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Title: Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting

Abstract

© Springer International Publishing AG, part of Springer Nature 2018. We present an efficient way to solve the Bethe–Salpeter equation (BSE), a method for the computation of optical absorption spectra in molecules and solids that includes electron–hole interactions. Standard approaches to construct and diagonalize the Bethe–Salpeter Hamiltonian require at least (Formula Presented) operations, where Neis the number of electrons in the system, limiting its application to smaller systems. Our approach is based on the interpolative separable density fitting (ISDF) technique to construct low rank approximations to the bare exchange and screened direct operators associated with the BSE Hamiltonian. This approach reduces the complexity of the Hamiltonian construction to (Formula Presented) with a much smaller pre-constant, and allows for a faster solution of the BSE. Here, we implement the ISDF method for BSE calculations within the Tamm–Dancoff approximation (TDA) in the BerkeleyGW software package. We show that this novel approach accurately reproduces exciton energies and optical absorption spectra in molecules and solids with a significantly reduced computational cost.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1525284
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Conference
Resource Relation:
Conference: 2017 IEEE 13th International Conference on e-Science (e-Science), October 24-27, 2017, Auckland, New Zealand
Country of Publication:
United States
Language:
English

Citation Formats

Hu, W, Shao, M, Cepellotti, A, da Jornada, FH, Lin, L, Thicke, K, Yang, C, and Louie, SG. Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting. United States: N. p., 2018. Web. doi:10.1007/978-3-319-93701-4_48.
Hu, W, Shao, M, Cepellotti, A, da Jornada, FH, Lin, L, Thicke, K, Yang, C, & Louie, SG. Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting. United States. doi:10.1007/978-3-319-93701-4_48.
Hu, W, Shao, M, Cepellotti, A, da Jornada, FH, Lin, L, Thicke, K, Yang, C, and Louie, SG. Mon . "Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting". United States. doi:10.1007/978-3-319-93701-4_48. https://www.osti.gov/servlets/purl/1525284.
@article{osti_1525284,
title = {Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting},
author = {Hu, W and Shao, M and Cepellotti, A and da Jornada, FH and Lin, L and Thicke, K and Yang, C and Louie, SG},
abstractNote = {© Springer International Publishing AG, part of Springer Nature 2018. We present an efficient way to solve the Bethe–Salpeter equation (BSE), a method for the computation of optical absorption spectra in molecules and solids that includes electron–hole interactions. Standard approaches to construct and diagonalize the Bethe–Salpeter Hamiltonian require at least (Formula Presented) operations, where Neis the number of electrons in the system, limiting its application to smaller systems. Our approach is based on the interpolative separable density fitting (ISDF) technique to construct low rank approximations to the bare exchange and screened direct operators associated with the BSE Hamiltonian. This approach reduces the complexity of the Hamiltonian construction to (Formula Presented) with a much smaller pre-constant, and allows for a faster solution of the BSE. Here, we implement the ISDF method for BSE calculations within the Tamm–Dancoff approximation (TDA) in the BerkeleyGW software package. We show that this novel approach accurately reproduces exciton energies and optical absorption spectra in molecules and solids with a significantly reduced computational cost.},
doi = {10.1007/978-3-319-93701-4_48},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {1}
}

Conference:
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Works referenced in this record:

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986