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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling

Chaoqun ZhangDepartment of Chemistry, The Johns Hopkins University, Baltimore, MD, USAView further author information
&
Lan ChengDepartment of Chemistry, The Johns Hopkins University, Baltimore, MD, USACorrespondence[email protected]
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Article: e1768313 | Received 28 Feb 2020, Accepted 07 May 2020, Published online: 25 May 2020

Citations (15)

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Read on this site (1)

Zhe Lin, Chaoqun Zhang & Lan Cheng. (2023) Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories. Molecular Physics 0:0.
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Articles from other publishers (14)

Wenjian Liu. (2024) Unified construction of relativistic Hamiltonians. The Journal of Chemical Physics 160:8.
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Florian Bruder, Yannick J. Franzke, Christof Holzer & Florian Weigend. (2023) Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration. The Journal of Chemical Physics 159:19.
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Jordan Ehrman, Ernesto Martinez-Baez, Andrew J. Jenkins & Xiaosong Li. (2023) Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling. Journal of Chemical Theory and Computation 19:17, pages 5785-5790.
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Chaoqun Zhang, Nicholas R. Hutzler & Lan Cheng. (2023) Intensity-Borrowing Mechanisms Pertinent to Laser Cooling of Linear Polyatomic Molecules. Journal of Chemical Theory and Computation 19:13, pages 4136-4148.
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Wenjian Liu. (2022) Perspective: Simultaneous treatment of relativity, correlation, and QED . WIREs Computational Molecular Science 13:4.
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Xubo Wang & Sandeep Sharma. (2023) Relativistic Semistochastic Heat-Bath Configuration Interaction. Journal of Chemical Theory and Computation 19:3, pages 848-855.
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Florian Bruder, Yannick J. Franzke & Florian Weigend. (2022) Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory. The Journal of Physical Chemistry A 126:30, pages 5050-5069.
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Zack Lasner, Annika Lunstad, Chaoqun Zhang, Lan Cheng & John M. Doyle. (2022) Vibronic branching ratios for nearly closed rapid photon cycling of SrOH. Physical Review A 106:2.
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Chaoqun Zhang & Lan Cheng. (2022) Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac–Coulomb–Breit Hamiltonian. The Journal of Physical Chemistry A 126:27, pages 4537-4553.
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Ning Zhang, Yunlong Xiao & Wenjian Liu. (2022) SOiCI and iCISO: combining iterative configuration interaction with spin–orbit coupling in two ways. Journal of Physics: Condensed Matter 34:22, pages 224007.
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Junzi Liu & Lan Cheng. (2021) Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods. WIREs Computational Molecular Science 11:6.
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Julia Netz, Alexander O. Mitrushchenkov & Andreas Köhn. (2021) On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems. Journal of Chemical Theory and Computation 17:9, pages 5530-5537.
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Chaoqun Zhang, Benjamin L. Augenbraun, Zack D. Lasner, Nathaniel B. Vilas, John M. Doyle & Lan Cheng. (2021) Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules. The Journal of Chemical Physics 155:9.
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Chaoqun Zhang, Hannah Korslund, Yewei Wu, Shiqian Ding & Lan Cheng. (2020) Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies. Physical Chemistry Chemical Physics 22:45, pages 26167-26177.
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