Self-consistent finite-difference electronic structure calculations

DOI10.1016/S0010-4655(00)00255-1MaRDI QIDQ5938238zbMATH OpenOpenAlexFDO

Authors S. P. Benham, John E. Inglesfield, Joseph Maria Thijssen

Publication date 18 July 2001

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

Full work available at URL https://doi.org/10.1016/s0010-4655(00)00255-1

zbMATH Keywords

electronic structure of materialsfinite difference methodsmultigrid methodtime-independent Schrödinger equation

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Finite difference methods for boundary value problems involving PDEs (65N06) Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55)

Review text

This paper concerns a fully self-consistent method of solving the time-independent Schrödinger equation to find the electronic structure of materials. A finite difference grid, which has the flexibility to cope with difficult geometry is used.

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Cites work

• A combined unifrontal/multifrontal method for unsymmetric sparse matrices
• A review of algebraic multigrid
• Algebraic multigrid domain and range decomposition (AMG-DD/AMG-RD)
• scientific article; zbMATH DE number 5345747 (Why is no real title available?)
• scientific article; zbMATH DE number 4078694 (Why is no real title available?)
• scientific article; zbMATH DE number 53856 (Why is no real title available?)
• scientific article; zbMATH DE number 274399 (Why is no real title available?)

Cited in

(11)

• Electronic structure calculations for plane-wave codes without diagonalization
• Numerical stability and efficiency of response property calculations in density functional theory
• Model Hamiltonians and first principles electronic structure calculations.
• Explicitly correlated electronic structure theory
• Ab initio calculation of the deformation potential and photoelastic coefficients of silicon with a non-uniform finite-difference solver based on the local density approximation
• Electronic Structure Calculations for Solids and Molecules
• Density functional theories and self-energy approaches
• Self-consistent tight binding model adapted for hydrocarbon systems
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
• Numerical integration for ab initio many-electron self energy calculations within the GW approximation
• Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations

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