6 citations · 15 across the 25 of their papers we have counts for
11 papers · 1 filter
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.…