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首页> 外文期刊>The Journal of Chemical Physics >Extended screened exchange functional derived from transcorrelated density functional theory
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Extended screened exchange functional derived from transcorrelated density functional theory

机译：延伸筛选的交换功能来自经电相关的密度功能理论

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摘要

We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H-TC, is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H-TC = 1/F HF. It is proved that an expectation value of H-TC for a normalized single Slater determinant, D-n, corresponds to the total energy: E[n] = Psi(n)vertical bar H vertical bar Psi(n) / Psi(n)vertical bar Psi(n) = D-n vertical bar H-TC vertical bar D-n under the two assumptions: (1) The electron density n (r) associated with a trial wave function Psi(n) = (DF)-F-n is 3 - representable and (2) Psi(n) and D-n give rise to the same electron density n (r). This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-) local functionals and thus is totally free from self- interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H- ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional. Published by AIP Publishing.
机译：我们提出了一种新的配方，其衍生自密度函数理论（TC-DFT）中使用的经刺塞方法的相关能量功能。一种有效的Hamiltonian，H-Tc，由许多身体Hamiltonian，H的相似性转换，相对于复杂功能F：H-TC = 1 / F HF。事实证明，H-TC的预期值对于归一化单个斯特拉特决定因子DN，对应于总能量：E [n] = PSI（n）垂直条H垂直条PSI（n）/ psi（n）垂直Bar PSI（n）= DN垂直条H-TC垂直条DN在两个假设下：（1）与试验波函数PSI（n）=（df）-fn相关的电子密度n（r）是3 - 可表示的（2）psi（n）和dn产生相同的电子密度n（r）。因此，这种制剂提供了可用于开发新型相关能量函数的总能量的替代表达。通过代替F的特定功能，我们成功地衍生了模型相关能量功能，其类似于屏蔽交换方法的功能形式。在双体积分中描述了名为扩展屏蔽交换（ESX）功能的提出的功能，并且用于均匀电子气体的数值精确相关能进行参数化。 ESX功能不含任何（半）局部功能的成分，因此完全没有自相互作用。求解自一致场方程的计算成本与Hartree-Fock方法的计算成本相当。我们将ESX功能应用于固体硅，H-离子和小原子的电子结构计算。结果表明，TC-DFT配方对相关能量函数的系统改善有望。通过AIP发布发布。

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