scholarly journals Advances in methods and applications of nonadiabatic quantum dynamics simulation of condensed matters

Author(s):  
Daqiang Chen ◽  
Peiwei You ◽  
Zhengwei Nie ◽  
Na Wu ◽  
Chao Lian ◽  
...  
2021 ◽  
Author(s):  
Yuki Iwamoto ◽  
Yoshitaka Tanimura

Abstract Discretizing distribution function in a phase space for an efficient quantum dynamics simulation is non-trivial challenge, in particular for a case that a system is further coupled to environmental degrees of freedom. Such open quantum dynamics is described by a reduced equation of motion (REOM) most notably by a quantum Fokker-Planck equation (QFPE) for a Wigner distribution function (WDF). To develop a discretization scheme that is stable for numerical simulations from the REOM approach, we find that a two-dimensional (2D) periodically invariant system-bath (PISB) model with two heat baths is an ideal platform not only for a periodical system but also for a system confined by a potential. We then derive the numerically ''exact'' hierarchical equations of motion (HEOM) for a discrete WDF in terms of periodically invariant operators in both coordinate and momentum spaces. The obtained equations can treat non-Markovian heat-bath in a non-perturbative manner at finite temperatures regardless of the mesh size. The stability of the present scheme is demonstrated in a high-temperature Markovian case by numerically integrating the discrete QFPE with by a coarse mesh for a 2D free rotor and harmonic potential systems for an initial condition that involves singularity.


2001 ◽  
Vol 114 (3) ◽  
pp. 1259-1271 ◽  
Author(s):  
Lorenzo Pesce ◽  
Zohar Amitay ◽  
Radoslaw Uberna ◽  
Stephen R. Leone ◽  
Mark Ratner ◽  
...  

1995 ◽  
Vol 103 (15) ◽  
pp. 6665-6676 ◽  
Author(s):  
Tim H. Murphrey ◽  
Peter J. Rossky

2021 ◽  
Vol 155 (19) ◽  
pp. 194101
Author(s):  
Sam Mardazad ◽  
Yihe Xu ◽  
Xuexiao Yang ◽  
Martin Grundner ◽  
Ulrich Schollwöck ◽  
...  

Quantum ◽  
2021 ◽  
Vol 5 ◽  
pp. 459
Author(s):  
Dong An ◽  
Di Fang ◽  
Lin Lin

The accuracy of quantum dynamics simulation is usually measured by the error of the unitary evolution operator in the operator norm, which in turn depends on certain norm of the Hamiltonian. For unbounded operators, after suitable discretization, the norm of the Hamiltonian can be very large, which significantly increases the simulation cost. However, the operator norm measures the worst-case error of the quantum simulation, while practical simulation concerns the error with respect to a given initial vector at hand. We demonstrate that under suitable assumptions of the Hamiltonian and the initial vector, if the error is measured in terms of the vector norm, the computational cost may not increase at all as the norm of the Hamiltonian increases using Trotter type methods. In this sense, our result outperforms all previous error bounds in the quantum simulation literature. Our result extends that of [Jahnke, Lubich, BIT Numer. Math. 2000] to the time-dependent setting. We also clarify the existence and the importance of commutator scalings of Trotter and generalized Trotter methods for time-dependent Hamiltonian simulations.


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