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cond-mat.mtrl-sci2022★ 12 cited
First-Principles Demonstration of Non-adiabatic Thouless Pumping of Electrons in A Molecular System
Ruiyi Zhou, Dillon C. Yost, Yosuke Kanai
We demonstrate nonadiabatic Thouless pumping of electrons in trans-polyacetylene in the framework of Floquet engineering using first-principles theory. We identify the regimes in w…
physics.comp-ph2022★ 17 cited
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…