47 citations · 196 across the 15 of their papers we have counts for
6 papers · 1 filter
Use of Cholesky decomposition in the CFOUR program package
Jürgen Gauss, Simon Blaschke, Sophia Burger +10
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding…
LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
Jincheng Yu, Jiachen Li, Chaoqun Zhang +2
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppR…
Relativistic Two-Electron Contributions within Exact Two-Component Theory
Xubo Wang, Chaoqun Zhang, Junzi Liu +1
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by me…
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
Chaoqun Zhang, Kirk A. Peterson, Kenneth G. Dyall +1
A new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin-orbit contraction scheme. Ge…
A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz +2
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamilt…
Intensity-borrowing mechanisms pertinent to laser cooling of linear polyatomic molecules
Chaoqun Zhang, Nicholas R. Hutzler, Lan Cheng
A study of the intensity-borrowing mechanisms important to optical cycling transitions in laser-coolable polyatomic molecules arising from non-adiabatic coupling, contributions bey…