dftatom: A robust and general Schr\"odinger and Dirac solver for atomic structure calculations
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 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 = 1--92 are presented, verifying and providing a refinement to current benchmarks. An efficient, modular Fortran 95 implementation, \ttt{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.
Cite
@article{arxiv.1209.1752,
title = {dftatom: A robust and general Schr\"odinger and Dirac solver for atomic structure calculations},
author = {Ondřej Čertík and John E. Pask and Jiří Vackář},
journal= {arXiv preprint arXiv:1209.1752},
year = {2015}
}
Comments
Submitted to Computer Physics Communication on August 27, 2012, revised February 1, 2013