Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states,The Journal of Chemical Physics

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Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-03-11 17:03:10 , DOI: 10.1063/1.4943117
Masayuki Ochi _{1,

2} , Yoshiyuki Yamamoto ₃ , Ryotaro Arita _{1,

2} , Shinji Tsuneyuki _{3,

4}

Affiliation

We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson algorithm. We verify that the required computational cost is efficiently reduced by our algorithm. In addition, we apply our plane-wave-basis TC calculation to some simple sp-electron systems with deep core states to elucidate an impact of the pseudopotential approximation to the calculated band structures. We find that a position of the deep valence bands is improved by an explicit inclusion of core states, but an overall band structure is consistent with a regular setup that includes core states into the pseudopotentials. This study offers an important understanding for the future application of the TC method to strongly correlated solids.

中文翻译：

使用平面波基集的非Hermitian互相关哈密顿量的迭代对角化：在具有深核态的sp电子系统中的应用

我们开发了一种迭代对角化方案，该方案使用平面波基集在互相关（TC）方法中求解一个单身自洽场方程。使用块戴维森算法可以很好地处理TC方法中的非隐性问题。我们验证了我们的算法有效地减少了所需的计算成本。此外，我们将平面波基TC计算应用于一些简单的sp-具有深核态的电子系统，以阐明拟势近似对计算出的能带结构的影响。我们发现，通过显式包含核心态可以改善深价带的位置，但总体能带结构与将核心态包括在伪势中的常规设置是一致的。这项研究为TC方法在强相关固体中的未来应用提供了重要的理解。

更新日期：2016-03-12

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