6 citations · 15 across the 25 of their papers we have counts for
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From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum States
Xinchen He, Wenjie Dou
Modelling molecular absorption spectra from scalable ground-state representations is challenging because conventional approaches often require explicit excited states or time propa…
Phonon chirality as an additive control of CISS: a symmetry-protected law
Shi-Qi Zhang, Vipul Upadhyay, Jiayue Han +2
Chirality-induced spin selectivity (CISS) is usually associated with molecular handedness. The possible contribution of chiral phonons is less established. We study a helical tight…
Nonadiabatic Dynamics near Multiple Light-Induced Conical Intersections under Bichromatic Driving: Quantum Wave-Packet Dynamics versus Floquet Surface Hopping
Jiayue Han, Feng An, Wenjie Dou
Light-induced conical intersections (LICIs) create externally tunable pathways for nonadiabatic transitions, enabling active control of molecular photophysical and photochemical pr…
Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging Opportunities
Jiayue Han, Yu Wang, Vahid Mosallanejad +2
Light-matter interactions provide versatile routes for probing and controlling chemical reactivity, charge transport, and material properties. Time-periodic external fields can res…
Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
Chongxiao Zhao, Wenjie Dou
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system…
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…
Generalized quantum master equation from memory kernel coupling theory
Rui-Hao Bi, Wei Liu, Wenjie Dou
The generalized quantum master equation provides a powerful framework for non-Markovian dynamics of open quantum systems. However, the accurate and efficient evaluation of the memo…
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…
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…
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…
Memory Kernel Coupling Theory: Obtain Time Correlation Function from Higher-order Moments
Wei Liu, Yu Su, Yao Wang +1
Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, whi…
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…
Floquet Nonadiabatic Mixed Quantum-Classical Dynamics in Laser-Dressed Solid Systems
Jingqi Chen, Yu Wang, Wenjie Dou
In this paper, we introduce the Floquet Ehrenfest and Floquet surface hopping approaches to study the nonadiabatic dynamics in the laser-dressed solid systems. We demonstrate that…