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The last 5 uploaded publications
Exact constraints and appropriate norms in machine-learned exchange-correlation functionals
Kanun Pokharel, James W. Furness, Yi Yao, Volker Blüm, Tom J. P. Irons, Andrew M. Teale, Jianwei Sun (2022). Exact constraints and appropriate norms in machine-learned exchange-correlation functionals. , 157(17), DOI: https://doi.org/10.1063/5.0111183.
Article40 days agoAdvances and Challenges of <scp>SCAN</scp> and <scp>r<sup>2</sup>SCAN</scp> Density Functionals in Transition‐Metal Compounds
Yubo Zhang, Akilan Ramasamy, Kanun Pokharel, Manish Kothakonda, Bing Xiao, James W. Furness, Jinliang Ning, Ruiqi Zhang, Jianwei Sun (2025). Advances and Challenges of <scp>SCAN</scp> and <scp>r<sup>2</sup>SCAN</scp> Density Functionals in Transition‐Metal Compounds. , 15(2), DOI: https://doi.org/10.1002/wcms.70007.
Article40 days agoCapturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms
Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Teale, Jianwei Sun (2024). Capturing the electron–electron cusp with the coupling-constant averaged exchange–correlation hole: A case study for Hooke’s atoms. , 160(1), DOI: https://doi.org/10.1063/5.0173370.
Article40 days agoAb Initio Calculation of Coupling-Constant Averaged Exchange–Correlation Holes for Spherically Symmetric Atoms
Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Teale, Jianwei Sun (2024). Ab Initio Calculation of Coupling-Constant Averaged Exchange–Correlation Holes for Spherically Symmetric Atoms. , 128(39), DOI: https://doi.org/10.1021/acs.jpca.4c02717.
Article40 days agoCoupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Teale, Jianwei Sun (2024). Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD. , DOI: https://doi.org/10.48550/arxiv.2403.17424.
Preprint40 days ago