Related papers: Flexible Framework for Surface Hopping: From Hybri…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
Liposomes that achieve a heterogeneous and spatially organized surface through phase separation have been recognized to be a promising platform for delivery purposes. However, their design and optimization through experimentation can be…
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…
This study presents a theoretical framework for planning and controlling agile bipedal locomotion based on robustly tracking a set of non-periodic apex states. Based on the prismatic inverted pendulum model, we formulate a hybrid…
The non-radiative electron-relaxation dynamics in C$_{60}$ molecule is studied after selective initial photoexcitations. The methodology includes nonadibabtic molecular simulation combined with time-dependent density functional theory (DFT)…
The Davydov D1 ansatz, which assigns an individual bosonic trajectory to each spin state, is an efficient, yet extremely accurate trial state for time-dependent variation of the sub-Ohmic spin-boson model [J. Chem. Phys. 138, 084111…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
Scalability is one of the major issues for real-world Vehicle-to-Vehicle network realization. To tackle this challenge, a stochastic hybrid modeling framework based on a non-parametric Bayesian inference method, i.e., hierarchical Dirichlet…
We develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum-classical dynamics methods against fully quantum…
Quantum-classical hybrid dynamics is crucial for accurately simulating complex systems where both quantum and classical behaviors need to be considered. However, coupling between classical and quantum degrees of freedom and the exponential…
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…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
We study quantum dynamics of Grover's adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolutions are visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
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 plasmonic nanocavities in manipulating nonadiabatic dynamics,…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
Numerous established machine learning models and various neural network architectures can be restructured as Quadratic Unconstrained Binary Optimization (QUBO) problems. A significant challenge in Adiabatic Quantum Machine Learning (AQML)…