用自洽电荷密度泛函紧束缚方法模拟水：从分子团簇到液态
Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.
作者信息
Hu Hao, Lu Zhenyu, Elstner Marcus, Hermans Jan, Yang Weitao
机构信息
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
出版信息
J Phys Chem A. 2007 Jul 5;111(26):5685-91. doi: 10.1021/jp070308d. Epub 2007 May 3.
Abstract
The recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indispensable molecule in biological systems, we report here the simulation results of water in sizes ranging from molecular clusters to the liquid state. The latter simulation was achieved through the use of the linear scaling divide-and-conquer approach. The results of liquid water simulation indicate that the SCCDFTB method can describe the structural and energetics of liquid water in qualitative agreement with experiments, and the results for water clusters suggest potential future improvements of the SCCDFTB method.
摘要
最近开发的自洽电荷密度泛函紧束缚（SCCDFTB）方法为许多感兴趣的分子系统提供了一种准确且廉价的量子力学解决方案。为了检验SCCDFTB方法在（液态）水上的性能，水是生物系统中最基本且不可或缺的分子，我们在此报告了从分子团簇到液态的不同尺寸水的模拟结果。后者的模拟是通过使用线性标度分治方法实现的。液态水的模拟结果表明，SCCDFTB方法能够定性地与实验一致地描述液态水的结构和能量学，而水团簇的结果表明了SCCDFTB方法未来潜在的改进方向。
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