7 citations · 17 across the 11 of their papers we have counts for
12 papers
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
Molecular simulations of complex chemical systems, such as catalysis, electrochemistry, and energy storage, often need to capture the interplay of effects such as electronic struct…
Assessing the Performance of CC2 for Excited-State Dynamics: A Benchmark Study with Pyrazine
Rui-Hao Bi, Chongxiao Zhao, Ruixin Sun +1
During the ultrafast electronic relaxation of pyrazine, the bright state undergoes rapid decay accompanied by coupled electronic and nuclear motion. We investigate the vibrational…
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…
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…
Scalable Neural Quantum State based Kernel Polynomial Method for Optical Properties from the First Principle
Wei Liu, Rui-Hao Bi, Wenjie Dou
Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving e…
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…
Universal Structure of Computing Moments for Exact Quantum Dynamics: Application to Arbitrary System-Bath Couplings
Rui-Hao Bi, Wei Liu, Wenjie Dou
We introduce a general procedure for computing higher-order moments of correlation functions in open quantum systems, extending the scope of our recent work on Memory Kernel Coupli…
Manipulating nonadiabatic dynamics by plasmonic nanocavity
Yu Wang, Ruihao Bi, Wenjie Dou
In recent years, plasmonic nanocavities have emerged as powerful tools for controlling and enhancing light-matter interactions at the nanoscale. This study explores the role of pla…
Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
Yong-Tao Ma, Rui-Hao Bi, Wenjie Dou
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) alg…
Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion
Rui-Hao Bi, Yu Su, Yao Wang +2
Fermi's golden rule (FGR) offers an empirical framework for understanding the dynamics of spin-lattice relaxation in magnetic molecules, encompassing mechanisms like direct (one-ph…
Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular Dynamics
Rui-Hao Bi, Wenjie Dou
Molecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF tre…