相关论文: A mapping approach to surface hopping
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called spin-PLDM. Within a classical trajectory picture, partially linearized…
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states…
The Equation-Free approach to efficient multiscale numerical computation marries trusted micro-scale simulations to a framework for numerical macro-scale reduction -- the patch dynamics scheme. A recent novel patch scheme empowered the…
We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees…
We present an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bottom-up construction of a parametric quantum Hamiltonian in…
The Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In this series of two articles, building upon previous efforts,…
We propose a scheme which can produce desired nonadiabatic passages for the stimulated Raman transition in three-level systems. The state transfer in the protocol is realized by following the evolution of the dynamical basis itself and no…
We investigate both pure and mixed states Floquet dynamical quantum phase transition (DQPT) in the periodically time-dependent extended XY model. We exactly show that the proposed Floquet Hamiltonian of interacting spins can be expressed as…
Physical quantum systems are generically coupled to an environment, resulting in open system dynamics. A typical approach to simulating this dynamics is to propagate the density matrix of the system via the Lindblad master equation. This…
We report the development of programs for on-the-fly surface hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference perturbation theory (XMS-CASPT2) with full…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
An elastic surface model is investigated by using the canonical Monte Carlo simulation technique on triangulated spherical meshes. The model undergoes a first-order collapsing transition and a continuous surface fluctuation transition. The…
The critical quantum metrology, which exploits the quantum phase transition for high precision measurement, has gained increasing attention recently. The critical quantum metrology with the continuous quantum phase transition, however, is…
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer, photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest proposed "Phasenraum" and the Ehrenfest theorem, we report a conceptually…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
We propose a novel multiple-scale spatial marching method for flows with slow streamwise variation. The key idea is to couple the boundary region equations, which govern large-scale flow evolution, with local exact coherent structures that…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…