47 citations · 196 across the 15 of their papers we have counts for
15 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…
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…
Production and spectroscopy of cold radioactive molecules
Chandler J. Conn, Phelan Yu, Madison I. Howard +8
Molecules with heavy, radioactive nuclei promise extreme sensitivity to fundamental nuclear and particle physics. However, these nuclei are available in limited quantities, which c…
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…
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…
Blackbody thermalization and vibrational lifetimes of trapped polyatomic molecules
Nathaniel B. Vilas, Christian Hallas, Loïc Anderegg +5
We study the internal state dynamics of optically trapped polyatomic molecules subject to room temperature blackbody radiation. Using rate equations that account for radiative deca…
Optical Trapping of a Polyatomic Molecule in an -Type Parity Doublet State
Christian Hallas, Nathaniel B. Vilas, Loïc Anderegg +5
We report optical trapping of a polyatomic molecule, calcium monohydroxide (CaOH). CaOH molecules from a magneto-optical trap are sub-Doppler laser cooled to in f…
Vibronic branching ratios for nearly-closed rapid photon cycling of SrOH
Zack Lasner, Annika Lunstad, Chaoqun Zhang +2
The vibrational branching ratios of SrOH for radiative decay to the ground electronic state, , from the first two electronically excited states, and $B^{2}Σ^{+…
Inner-shell excitation in the YbF molecule and its impact on laser cooling
Chi Zhang, Chaoqun Zhang, Lan Cheng +2
The YbF molecule is a sensitive system for measuring the electron's electric dipole moment. The precision of this measurement can be improved by direct laser cooling of the molecul…
Calculations of Time-Reversal Symmetry Violation Sensitivity Parameters Based on Analytic Relativistic Coupled-Cluster Gradient Theory
Chaoqun Zhang, Xuechen Zheng, Lan Cheng
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, , with improved efficiency and rob…
Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules
Chaoqun Zhang, Benjamin L. Augenbraun, Zack D. Lasner +3
We report a generally applicable computational and experimental approach to determine vibronic branching ratios in linear polyatomic molecules to the level, including for…
Branching ratios, radiative lifetimes and transition dipole moments for YbOH
Ephriem Tadesse Mengesha, Anh T. Le, Timothy C. Steimle +5
Medium resolution ( ~ 3 GHz) laser-induced fluorescence (LIF) excitation spectra of a rotationally cold sample of YbOH in the 17300-17950 cm range have been recorded usi…