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Real-Time Extension of TAO-DFT

Tsai, HY; Chai, JD

Chai, JD (通讯作者),Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan.;Chai, JD (通讯作者),Natl Taiwan Univ, Ctr Theoret Phys, Taipei 10617, Taiwan.;Chai, JD (通讯作者),Natl Taiwan Univ, Ctr Quantum Sci & Engn, Taipei 10617, Taiwan.;Chai, JD (通讯作者),Natl Ctr Theoret Sci, Phys Div, Taipei 10617, Taiwan.

MOLECULES, 2023; 28 (21):

Abstract

Thermally assisted occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state prop......

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