\texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations

DOI10.1016/J.CPC.2013.02.014MaRDI QIDQ2446015zbMATH OpenOpenAlexFDO

Authors John E. Pask, Jiří Vackář, Ondřej Čertík

Publication date 15 April 2014

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

Full work available at URL https://arxiv.org/abs/1209.1752

zbMATH Keywords

atomic structuredensity functional theoryDirac equationelectronic structureFortran 95Kohn-Sham equationsSchrödinger equationshooting method

Mathematics Subject Classification ID

Variational principles of physics (49S05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Statistical mechanics of solids (82D20)

Abstract: A robust and general solver for the radial Schr"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative functions. For a given mesh type, convergence can be controlled systematically by increasing the number of grid points. Radial integrations are carried out using a combination of asymptotic forms, Runge-Kutta, and implicit Adams methods. Eigenfunctions are determined by a combination of bisection and perturbation methods for robustness and speed. An outward Poisson integration is employed to increase accuracy in the core region, allowing absolute accuracies of $10^{-8}$ Hartree to be attained for total energies of heavy atoms such as uranium. Detailed convergence studies are presented and computational parameters are provided to achieve accuracies commonly required in practice. Comparisons to analytic and current-benchmark density-functional results for atomic number $Z$ = 1--92 are presented, verifying and providing a refinement to current benchmarks. An efficient, modular Fortran 95 implementation, tt{dftatom}, is provided as open source, including examples, tests, and wrappers for interface to other languages; wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

Recommendations

• Accurate numerical solution of the radial Schrödinger and Dirac wave equations
• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• An atomic Dirac-Fock-Roothaan program
• Two-program package to calculate the ground and excited state wave functions in the Hartree-Fock-Dirac approximation
• Highly accurate numerical solution of Hartree-Fock equation with pseudospectral method for closed-shell atoms

Cites work

• A B-spline Galerkin method for the Dirac equation
• A finite-difference Newton-Raphson solution of the two-center electronic Schrödinger equation
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis
• scientific article; zbMATH DE number 3130133 (Why is no real title available?)
• Nonrelativistic numerical MCSCF for atoms
• Numerical recipes. The art of scientific computing.
• Self-Consistent Fields and Diamagnetic Susceptibility for Magnesium III
• The grasp2k relativistic atomic structure package

Cited in

(13)

• Dftatom
• Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
• On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
• An atomic Dirac-Fock-Roothaan program
• DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry
• Wide ranging equation of state with \texttt{Tartarus}: a hybrid Green's function/orbital based average atom code
• High-order finite element method for atomic structure calculations
• Multiconfiguration electron density function for the \texttt{ATSP}2K-package
• Spectral scheme for atomic structure calculations in density functional theory
• A hierarchical splines-based h-adaptive isogeometric solver for all-electron Kohn-Sham equation
• Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure
• GaDE -- GPU-acceleration of time-dependent Dirac equation for exascale
• NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

This page was built for publication: \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2446015)