开放QP:一个量子化学平台,具有MRSF-TDDFT,重点是开源生态系统
Vladimir Mironov1, Konstantin Komarov2, Jingbai Li3
1Terra Quantum AG, Kornhausstrasse 25, St. Gallen, 9000, Switzerland.
Journal of chemical theory and computation
|October 30, 2024
概括
OpenQP是一个新的开源量子化学库,增强了可持续性和互操作性. 它引入了先进的模块,如混合参考旋转翻转时间依赖密度函数理论 (MRSF-TDDFT),用于更广泛的应用.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 可持续发展的软件开发
背景情况:
- 计算化学在可持续性和互操作性方面面临着挑战.
- 现有的量子化学软件往往缺乏灵活性和模块化.
研究的目的:
- 引入OpenQP,一个开源的量子化学库,旨在解决可持续性和互操作性.
- 为各种量子化学理论提供一个模块化平台,并促进第三方集成.
主要方法:
- 开发用于量子化学计算的自主模块 (HF,DFT,TDDFT,SF-TDDFT,MRSF-TDDFT).
- 实现创新的混合参考旋转翻转时间依赖密度函数理论 (MRSF-TDDFT) 与自定义函数.
- 优化并行执行,使用BLAS和LAPACK实现高性能.
- 开发一个Python包装器 (PyOQP) 用于几何优化和其他高级计算.
主要成果:
- OpenQP为量子化学提供了一个灵活和可互操作的平台.
- 纳入MRSF-TDDFT显著扩大了DFT和TDDFT的适用性.
- 通过将OpenQP模块与第三方库集成,PyOQP可以实现原型和复杂的计算.
结论:
- OpenQP提高了量子化学软件的可持续性和互操作性.
- 它与现代高性能科学软件开发趋势保持一致.
- 开放QP是一个重要的平台,用于推进量子理论,如MRSF-TDDFT.
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