Rational approximation to the Fermi-Dirac function with applications in density functional theory

DOI10.1007/s11075-010-9397-6zbMath1211.65026OpenAlexW2071909171MaRDI QIDQ633157

Yousef Saad, Roger B. Sidje

Publication date: 31 March 2011

Published in: Numerical Algorithms (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s11075-010-9397-6

zbMATH Keywords

numerical examplesdensity functional theorycontinued fractionHamiltonian matrixelectronic structure calculationsdiagonal of matrix inverseFermi-Dirac matrix functionrational Chebyshev approximationsparse direct methods

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Computation of special functions and constants, construction of tables (65D20) Other functions defined by series and integrals (33E20) Direct numerical methods for linear systems and matrix inversion (65F05) Numerical approximation and evaluation of special functions (33F05)

Related Items

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Uses Software

• Expokit
• ITSOL
• SPARSKIT
• PARSEC

Cites Work

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