first principles

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Giant exciton-enhanced shift currents and direct current conduction with subbandgap photo excitations produced by many-electron interactions
Yang-Hao Chan, Diana Y. Qiu, Felipe H. da Jornada, and Steven G. Louie

PNAS June 22, 2021 118 (25) e1906938118; https://doi.org/10.1073/pnas.1906938118
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Competing stripe and magnetic phases in the cuprates from first principles
Yubo Zhang, Christopher Lane, James W. Furness, Bernardo Barbiellini, John P. Perdew, Robert S. Markiewicz, Arun Bansil, and Jianwei Sun

PNAS January 7, 2020 117 (1) 68-72; first published December 16, 2019. https://doi.org/10.1073/pnas.1910411116
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Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy
Wujie Qiu, Lili Xi, Ping Wei, Xuezhi Ke, Jihui Yang, and Wenqing Zhang

PNAS October 21, 2014 111 (42) 15031-15035; first published October 6, 2014. https://doi.org/10.1073/pnas.1410349111
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A seismologically consistent compositional model of Earth’s core
James Badro, Alexander S. Côté, and John P. Brodholt

PNAS May 27, 2014 111 (21) 7542-7545; first published May 12, 2014. https://doi.org/10.1073/pnas.1316708111

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