Efficient computation of the coupling matrix in time-dependent density functional theory

DOI10.1016/J.CPC.2004.12.003zbMATH Open1196.65188OpenAlexW2014809596MaRDI QIDQ709717FDOQ709717

Authors: Emmanuel Lorin De La Grandmaison, Shivaraju B. Gowda, Y. Saad, Murilo L. Tiago, James R. Chelikowsky 

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2004.12.003

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Mathematics Subject Classification ID

Statistical mechanics of semiconductors (82D37) Numerical methods for partial differential equations, boundary value problems (65N99)

Cites Work

• ScaLAPACK Users' Guide
• Solution of large eigenvalue problems in electronic structure calculations
• Implementation of time-dependent density functional response equations

Cited In (10)

• Title not available (Why is that?)
• Vectorized partial wave calculation using a Cauchy-type propagation matrix
• PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals
• Implementation of time-dependent density functional response equations
• Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method
• Efficient evaluation of the matrix elements of the Coulomb potential between plane waves and Gaussians
• Numerical stability and efficiency of response property calculations in density functional theory
• High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods
• A numerical Maxwell-Schrödinger model for intense laser-matter interaction and propagation
• The finite difference time domain method for computing the single-particle density matrix

Uses Software

• ScaLAPACK
• FFTW

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