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arXiv:1105.4939 · Journal of the Physical Society of Japan

Efficient Numerical Self-Consistent Mean-Field Approach for Fermionic Many-Body Systems by Polynomial Expansion on Spectral Density

Yuki Nagai, Yukihiro Ota, Masahiko Machida

Published Jan 20, 2012• 50 citations
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Abstract

We propose an efficient numerical algorithm to solve Bogoliubov de Gennes equations self-consistently for inhomogeneous superconducting systems with a reformulated polynomial expansion scheme. This proposed method is applied to typical issues such as a vortex under randomly distributed impurities and a normal conducting junction sandwiched between superconductors. With various technical remarks, we show that its efficiency becomes remarkable in large-scale parallel performance.

DOI
10.1143/jpsj.81.024710

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We propose an efficient numerical algorithm to solve Bogoliubov de Gennes equations self-consistently for inhomogeneous superconducting systems with a reformulated polynomial expansion scheme. This proposed method is applied to typical issues such as a vortex under randomly distributed impurities and a normal conducting junction sandwiched between superconductors. With various technical remarks, we show that its efficiency becomes remarkable in large-scale parallel performance.
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.
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.
The kernel polynomial method, as an approach to deriving highly-accurate spectral properties of large sparse matrices, is extended to investigate the effects of disorder in two-dimensional inhomogeneous superconductors. Being able to solve the Bogoliubov-de Gennes equations for quite large square lattices self-consistently, we gain new microscopic insights and make intuitive observations of the localization of low-energy quasiparticles on the nanometer scale. We also compare the behaviors of the optical conductivities of superconductors with different pairing symmetries. We find that the Drude weight turns out to be finite only for the weakly-disordered d -wave superconductor while obvious suppression of the optical conductivity in the infrared range can be observed in the disordered s -wave superconductor.
Our general interest is in self-consistent-field (scf) theories of disordered fermions. They generate physically relevant subensembles (``scf ensembles'') within a given Altland-Zirnbauer class. We are motivated to investigate such ensembles (i) by the possibility to discover new fixed points due to (long-range) interactions; (ii) by analytical scf theories that rely on partial self-consistency approximations awaiting a numerical validation; and (iii) by the overall importance of scf theories for the understanding of complex interaction-mediated phenomena in terms of effective single-particle pictures. In this paper we present an efficient, parallelized implementation solving scf problems with spatially local fields by applying a kernel-polynomial approach. Our first application is the Boguliubov-deGennes theory of the attractive-UUU Hubbard model in the presence of on-site disorder; the sc fields are the particle density n(r)n(\mathbf{r})n(r) and the gap function $\mathrm{\ensuremath{\Delta}}(\mathbf{r})$. For this case, we reach system sizes unprecedented in earlier work. They allow us to study phenomena emerging at scales substantially larger than the lattice constant, such as the interplay of multifractality and interactions or the formation of superconducting islands. For example, we observe that the coherence length exhibits a nonmonotonic behavior with increasing disorder strength already at moderate UUU. With respect to methodology our results are important because we establish that partial self-consistency (``energy-only'') schemes as typically employed in analytical approaches tend to miss qualitative physics such as island formation.