19 citations · 37 across the 4 of their papers we have counts for
3 papers · 1 filter
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Xiang Yuan, Loic Halbert, Johann Pototschnig +4
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from…
Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations
Xiang Yuan, André Severo Pereira Gomes
The TlCl molecule has previously been investigated theoretically and proposed as promising candidates for laser cooling searches [X. Yuan et. al. J. Chem. Phys., 149, 094306, 2018]…
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Xiang Yuan, Lucas Visscher, Andre Severo Pereira Gomes
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. T…