Density Functional Partition Theory with Fractional Occupations
Density Functional Partition Theory with Fractional Occupations
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DOI：
10.1021/ct9000119
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发表时间：
2009-04-01
影响因子：
5.5
通讯作者：
Burke, Kieron
中科院分区：
文献类型：
--
作者：
Elliott, Peter;Cohen, Morrel H.;Burke, Kieron
分配理论（英语：Partition theory，PT）是一种形式上精确的方法，用于通过对单个碎片的单独计算来计算任何分子或固体的密度。正如科恩-沙姆密度泛函理论（DFT）在有效势中引入非相互作用费米子，该有效势被定义为产生相互作用问题的精确密度，在PT中，发现了一个全局有效势，确保碎片密度之和是整个系统的密度。通过将两者结合起来，密度泛函配分理论（DFPT）产生了一个DFT方案，该方案通过对碎片的Kohn-Sham计算产生（原则上）精确的分子密度和能量。我们给出了完整的形式主义，并说明DFPT在一般情况下的非整数片段职业。
Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures that the sum of the fragment densities is that of the full system. By combining the two, density functional partition theory (DFPT) produces a DFT scheme that yields the (in principle) exact molecular density and energy via Kohn-Sham calculations on fragments. We give the full formalism and illustrate DFPT in the general case of noninteger fragment occupations.