12 citations · 12 across the 7 of their papers we have counts for
7 papers
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…
Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
Xubo Wang, Sen Wang, Yixuan Wu +1
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, here…
Hyperfine-Resolved Spectroscopy of Dysprosium Monoxide (DyO) for Precision Measurements of the Nuclear Schiff Moment
Zack D. Lasner, Aidan T. Ohl, Nicole M. Albright +5
We perform laser spectroscopy of dysprosium monoxide (DyO) to determine the hyperfine structure of the ground X8 and excited [17.1]7 states in the Dy and Dy isotopo…
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…
Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments
Tianxiang Chen, Chaoqun Zhang, Lan Cheng +12
Relativistic exact two-component coupled-cluster calculations of molecular sensitivity factors for nuclear Schiff moments (NSMs) are reported. We focus on molecules containing heav…
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…