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Electronic correlations and magnetic interactions in infinite-layer NdNiO
Vamshi M. Katukuri, Nikolay A. Bogdanov, Oskar Weser +2
The large antiferromagnetic exchange coupling in the parent high- cuprate superconductors is believed to play a crucial role in pairing the superconducting carriers. The…
The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…