38 citations · 140 across the 26 of their papers we have counts for
3 papers · 1 filter
Two-component relativistic equation-of-motion coupled cluster for electron ionization
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +2
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of…
The orientation dependence of cavity-modified chemistry
Marcus D. Liebenthal, A. Eugene DePrince
Recent theoretical studies have explored how ultra-strong light--matter coupling can be used as a handle to control chemical transformations. {\em Ab initio} cavity quantum electro…
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +4
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C)…