Rational approximation to the Fermi-Dirac function with applications in density functional theory
DOI10.1007/s11075-010-9397-6zbMath1211.65026MaRDI QIDQ633157
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
numerical examples; density functional theory; continued fraction; Hamiltonian matrix; electronic structure calculations; diagonal of matrix inverse; Fermi-Dirac matrix function; rational Chebyshev approximation; sparse direct methods
81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics
65D20: Computation of special functions and constants, construction of tables
33E20: Other functions defined by series and integrals
65F05: Direct numerical methods for linear systems and matrix inversion
33F05: Numerical approximation and evaluation of special functions
Uses Software
