相关实验视频
Updated: Jul 25, 2025

04:58
A Rapid Method for Modeling a Variable Cycle Engine
Published on: August 13, 2019
7.6K
波:今天和明天
Yannick J Franzke1, Christof Holzer2, Josefine H Andersen3
1Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany.
Journal of chemical theory and computation
|June 29, 2023
概括
TURBOMOLE是一个强大的量子化学软件套件用于模拟. 最近的更新 (2020-2023) 增强了其分子和材料科学的能力,包括新的方法和特性.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 量子力学就是量子力学.
背景情况:
- TURBOMOLE是一个用于大规模模拟的多功能软件套件.
- 它使用高斯基数组用于量子化学应用.
- 它的应用范围包括催化,光谱学,生物化学和材料科学.
研究的目的:
- 为了调查 TURBOMOLE 软件套件的功能.
- 要突出最近的发展和在2020年至2023年之间引入的新功能.
- 为未来的进步和正在进行的发展提供前景.
主要方法:
- 对TURBOMOLE现有的功能进行审查.
- 对分子和固体的新电子结构方法的分析.
- 包括高级功能,如嵌入和分子动力学.
主要成果:
- 引入新的电子结构方法.
- 可计算的分子性质的扩展.
- 开发先进的模拟技术,如嵌入和分子动力学.
结论:
- 轮机继续发展,并进行了重大更新,以提高其模拟能力.
- 持续的发展有望在量子化学和材料科学领域取得进一步的进步.
- 该软件仍然是各种科学研究领域的强大工具.
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