1.2k citations · 2.2k across the 25 of their papers we have counts for
3 papers · 1 filter
Combined unitary and symmetric group approach applied to low-dimensional spin systems
Werner Dobrautz, Vamshi M. Katukuri, Nikolay A. Bogdanov +3
A novel combined unitary and symmetric group approach is used to study the spin- Heisenberg model and related Fermionic systems in a spin-adapted representation, using…
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…