Dftatom
swMATH ID:  8846 
Software Authors:  Čertík, Ondřej; Pask, John E.; Vackář, Jiří 
Description:  Dftatom: a robust and general Schrödinger and Dirac solver for atomic structure calculations. A robust and general solver for the radial Schr”odinger, Dirac, and KohnSham 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, RungeKutta, 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 currentbenchmark densityfunctional results for atomic number \(Z=192\) are presented, verifying and providing a refinement to current benchmarks. An efficient, modular Fortran 95 implementation, 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. 
Homepage:  http://www.cpc.cs.qub.ac.uk/summaries/AEPA_v1_0.html 
Keywords:  atomic structure; electronic structure; Schr”odinger equation; Dirac equation; KohnSham equations; density functional theory; shooting method; Fortran 95 
Related Software:  Libxc; Dalton; DFTFE; CheFSI; ClusterES; PetIGA; ABINIT; LAPACK; ISOGAT; Verdict; Trilinos; deal.ii; SLEPc; Gmsh 
Cited in:  3 Publications 
Standard Articles
1 Publication describing the Software, including 1 Publication in zbMATH  Year 

Dftatom: a robust and general Schrödinger and Dirac solver for atomic structure calculations. Zbl 1286.81010 Čertík, Ondřej; Pask, John E.; Vackář, Jiří 
2013

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top 5
Cited by 9 Authors
1  Čertík, Ondřej 
1  Davydov, Denis 
1  Gavini, Vikram 
1  Motamarri, Phani 
1  Pask, John Ernest 
1  Steinmann, Paul 
1  Temizer, Ilker 
1  Vackář, Jiří 
1  Young, Toby D. 
Cited in 3 Serials
1  Computer Physics Communications 
1  Journal of Computational Physics 
1  International Journal for Numerical Methods in Engineering 
Cited in 4 Fields
2  Statistical mechanics, structure of matter (82XX) 
1  Calculus of variations and optimal control; optimization (49XX) 
1  Numerical analysis (65XX) 
1  Quantum theory (81XX) 