相关论文: A variational surface hopping algorithm for the su…
The ground state properties and quantum phase transitions of sub-Ohmic spin-boson models are investigated using the multiple Davydov D2 Ansatz in conjunction with the variational principle. Three variants of the model are studied: (i) a…
Dynamics of the sub-Ohmic spin-boson model is investigated by employing a multitude of the Davydov D$_1$ trial states, also known as the multi-D$_1$ Ansatz. Accuracy in dynamics simulations is improved significantly over the single D$_1$…
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
We perform extensive benchmark comparisons of surface hopping dynamics with numerically exact calculations for the spin-boson model over a wide range of energetic and coupling parameters as well as temperature. We find that deviations from…
We have carried out analytical and numerical studies of the spin-boson model in the sub-ohmic regime with the influence of both the diagonal and off-diagonal coupling accounted for via the Davydov D1 variational ansatz. While a second-order…
Dynamics of the (sub-)Ohmic spin-boson model under various bath initial conditions is investigated by employing the Dirac-Frenkel time-dependent variational approach with the multiple Davydov $\mathrm{D_1}$ ansatz in the interaction…
We study the dynamics of the biased sub-Ohmic spin-boson model by means of a time-dependent variational matrix product state (TDVMPS) algorithm. The evolution of both the system and the environment is obtained in the weak- and the…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
The Dirac-Frenkel time-dependent variational approach with Davydov Ans\"atze is a sophisticated, yet efficient technique to obtain an acuurate solution to many-body Schr\"odinger equations for energy and charge transfer dy- namics in…
By employing the variational approach, density matrix renormalization group (DMRG), exact diagonalization as well as symmetry and mean-field analyses, the ground state properties of the two-bath spin boson model with simultaneous diagonal…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
The sub-ohmic spin-boson model is known to possess a novel quantum phase transition at zero temperature between a localised and delocalised phase. We present here an analytical theory based on a variational ansatz for the ground state,…
We develop an efficient variational approach to studying dynamics of a localized quantum spin coupled to a bath of mobile spinful bosons. We use parity symmetry to decouple the impurity spin from the environment via a canonical…
We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr\"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
One-dimensional hopping model is useful to describe the motion of microscopic particle in thermal noise environment, such as motor proteins. Recent experiments about the new generation of light-driven rotary molecular motors found that, the…
A variational approach based on the multi-coherent-state ansatz with asymmetric parameters is employed to study the ground state of the spin-boson model. Without any artificial approximations except for the finite number of the coherent…
We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian…
We investigate a spin-boson model with two boson baths that are coupled to two perpendicular components of the spin by employing the density matrix renormalization group method with an optimized boson basis. It is revealed that in the deep…