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Nonadiabatic Ehrenfest dynamics with norm-conserving and ultrasoft pseudopotentials with nuclear velocity corrections on the atomic orbitals within the framework of the projector augmented wave method

Paolo Fachin1, Francesco Macheda1,2, Paolo Barone1,3, and Francesco Mauri1

Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi, Xuezhi Bian, Mansi Bhati, Nadine Bradbury, D. Vale Cofer-Shabica, Ben Curlee, Titouan Duston, Shervin Fatehi, Gaohan Miao, Zheng Pei, Linqing Peng, Tian Qiu, Michael Rosen, Zhen Tao, Hung-Hsuan Teh, Xinchun Wu, Yanze Wu, Zain Zaidi, Yihan Shao, Jonathan Rawlinson, Neil Shenvi, and Robert Littlejohn

APL Computational Physics 2 040901 (2026)

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