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

DOI10.1016/J.CPC.2004.12.003MaRDI QIDQ709717zbMATH OpenOpenAlexFDO

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

Mathematics Subject Classification ID

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

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Cites work

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

Cited in

(10)

• scientific article; zbMATH DE number 1273709 (Why is no real title available?)
• 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

Describes a project that uses

Uses Software

• FFTW
• ScaLAPACK

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