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arXiv:2001.02362 · Journal of the Physical Society of Japan

N-independent Localized Krylov–Bogoliubov-de Gennes Method: Ultra-fast Numerical Approach to Large-scale Inhomogeneous Superconductors

Yuki Nagai

Published Jun 8, 2020• 26 citations
arXivHTMLPDF

Abstract

We propose the ultra-fast numerical approach to large-scale inhomogeneous superconductors, which we call the Localized Krylov Bogoliubov-de Gennes method (LK-BdG). In the LK-BdG method, the computational complexity of the local Green's function, which is used to calculate the local density of states and the mean-fields, does not depend on the system size $N$. The calculation cost of self-consistent calculations is ${\cal O}(N)$, which enables us to open a new avenue for treating extremely large systems with millions of lattice sites. To show the power of the LK-BdG method, we demonstrate a self-consistent calculation on the 143806-site Penrose quasicrystal lattice with a vortex and a calculation on 1016064-site two-dimensional nearest-neighbor square-lattice tight-binding model with many vortices. We also demonstrate that it takes less than 30 seconds with one CPU core to calculate the local density of states with whole energy range in 100-millions-site tight-binding model.

DOI
10.7566/jpsj.89.074703

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We propose the ultra-fast numerical approach to large-scale inhomogeneous superconductors, which we call the Localized Krylov Bogoliubov-de Gennes method (LK-BdG). In the LK-BdG method, the computational complexity of the local Green's function, which is used to calculate the local density of states and the mean-fields, does not depend on the system size NNN. The calculation cost of self-consistent calculations is O(N){\cal O}(N)O(N), which enables us to open a new avenue for treating extremely large systems with millions of lattice sites. To show the power of the LK-BdG method, we demonstrate a self-consistent calculation on the 143806-site Penrose quasicrystal lattice with a vortex and a calculation on 1016064-site two-dimensional nearest-neighbor square-lattice tight-binding model with many vortices. We also demonstrate that it takes less than 30 seconds with one CPU core to calculate the local density of states with whole energy range in 100-millions-site tight-binding model.
We propose a fast and efficient approach for solving the Bogoliubov-de Gennes (BdG) equations in superconductivity, with a numerical matrix-size reduction procedure proposed by Sakurai and Sugiura [J. Comput. Appl. Math. 159, 119 (2003)]. The resultant small-size Hamiltonian contains the information of the original BdG Hamiltonian in a given energy domain. In other words, the present approach leads to a numerical construction of a low-energy effective theory in superconductivity. The combination with the polynomial expansion method allows a self-consistent calculation of the BdG equations. Through numerical calculations of quasi-particle excitations in a vortex lattice, thermal conductivity, and nuclear magnetic relaxation rate, we show that our approach is suitable for evaluating physical quantities in a large-size superconductor and a nano-scale superconducting device, with the mean-field superconducting theory.
We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type (impurities, surfaces, or magnetic fields) can be easily incorporated. We show that limitations due to system size can be easily circumvented and therefore this method opens the way for the study of scenarios and/or geometries that were unaccessible before. The proposed method is highly efficient and amenable to large scale parallel computation. Although we only use it in the context of superconductivity, it is applicable to other inhomogeneous mean-field theories.
Strong evidence is presented for the localization of low-energy quasiparticle states in disordered ddd-wave superconductors. Within the framework of the Bogoliubov-de Gennes (BdG) theory applied to the extended Hubbard model with a finite concentration of nonmagnetic impurities, we carry out a fully self-consistent numerical diagonalization of the BdG equations on finite clusters containing up to 50\ifmmode\times\else\texttimes\fi{}50 sites. Localized states are identified by probing their sensitivity to the boundary conditions and by analyzing the finite-size dependence of inverse participation ratios.
We propose the reduced-shifted Conjugate-Gradient (RSCG) method, which is numerically efficient to calculate a matrix element of a Green's function defined as a resolvent of a Hamiltonian operator, by solving linear equations with a desired accuracy. This method does not calculate solution vectors of linear equations but does directly calculate a matrix element of the resolvent. The matrix elements with different frequencies are simultaneously obtained. Thus, it is easy to calculate the exception value expressed as a Matsubara summation of these elements. To illustrate a power of our method, we choose a nano-structured superconducting system with a mean-field Bogoliubov-de Gennes (BdG) approach. This method allows us to treat with the system with the fabrication potential, where one can not effectively use the kernel-polynomial-based method. We consider the d-wave nano-island superconductor by simultaneously solving the linear equations with a large number (~ 50000) of Matsubara frequencies.
A method is presented to solve the Bogoliubov--de Gennes equations with arbitrary distributions of vortices. The real-space Green's function approach based on Chebyshev polynomials is complemented by a gauge transformation which allows one to treat finite as well as infinite, ordered as well as disordered vortex configurations. This tool gives unprecedented access to vortex lattices at very low magnetic fields and glassy phases. After describing in detail the method and its implementation, we use it to address a series of problems related to ddd-wave superconductivity on the square lattice. We first study the continuity of the vortex-core energy spectrum and its evolution from the quantum regime to the semiclassical limit; we investigate the effect of the band structure on the vortex by following the self-consistent solution through a Lifshitz transition; we then study the evolution from the vortex lattice to the isolated-vortex limit with decreasing field and show that a new emerging length scale controls this transition; finally, we perform a statistical study of the vortex-core local density of states in the presence of positional disorder in the vortex lattice. The calculations reveal a number of qualitative differences between the properties of vortices in the quantum and semiclassical regimes.