Fast optical absorption spectra calculations for periodic solid state systems

DOI10.2140/CAMCOS.2020.15.89MaRDI QIDQ782355zbMATH OpenOpenAlexFDO

Authors Felix Henneke, Lin Lin, Christian Vorwerk, Claudia Draxl, Rupert Klein, Chao Yang

Publication date 24 July 2020

Published in Communications in Applied Mathematics and Computational Science (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1907.02827

zbMATH Keywords

absorption spectraBethe-Salpeter Hamiltoniancomputational costgrapheneiterative methodsLanczos method

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Parallel numerical computation (65Y05) Bethe-Salpeter and other integral equations arising in quantum theory (81Q40) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of nanostructures and nanoparticles (82D80) Computational density functional analysis in statistical mechanics (82M36)

Abstract: We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state systems via the interpolative separable density fitting technique. We show that the cost of constructing the approximate Bethe-Salpeter Hamiltonian scales nearly optimally as $mathcalO(N_k)$ with respect to the number of samples in the Brillouin zone $N_k$. In addition, we show that the cost for applying the Bethe-Salpeter Hamiltonian to a vector scales as $mathcalO(N_{k}log{N}_k)$. Therefore the optical absorption spectrum, as well as selected excitation energies can be efficiently computed via iterative methods such as the Lanczos method. This is a significant reduction from the $mathcalO(N_k^2)$ and $mathcalO(N_k^3)$ scaling associated with a brute force approach for constructing the Hamiltonian and diagonalizing the Hamiltonian respectively. We demonstrate the efficiency and accuracy of this approach with both one-dimensional model problems and three-dimensional real materials (graphene and diamond). For the diamond system with $N_k=2197$, it takes $6$ hours to assemble the Bethe-Salpeter Hamiltonian and $4$ hours to fully diagonalize the Hamiltonian using $169$ cores when the brute force approach is used. The new method takes less than $3$ minutes to set up the Hamiltonian and $24$ minutes to compute the absorption spectrum on a single core.

Review text

The paper aims to present an improved numerical method for constructing the Bethe-Salpeter (BS) Hamiltonian, which is a known tool for calculations of spectra of various many-body quantum systems. The method is developed for settings with a periodic underlying structure. The proposed method is based on the interpolative separable-density fitting technique. It is demonstrated that the computational cost of the proposed method is close to the optimal limit, in terms of the dependence on the number of samples picked from the Brillouin zone. As a result, optical absorption spectra, predicted by the BS Hamiltonian, can be efficiently computed by means of usual iterative algorithms, such as the Lanczos method. This is a significant improvement against previously used ``brute-force approaches. The proposed technique is applied, in particular, to one- and three-dimensional settings based on real solid-state materials, such as graphene and diamond.

Recommendations

• A structure preserving Lanczos algorithm for computing the optical absorption spectrum
• Linearization techniques for band structure calculations in absorbing photonic crystals
• Finite element calculation of photonic band structures for frequency dependent materials
• An Efficient Calculation of Photonic Crystal Band Structures Using Taylor Expansions
• scientific article; zbMATH DE number 2065042
• Efficient first-principles calculations of the electronic structure of periodic systems

Cites work

• A Relativistic Equation for Bound-State Problems
• A structure preserving Lanczos algorithm for computing the optical absorption spectrum
• Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations
• Approximating pointwise products of Laplacian eigenfunctions
• ARPACK Users' Guide
• Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost
• Cubic scaling algorithms for RPA correlation using interpolative separable density fitting
• Fast algorithm for periodic density fitting for Bloch waves
• Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation
• Julia: a fresh approach to numerical computing

Cited in

(6)

• Efficient and accurate algorithms for solving the Bethe-Salpeter eigenvalue problem for crystalline systems
• scientific article; zbMATH DE number 1984040 (Why is no real title available?)
• A structure preserving Lanczos algorithm for computing the optical absorption spectrum
• Quasiparticle band structure and optical spectrum of libr
• Efficient computation of optical excitations in two-dimensional materials with the Xatu code
• Fast method of calculating electronic stopping in a material

This page was built for publication: Fast optical absorption spectra calculations for periodic solid state systems

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q782355)