Role of the exchange–correlation energy: Nature's glue
Role of the exchange–correlation energy: Nature's glue
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DOI：
10.1002/(sici)1097-461x(2000)77:5
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发表时间：
2000
影响因子：
2.2
通讯作者：
S. Kurth;J. Perdew
中科院分区：
文献类型：
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作者：
S. Kurth;J. Perdew
在基态电子结构的Kohn-Sham密度泛函理论中，仅必须近似交换相关能Exc。虽然Exc通常不是总能量的主要组成部分，但它是将原子结合在一起形成分子和固体的胶水的主要成分。为了说明这一事实，我们提出了自洽的结果，原子化能的分子和表面能和功函数的jeltron，计算内的“哈特里”近似，忽略了行政长官的哈特里世界显示弱原子之间的键合，低或负的表面能，和功函数接近零。哈特里世界的其他方面可以从已知的尺寸效应关系推导出来。交换和关联的粘合作用背后的机制是哈特里电荷波动的抑制。c 2000 John Wiley & Sons，Inc. Int J Quant Chem 77：814-818，2000
In the Kohn-Sham density functional theory of ground-state electronic structure, only the exchange-correlation energy Exc must be approximated. Although Exc is not typically a large component of the total energy, it is the principal ingredient of the glue that binds atoms together to form molecules and solids. To illustrate this fact, we present self-consistent results for atomization energies of molecules and for surface energies and work functions of jellium, calculated within the "Hartree" approximation, which neglects Exc. The Hartree world displays weak bonding between atoms, low or negative surface energies, and work functions that are close to zero. Other aspects of the Hartree world can be deduced from known size-effect relationships. The mechanism behind the glue role of exchange and correlation is the suppression of Hartree charge fluctuations. c 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 814-818, 2000