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

Abstract

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.

arXiv comment9 pages, 6 figures

References in corpus (5)

• The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Diffusion Quantum Monte Carlo Calculations of Excited States of Silicon
• Lie Algebraic Similarity Transformed Hamiltonians for Lattice Model Systems

Cited by in corpus (13)

• Transcorrelated coupled cluster methods
• Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
• Accelerating the convergence of exact diagonalization with the transcorrelated method: Quantum gas in one dimension with contact interactions
• Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
• xTC: An efficient treatment of three-body interactions in transcorrelated methods
• A new form of transcorrelated Hamiltonian inspired by range-separated DFT
• Extension of selected configuration interaction for transcorrelated methods
• Transcorrelated coupled cluster methods. II. Molecular systems
• Orbital optimisation in xTC transcorrelated methods
• Compactification of Determinant Expansions via Transcorrelation
• TC++: First-principles calculation code for solids using the transcorrelated method
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian
• Non-iterative Triples for Transcorrelated Coupled Cluster Theory