orbit splitting in the spectroscopy experiment. And only relativistic quantum chemical method can provide reliable results for the calculation of structural parameters of heavy elements containing molecule. Therefore, only relativistic quantum chemical method is the tool for the research on the whole periodic table. We will develop efficient and accurate method by using the locality of relativistic effect. With the help of the advanced computational hardware and software technology, we can obtain a very fast relativistic quantum chemical program. The relativistic quantum chemical method will then be widely accepted and used.
英文关键词: quantum chemistry;relativistic effetc;heavy elements;spin-orbit coupling;