Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4943117
Keywords
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Funding
- Japan Society for the Promotion of Science [15K17724]
- MEXT Element Strategy Initiative
- Computational Materials Science Initiative, Japan
- Grants-in-Aid for Scientific Research [15K17724] Funding Source: KAKEN
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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. (C) 2016 AIP Publishing LLC.
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