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化学进展  2011 

从原子到大分子体系的计算机模拟--计算化学50年

, PP. 1795-1830

Keywords: 全局模拟,量子化学,平衡和非平衡动力学,生物分子,计算机设计,并行性

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Abstract:

本文综述并修订了从20世纪50年代末至今,我们在计算化学领域所做的一些有意义的工作。序言部分把我们的工作置于当代科学的背景之下。然后我们以一种经典的基准测试体系--一种新的单粒子表象(即替代传统的原子和分子自旋轨道的化学自旋轨道)所构建的氢分子(H2)波函数--作为开始。用Hartree-Fock-Heitler-London(HF-HL)对从双原子分子到小的多原子分子进行计算所得的结果,与用传统的Hartree-Fock(HF)和Heitler-London(HL)计算的结果进行了对比;我们推断出,使用HF-HL水平的解决方案是计算量子化学的一个通用而且合理的选择。此外,我们也指出用化学自旋轨道构建的波函数,与HF-HL模型所得的波函数是等同的。除了这些计算之外,我们还对相关能、威格纳(Wigner)和库仑空穴(CoulombHole)泛函进行了评判性分析。上述研究工作是Hartree-Fock早期工作的继承与发展,这一时期以对原子和分子体系的先驱性计算为特征,包括基组优化、在HF和后HF(postHartree-Fock)方法水平上的原子能量表格化以及用超级分子方法获得势能面。但是,要处理大分子体系并清楚地考察温度和时间,我们必须改用统计方法;我们回顾了用蒙特卡罗(MonteCarlo)、分子动力学和朗之万(Langevin)动力学,首先针对平衡的体系,而后在非平衡的开放体系中的模拟。对把这些模型联合起来建立的全局模拟法,也进行了详细的讨论。以上所有的工作既需要计算机硬件,也需要应用于计算化学各分支的程序。本文重温了过去半个世纪中人们编写、存档、免费发布的量子化学原子和分子程序以及统计力学程序。也回顾了上世纪80年代初,我们在设计和组装并行性超级计算机架构方面所做的先驱性工作,这些工作实现了计算化学上的第一个大规模并行计算。目录1引言我们在哪儿2从量子力学到早期量子化学3氦原子和氢分子4化学轨道波函数ΨCO5从HF和HL到HF-HL方法的分子计算比较6HF-HL和化学自旋轨道模型的波函数7密度泛函近似(DFA)获得相关能的一个实用方法8Wigner方案的演化9原子与分子中的库仑空穴近似10相关能的分解11从原子扩展到分子(1950-1965)12原子和分子的基组13相互作用分子的势能面14从小分子的量子力学到大体系包含时间、温度和溶剂的能量预测15从分子动力学到微动力学16并行计算机架构17全局模拟18结论

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