Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO2 With Fully Correlated Quantum Chemical Methods

  title={Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO2 With Fully Correlated Quantum Chemical Methods},
  author={Vamshi M. Katukuri and Nikolay A. Bogdanov and Ali Alavi},
  booktitle={Frontiers of Physics},
The discovery of superconductivity in hole-doped infinite-layer NdNiO2 — a transition metal (TM) oxide that is both isostructural and isoelectronic to cuprate superconductors—has lead to renewed enthusiasm in the hope of understanding the origin of unconventional superconductivity. Here, we investigate the electron-removal states in infinite-layered Ni1+ oxide, NdNiO2, which mimics hole doping, with the state-of-the-art many-body multireference quantum chemistry methods. From the analysis of… 

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