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20212026
most citedOptimal scheduling in probabilistic imaginary-time evolution on a quantum computer

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cond-mat.mtrl-sci2026

Orbital-Free DFT-Assisted Machine-Learned Molecular Dynamics for Electric-Field-Driven Ionic Transport

Yusuke Nishiya, Hiroya Nakata, Yosuke Harada +1

We propose an orbital-free density functional theory (OFDFT)-assisted machine-learned molecular dynamics method in which field-independent interatomic forces are evaluated using a…