Relativistic density functional theory: the BDF program package

DOI10.1142/9789812794901_0009MaRDI QIDQ4643574zbMATH OpenOpenAlexFDO

Authors Wenjian Liu, F. Wang, Lemin Li

Publication date 24 May 2018

Published in Recent Advances in Relativistic Molecular Theory (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1142/9789812794901_0009

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Unified quantum theories (81V22) Covariant wave equations in quantum theory, relativistic quantum mechanics (81R20)

Recommendations

• Recent progress in relativistic electronic structure theory
• PROPHET4R: Four-component relativistic atomic and molecular program suite
• Relativistic radial electron density functions and natural orbitals from GRASP2018
• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• Plato: A localised orbital based density functional theory code

Cited in

(8)

• Standalone relativistic continuum wavefunction solver
• GRASP92: a package for large-scale relativistic atomic structure calculations
• PROPHET4R: Four-component relativistic atomic and molecular program suite
• Crystal field module for the general relativistic atomic structure package
• Plato: A localised orbital based density functional theory code
• An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
• GFACTOR2001: A program for relativistic atomic g-factor calculations
• Relativistic radial electron density functions and natural orbitals from GRASP2018

Describes a project that uses

Uses Software

• BDF

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