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arXiv 1810.02500nucl-thcond-mat.othernucl-ex
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自洽Skyrme Hartree-Fock计算的广义梯度近似下的库仑交换泛函

Coulomb exchange functional with generalized gradient approximation for self-consistent Skyrme Hartree-Fock calculations

Tomoya Naito, Xavier Roca-Maza, Gianluca Colò, Haozhao Liang

摘要:

我们进行了自洽的Skyrme Hartree-Fock计算与库仑交换功能的形式的广义梯度近似(GGA)。结果表明,Perdew-Burke-Ernzerhof GGA(PBE-GGA)库仑交换泛函能够在一个可调参数下,在核图的大范围内再现原子核的精确Fock能量. GGA计算的库仑交换能相对于精确Fock能的剩余误差主要来源于泛函驱动误差。

英文摘要:

We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange functional is able to reproduce the exact-Fock energy for the nuclei in a large region of the nuclear chart with one adjustable parameter. The remaining error of Coulomb exchange energy by the GGA with respect to the exact-Fock energy dominantly comes from the functional-driven error.

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