18 papers
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…
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…
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…