Journal ArticleDOI
Analytical Self-Consistent Field Functions for the Atomic Configurations 1 s 2 , 1 s 2 2 s , and 1 s 2 2 s 2
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A generalized self-consistent field (SCF) function formalism for the atomic configurations 1s/sup 2/1/2s, 1s /sup 2 /2s/1.Abstract:
A generalized self-consistent field (SCF) function formalism is given for the atomic configurations 1s/sup 2/, 1s/sup 2/2s, and 1s/sup 2/2s/sup 2/ for atoms and ions up to Z = 10. The treatment is similar to that of Nesbet except for the approximations involved in the Lagrangian multipliers coupling the inner and outer shells. Results are given for Li ions and Be, and the SCF orbitals are stated to be equivalent to solutions of the integro-differential Hartree-Fock equations to 4 decimal places. (D.L.C.)read more
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Electric Dipole Polarizability of Atoms by the Hartree—Fock Method. I. Theory for Closed‐Shell Systems
TL;DR: In this article, a method for the calculation of dipole polarizabilities of closed-shell atomic systems is presented, which involves the direct calculation of the Hartree-Fock wavefunction of the atom in the presence of the perturbing field.
Journal ArticleDOI
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Benjamin Hourahine,Bálint Aradi,Volker Blum,Franco P. Bonafé,A. Buccheri,Cristopher Camacho,C. Cevallos,M. Y. Deshaye,Traian Dumitrica,Adriel Dominguez,Sebastian Ehlert,Marcus Elstner,T. van der Heide,Jan Hermann,Stephan Irle,Julian J. Kranz,Christof Köhler,Tim Kowalczyk,Tomáš Kubař,I. S. Lee,Vitalij Lutsker,Reinhard J. Maurer,Seung Kyu Min,Izaac Mitchell,Christian F. A. Negre,Thomas A. Niehaus,Anders M. N. Niklasson,Alister J. Page,Alessandro Pecchia,G. Penazzi,M. P. Persson,Jan Řezáč,Cristián G. Sánchez,Michael Sternberg,Martin Stöhr,F. Stuckenberg,Alexandre Tkatchenko,Victor Yu,Thomas Frauenheim +38 more
TL;DR: An overview of the recently developed capabilities of the DFTB+ code is given, demonstrating with a few use case examples, and the strengths and weaknesses of the various features are discussed, to discuss on-going developments and possible future perspectives.
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Explicitly correlated R12/F12 methods for electronic structure.
Journal ArticleDOI
Correlation Energy for Atomic Systems
TL;DR: In this paper, the correlation energies for the isoelectronic series of atoms with 2 to 10 electrons in the ground state and in the excited states of the lowest electronic configuration were estimated.
Journal ArticleDOI
Electron Correlation in the Ground State of Helium
C A Coulson,A H Neilson +1 more
TL;DR: In this article, the distribution function f(r12) of the interelectronic distance r12 in the ground state of helium, and for the mean value of any positive integral power of r12 were considered, showing varying degrees of electron correlation.