From the 1 of 10 linked papers with an AI index.
10 papers
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
The paper introduces ai2-kit, a software toolkit that streamlines AI‑accelerated ab initio workflows for complex chemical systems by providing command‑line and Python interfaces fo…
Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
Rui-Hao Bi, Chongxiao Zhao, Ruixin Sun +1
In this work, we access the performance of RI-CC2 for ultrafast internal conversion using pyrazine as a benchmark system. We implement analytical gradients and nonadiabatic couplin…
Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations
Wei Liu, Rui-Hao Bi, Yu Su +4
We present a projection-based, stability-preserving methodology for computing time correlation functions in open quantum systems governed by generalized quantum master equations wi…
Tunable spin-phonon polarons in a chiral molecular qubit framework
Aimei Zhou, Ruihao Bi, Zhenghan Zhang +22
Chiral structures that produce asymmetric spin-phonon coupling can theoretically generate spin-phonon polarons -- quasiparticles exhibiting non-degenerate spin states with phonon d…
Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
Jiayue Han, Vahid Mosallanejad, Ruihao Bi +1
Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for si…
Mixed Quantum-Classical Approaches to Spin Current and Polarization Dynamics in Chiral Molecular Junctions
Yu Wang, Ruihao Bi, Wei Liu +2
Chiral molecular junctions offer a promising platform for realizing chiral-induced spin selectivity (CISS), where spin filtering occurs without external magnetic fields. Here, we i…