Development of ab initio molecular orbital program for large-scale molecular systems

大规模分子系统的从头算分子轨道程序的开发

基本信息

批准号：
10555298
负责人：
HIRAO Kimihiko
金额：
$ 7.94万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B).
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 2000
项目状态：
已结题

项目摘要

The aim of this research project is to develop an ab initio molecular orbital program that can determine the electronic structure of large-scale systems, including more than 1000 atoms, with high accuracy and high performance. To achieve this aim, both pure theoretical and practical aspects are necessary : development of new methods in theory and new technology in algorithm and program. In the former aspect, our focus was particularly on the development of (1) new ab initio molecular orbital theory, especially multireference-based methods, (2) molecular orbital theory including relativistic effects, and (3) exchange and correlation functional in density functional theory ; and we succeeded in the development of MRMP with localized orbitals, MRMP with CASCI reference, quasi-complete active space SCF method, QCAS-SCF reference QDPT, RESC, third-order Douglas-Kroll method, highly efficient scheme of Dirac-Hatree-Fock and Dirac-Kohn-Sham methods, relativistic model potentials, parameter-free exchange functional, one-parameter-progressive correlation functional. In the latter aspect, we developed a molecular integral program, Spherica, based on high-performance integral method, and the programs of Dirac-Hatree-Fock and Dirac-Kohn-Sham methods based on the above-mentioned schemes. These are not programs simply coded according to conventional computational techniques, but programs obtained by the use of new technologies found after optimization of every computational scheme including molecular integrals.

该研究项目的目的是开发一个从头算的分子轨道程序，该程序可以确定大型系统的电子结构，包括1000多个原子，具有高度的精度和高性能。为了实现这一目标，纯粹的理论和实际方面都是必要的：在算法和程序中开发新方法和新技术。在前面的方面，我们的重点尤其是（1）新的基因分子轨道理论的发展，尤其是基于多差异的方法，（2）分子轨道理论，包括相对论效应，以及（3）在密度功能理论中的交换和相关功能；我们成功地开发了MRMP，具有局部轨道，具有CASCI参考的MRMP，准完整的活动空间SCF方法，QCAS-SCF参考QDPT，cosc，第三阶Douglas-kroll方法，高效的Dirac-Hatree-Hatree-Hatree-Fock-fock-kohn-sham方法，相关的式 - 优势，差异性型号，参与功能，参数式，参数式，参数式，参数性 - 参与性，参数式，参数性 - 参数良好，参数性，参数式 - 参与者。功能。在后面的方面，我们基于高性能积分方法开发了一个分子积分程序Spherica，以及基于上述方案的Dirac Hatree-Fock和Dirac-Kohn-Sham方法的程序。这些不是简单地根据常规计算技术编码的程序，而是通过在包括分子积分在内的每个计算方案进行优化后发现的新技术获得的程序。