Development of an incremental configuration-selective VCI program

增量配置选择性 VCI 程序的开发

• 批准号: 429272401
• 负责人: Professor Dr. Guntram Rauhut
• 金额: --
• 依托单位: Institut für Theoretische Chemie (ITheoC)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/429272401?language=en
• 关键词: Development; incremental; configuration; selective; VCI

A variational ab initio program shall be written for the efficient calculation of accurate anharmonic vibrational spectra aiming at molecules of up to 20 atoms. The key ingredients of the proposed approach are a many-body expansion of the correlation energy and a configuration selection scheme within the individual high-order terms of the expansion. This approach allows for an embarrassingly parallel implementation and thus enables the use of modern many-core architectures. As a consequence larger systems (molecules) than before can be computed in a very efficient manner. Benchmark calculations for demonstrating the performance of the new code and its application to aminoboranes based on potential energy surfaces of coupled-cluster quality conclude the proposed project.

一个变分从头算程序应编写有效的计算精确的非谐振动光谱，针对分子多达20个原子。所提出的方法的关键成分是多体膨胀的相关能量和配置选择计划内的个人高阶项的扩展。这种方法允许并行实现，从而允许使用现代众核架构。因此，可以以非常有效的方式计算比以前更大的系统（分子）。基准计算表明新代码的性能和其应用氨基硼烷耦合簇质量的势能面的基础上完成拟议的项目。