\textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis

DOI10.1016/j.cpc.2020.107372zbMath1525.82029OpenAlexW3026237233WikidataQ122571661 ScholiaQ122571661MaRDI QIDQ6040075

Fadjar Fathurrahman, Adhitya Gandaryus Saputro, Mohammad Kemal Agusta, Hermawan Kresno Dipojono

Publication date: 24 May 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2020.107372

zbMATH Keywords

density functional theorypseudopotential plane wave method

Mathematics Subject Classification ID

Computational density functional analysis in statistical mechanics (82M36)

Related Items (1)

KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set

Cites Work

• RESCU: a real space electronic structure method
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• New algebraic formulation of density functional calculation
• Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
• Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
• Density functional theory across chemistry, physics and biology
• Julia: A Fresh Approach to Numerical Computing
• KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
• Electronic Structure Calculations for Solids and Molecules
• Electronic Structure
• JuMP: A Modeling Language for Mathematical Optimization

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