New τ-dependent correlation functional combined with a modified Becke exchange
New τ-dependent correlation functional combined with a modified Becke exchange
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新的 τ 相关相关函数与改进的 Becke 交换相结合
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
D. Salahub
中科院分区：
文献类型：
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作者：
E. Proynov;H. Chermette;D. Salahub
在Kohn-Sham（KS）密度泛函理论（DFT）中，引入电子动能密度τ和电子密度的Laplacian作为关键的非局域变量，导出了一个新的关联泛函.推导是基于绝热连接公式的直接解析，并使用DFT中的局部热力学方法进行类比，遵循先前开发的Lap 3理论。与后者相比，新的泛函涉及高阶τ相关的能量项，其形式表明可能的重新计算程序，可用于进一步的发展。它是结合非本地交换功能的贝克，通过修改后者在经验的方式，以实现更好的同步之间的两个能量分量。由此产生的交换相关方案（命名为“Bmτ1”）在几个被称为DFT困难的测试系统上得到验证，至少在局域自旋密度和广义梯度近似水平上。最近的非经验混合scheme...
A new correlation functional is derived within the Kohn–Sham (KS) Density Functional Theory (DFT) involving the electron kinetic energy density τ and the Laplacian of the electron density as key nonlocal variables. The derivation is based on a direct resolution of the adiabatic connection formula and using an analogy with the local thermodynamic approach in DFT, following the Lap3 theory developed previously. Compared to the latter, the new functional involves higher order τ-dependent energy terms in a form suggesting a possible resummation procedure that could be used for further development. It is combined with the nonlocal exchange functional of Becke, by modifying the latter in an empirical fashion to achieve better synchronization between the two energy components. The resulting exchange-correlation scheme (named “Bmτ1”) is validated on several test systems known as difficult for DFT, at least at the Local Spin Density and Generalized Gradient Approximation levels. The recent nonempirical hybrid sche...