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arXiv:0808.1643

Lanczos-adapted time evolution for open boundary quantum transport

Claudio Verdozzi, Carl-Olof Almbladh

Published Aug 12, 2008• 0 citations
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Abstract

We increase the efficiency of a recently proposed time integration scheme for time dependent quantum transport by using the Lanczos method for time evolution. We illustrate our modified scheme in terms of a simple one dimensional model. Our results show that the Lanczos-adapted scheme gives a large increase in numerical efficiency, and is an advantageous route for numerical time integration in ab-initio treatment of open boundary quantum transport phenomena.

DOI
10.48550/arxiv.0808.1643

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We increase the efficiency of a recently proposed time integration scheme for time dependent quantum transport by using the Lanczos method for time evolution. We illustrate our modified scheme in terms of a simple one dimensional model. Our results show that the Lanczos-adapted scheme gives a large increase in numerical efficiency, and is an advantageous route for numerical time integration in ab-initio treatment of open boundary quantum transport phenomena.
A numerical method was proposed to propagate the quantum system with a time-dependent Hamiltonian. The propagator is composed of the time-independent-Hamiltonian-type multisplit forms, which becomes possible by realizing that the evolution operator has a close link with the time-shift operator. The present algorithm can achieve a high order of accuracy through the recurrence of multisplit forms with predetermined coefficients, and it has the advantage that only the Hamiltonian itself at different time instants is involved, while other currently available schemes need to perform either a time integration or a time differential of the Hamiltonian. This essential difference has made our proposal highly competitive. A one-dimensional model system is considered to verify the accuracy and efficiency of the numerical scheme.
Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.
In this study, a variety of methods are tested and compared for the numerical solution of the Schrödinger equation for few-body systems with explicitely time-dependent Hamiltonians, with the aim to find the optimal one. The configuration interaction method, generally applied to find stationary eigenstates accurately and without approximations to the wavefunction's structure, may also be used for the time-evolution, which results in a large linear system of ordinary differential equations. The large basis sizes typically present when the configuration interaction method is used calls for efficient methods for the time evolution. Apart from efficiency, adaptivity (in the time domain) is the other main focus in this study, such that the time step is adjusted automatically given some requested accuracy. A method is suggested here, based on an exponential integrator approach, combined with different ways to implement the adaptivity, which was found to be faster than a broad variety of other methods that were also considered.
A time-stepping scheme with adaptivity in both the step size and the integration order is presented in the context of non-equilibrium dynamics described via Kadanoff-Baym equations. The accuracy and effectiveness of the algorithm are analysed by obtaining numerical solutions of exactly solvable models. We find a significant reduction in the number of time-steps compared to fixed-step methods. Due to the at least quadratic scaling of Kadanoff-Baym equations, reducing the amount of steps can dramatically increase the accessible integration time, opening the door for the study of long-time dynamics in interacting systems. A selection of illustrative examples is provided, among them interacting and open quantum systems as well as classical stochastic processes. An open-source implementation of our algorithm in the scientific-computing language Julia is made available.