Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method

DOI10.1016/j.cpc.2011.02.010zbMath1262.81267OpenAlexW2065542079MaRDI QIDQ1943146

Taisuke Ozaki, Masayuki Toyoda

Publication date: 15 March 2013

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2011.02.010

zbMATH Keywords

finite element methoddensity functional theoryHartree-Fock methodatomic calculations

Mathematics Subject Classification ID

Numerical methods for initial value problems involving ordinary differential equations (65L05) Atomic physics (81V45) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Related Items (2)

Highly accurate numerical solution of Hartree-Fock equation with pseudospectral method for closed-shell atoms ⋮ On Improving Accuracy of Finite-Element Solutions of the Effective-Mass Schrödinger Equation for Interdiffused Quantum Wells and Quantum Wires

Uses Software

• JDQR
• JDQZ

Cites Work

• Unnamed Item
• A fast parallel code for calculating energies and oscillator strengths of many-electron atoms at neutron star magnetic field strengths in adiabatic approximation
• Spline algorithms for the Hartree-Fock equation for the helium ground state
• Electronic Structure

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