99 citations · 229 across the 6 of their papers we have counts for
10 papers
Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO with fully correlated quantum chemical methods
Vamshi M. Katukuri, Nikolay A. Bogdanov, Ali Alavi
The discovery of superconductivity in hole-doped infinite-layer NdNiO -- a transition metal (TM) oxide that is both isostructural and isoelectronic to cuprate superconductors -…
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…
A full configuration interaction quantum Monte Carlo study of ScO, TiO and VO molecules
Tonghuan Jiang, Yilin Chen, Nikolay Bogdanov +3
Accurate ab initio calculations of 3d transition metal monoxide molecules have attracted extensive attention because of its relevance in physical and chemical science, as well as t…
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…