366 citations · 504 across the 19 of their papers we have counts for
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Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Xiang Yuan, Loic Halbert, Lucas Visscher +1
We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality a…
The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems
Loïc Halbert, Andre Severo Pereira Gomes
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited…
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…
Core excitations of uranyl in CsUOCl from relativistic embedded damped-response time-dependent density functional theory calculations
Wilken Aldair Misael, André Severo Pereira Gomes
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of mo…