Ochi Masayuki, Yamamoto Yoshiyuki, Arita Ryotaro, Tsuneyuki Shinji
RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan.
Department of Physics, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033, Japan.
J Chem Phys. 2016 Mar 14;144(10):104109. doi: 10.1063/1.4943117.
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.
我们开发了一种迭代对角化方案，用于在使用平面波基组的超越相关（TC）方法中求解一体自洽场方程。通过块戴维森算法可以很好地处理TC方法中的非厄米性。我们验证了我们的算法有效地降低了所需的计算成本。此外，我们将平面波基TC计算应用于一些具有深芯态的简单sp电子系统，以阐明赝势近似对计算能带结构的影响。我们发现，通过明确包含芯态，深价带的位置得到了改善，但整体能带结构与将芯态包含在赝势中的常规设置一致。这项研究为TC方法未来应用于强关联固体提供了重要的认识。
