6 citations · 15 across the 25 of their papers we have counts for
27 papers
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…
Multi-mode Floquet NEGF method for driven quantum transport
Vahid Mosallanejad, Wenjie Dou
We present a non-perturbative Floquet-based non-equilibrium Green's function (NEGF) method to study electron transport in a quantum system driven simultaneously by multiple indepen…
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…
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…
Implicitly Restarted Lanczos Enables Chemically-Accurate Shallow Neural Quantum States
Wei Liu, Wenjie Dou
The variational optimization of high-dimensional neural network models, such as those used in neural quantum states (NQS), presents a significant challenge in machine intelligence.…
From higher-order moments to time correlation functions in strongly correlated systems: A DMRG-based memory kernel coupling theory
Yunhao Liu, Wenjie Dou
We introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (…
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…
Nonperturbative Open Quantum Dynamics Bypass Influence Functional
Yu Su, Yao Wang, Wenjie Dou
An ordered moment approach to exact open quantum dynamics is presented, which bypasses the Feynman-Vernon influence functional formalism. The hierarchical equations of motion are c…
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…
How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E) dynamics
Jingqi Chen, Joonho Lee, Wenjie Dou
One key challenge in the study of nonadiabatic dynamics in open quantum systems is to balance computational efficiency and accuracy. Although Ehrenfest dynamics (ED) is computation…
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…
Interband and intraband transitions, as well as charge mobility in driven two-band model with electron phonon coupling
Yu Wang, Wenjie Dou
Interband and intraband transitions are fundamental concepts in the study of electronic properties of materials, particularly semiconductors and nanomaterials. These transitions in…
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…