A5027201166- Spectroscopy and Quantum Chemical Studies
- Molecular Junctions and Nanostructures
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Quantum and electron transport phenomena
- Quantum, superfluid, helium dynamics
- Photoreceptor and optogenetics research
- Spectroscopy and Laser Applications
- Molecular Sensors and Ion Detection
- Luminescence and Fluorescent Materials
- Photochemistry and Electron Transfer Studies
Zhejiang University
2018-2025
Chemical systems with external control capability and self-recoverability are promising since they can avoid additional chemical or energy imposition during the working process. However, it remains challenging to employ such a nonequilibrium method for engineering of optoelectronic function visualization. Here, we report functional molecule that undergo intense conformational regulation upon photoexcitation. It enables dynamical change in hydrophobicity follow-up molecular aggregation...
Abstract The review describes recent method developments toward application of the trajectory surface hopping approach for nonadiabatic dynamics simulations extended systems. Due to ease implementation and good balance between efficiency reliability, has become one most widely used mixed quantum‐classical methods studying general charge exciton dynamics. In systems (e.g., aggregates, polymers, surfaces, interfaces, solids), however, suffers from difficulty treat complex crossings in...
In the traditional fewest switches surface hopping (FSSH), trivial crossings between uncoupled or weakly coupled states have highly peaked nonadiabatic couplings and thus are difficult to deal with in preferred, adiabatic representation. Here, we classify into four general types propose a parameter-free crossing corrected FSSH (CC-FSSH) algorithm, which could treat multiple within time interval. As examples, Holstein Hamiltonians different parameters adopted mimic electron dynamics tens...
Nonadiabatic molecular dynamics (NAMD) simulations are crucial for revealing the underlying mechanisms of photochemical and photophysical processes. Typical NAMD simulation software packages rely on on-the-fly ab initio electronic structure nonadiabatic coupling calculations, thus become challenging when dealing with large complex systems. We here introduce a new Simulation Package non-Adiabatic Dynamics in Extended systems (SPADE), which is designed to address limitations traditional...
We provide an in-depth investigation of the time interval convergence when both trivial crossing and decoherence corrections are applied to Tully’s fewest switches surface hopping (FSSH) algorithm. Using one force-based energy-based strategies as examples, we show intrinsically enhance problem. propose a restricted (RD) strategy incorporate it into self-consistent (SC) algorithm [L. Wang O. V. Prezhdo, J. Phys. Chem. Lett. 5, 713 (2014)]. The resulting SC-FSSH-RD approach is general...
We present a subspace surface hopping strategy to deal with complex crossings in nonadiabatic dynamics. By focusing on only important adiabatic states, we make crossing correction (SCC) the framework of standard fewest switches (FSSH) and global flux (GFSH). The resulting SCC-FSSH SCC-GFSH approaches show much better performance than counterparts using all states for hopping. As demonstrated series Holstein models up over 1000 molecular sites, both excellent size independence large time step...
Diabatization of one-electron states in flexible molecular aggregates is a great challenge due to the presence surface crossings between orbital (MO) levels and complex interaction MOs neighboring molecules. In this work, we present an efficient machine learning approach calculate electronic couplings quasi-diabatic without need nonadiabatic coupling calculations. Using rigid molecules as references, that can be directly regarded dynamics are selected out, state tracked, phase corrected. On...
Diabatization of one-electron states in flexible molecular aggregates is a great challenge due to the presence surface crossings between orbital (MO) levels and complex interaction MOs neighboring molecules. In this work, we present an efficient machine learning approach calculate electronic couplings quasi-diabatic without need nonadiabatic coupling calculations. Using rigid molecules as references, that can be directly regarded dynamics are selected out, state tracked, phase corrected. On...
Diabatization of one-electron states in flexible molecular aggregates is a great challenge due to the presence surface crossings between orbital (MO) levels and complex interaction MOs neighboring molecules. In this work, we present an efficient machine learning approach calculate electronic couplings quasi-diabatic without need nonadiabatic coupling calculations. Using rigid molecules as references, that can be directly regarded dynamics are selected out, state tracked, phase corrected. On...