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COLUMBUS─一个高效和通用的程序包,用于地面和激发状态计算,包括旋转轨道合和动力学

Felix Plasser¹, Hans Lischka², Ron Shepard³

¹Department of Chemistry, Loughborough University, Loughborough LE11 3TU, United Kingdom.

The journal of physical chemistry. A

|July 8, 2025

概括

哥伦布计划为原子和分子系统提供先进的计算工具. 它允许对复杂现象进行详细研究,包括重元素和超快速光化学,以及最近的GPU增强.

科学领域:

量子化学是一种量子化学.
计算物理学的计算物理.
理论化学是一种理论化学.

背景情况:

高级多引用计算对于准确描述复杂的原子和分子系统至关重要.
现有的方法经常与开放,激发状态和由旋转轨道合影响的重元素作斗争.
准确的建模对于理解超快光化学等现象至关重要.

研究的目的:

介绍哥伦布计划系统的能力和最近的发展.
突出其在各种原子和分子系统中的应用,包括那些含有重元素的系统.
展示计算方法的进步及其对化学动态的影响.

主要方法:

使用多引用配置交互 (MRCI) 和多引用平均二次性合集群 (MR-AQCC) 方法.
将旋转轨道合 (SOC) 直接纳入重元素系统的MRCI步骤中.
在动力学研究中使用分析能量梯度和非adiabatic合.

主要成果:

哥伦布使得由于SOC.的开放,兴奋状态和重元素 (兰坦化物,活性化物) 的详细研究.
该系统通过动力学研究提供了对超快光化学的洞察.
新的发展包括旋转密度计算,改进的离子状态描述,AQCC增强和GPU移植.

结论:

COLUMBUS 是用于高级多引用计算的多功能工具,特别是用于具有强大的旋转轨道合的系统.
最近的进展增强了它对电子共振,强激光场中的分子和复杂化学动态的适用性.
该计划有助于更深入地了解原子和分子的特性和过程.

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