Iterative diagonalization of the non-Hermitian transcorrelated   Hamiltonian using a plane-wave basis set: Application to $sp$-electron   systems with deep core states
  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 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 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. 
Masayuki Ochi, Yoshiyuki Yamamoto, Ryotaro Arita, and Shinji Tsuneyuki
cond-mat.mtrl-sci