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The last 5 uploaded publications
Advances 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.
Article39 days agoTackling the one-electron self-interaction error within the semilocal density functional framework
Akilan Ramasamy, Lin Hou, Jorge Vega Bazantes, Tom J. P. Irons, Andrew M. Teale, Timo Lebeda, Jianwei Sun (2025). Tackling the one-electron self-interaction error within the semilocal density functional framework. , 112(16), DOI: https://doi.org/10.1103/dkf7-jkb4.
Article39 days agoAssessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> transition metals
Haoliang Liu, Xue Bai, Jinliang Ning, Yuxuan Hou, Zifeng Song, Akilan Ramasamy, Ruiqi Zhang, Yingfan Li, Jianwei Sun, Bing Xiao (2024). Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> transition metals. , 160(2), DOI: https://doi.org/10.1063/5.0176415.
Article39 days ago