Single configuration Dirac-Fock atom code

Computer Physics Communications

Volumn 98, Issue 3, 1996, Pages 359-364

  Ankudinov, A L ^a   Zabinsky, S I ^b   Rehr, J J ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

^b MICROSOFT   (United States)

Author keywords

Atomic structure; Dirac Fock; Eigenvalues; Self consistent field; Wavefunctions

Indexed keywords

ALGORITHMS; CRYSTAL ATOMIC STRUCTURE; EIGENVALUES AND EIGENFUNCTIONS; FORTRAN (PROGRAMMING LANGUAGE);

DIRAC-FOCK, SELF-CONSISTENT FIELD;

COMPUTER SOFTWARE;

EID: 0030288004     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(96)00097-5     Document Type: Article

References (7)

1. J.P. Desclaux, Comput. Phys. Commun. 9 (1975) 31.
2. I.P. Grant, Adv. Phys. 19 (1970) 747.
3. J.P. Desclaux, At. Data Nucl. Data Tables 12 (1973) 312.
4. J.C. Fuggle and N. Martensson, J. Elect. Spect. 21 (1980) 275; M. Cardona and L. Ley, Photoemission from Solids (Springer, Berlin, 1978); J.A. Bearden and A.F. Burr, Rev. Mod. Phys. 39 (1967) 125.
5. J.C. Fuggle and N. Martensson, J. Elect. Spect. 21 (1980) 275; M. Cardona and L. Ley, Photoemission from Solids (Springer, Berlin, 1978); J.A. Bearden and A.F. Burr, Rev. Mod. Phys. 39 (1967) 125.
6. J.C. Fuggle and N. Martensson, J. Elect. Spect. 21 (1980) 275; M. Cardona and L. Ley, Photoemission from Solids (Springer, Berlin, 1978); J.A. Bearden and A.F. Burr, Rev. Mod. Phys. 39 (1967) 125.
7. J.J. Rehr, J. Mustre de Leon, S.I. Zabinsky and R.C. Albers, J. Am. Chem. Soc. 113 (1991) 5135.