Spherical tensor gradient operator method for integral rotation: A simple, efficient, and extendable alternative to Slater-Koster tables

Journal of Chemical Physics

Volumn 129, Issue 1, 2008, Pages

  Giese, Timothy J ^a   York, Darrin M ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR MOMENTUM; DYNAMICS; INTEGRAL EQUATIONS; MATHEMATICAL OPERATORS; METALS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; MOMENTUM; QUANTUM CHEMISTRY; ROTATION; TENSORS; TRANSITION METALS;

(PL) PROPERTIES; AMERICAN INSTITUTE OF PHYSICS (AIP); BASIS FUNCTIONS; COMPACT CODE; GRADIENT OPERATORS; MOLECULAR DYNAMICS SIMULATIONS (MDS); MOLECULAR FRAGMENTS; ON ELECTRON DENSITY; POTENTIAL IMPACTS; SPHERICAL(PIVOT); TIGHT-BINDING HAMILTONIAN; TIGHT-BINDING MODEL (TBM); TRANSITION (JEL CLASSIFICATIONS:E52 ,E41 ,E31);

GRADIENT METHODS;

ARTICLE; COMPUTER SIMULATION; ELECTRON; ROTATION;

COMPUTER SIMULATION; ELECTRONS; ROTATION;

EID: 46749116790     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2945897     Document Type: Article

References (15)

1. J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954).
2. G. Seabra, R. C. Walker, M. Elstner, D. A. Case, and A. E. Roitberg, J. Phys. Chem. A 111, 5655 (2007).
3. M. Elstner, Theor. Chem. Acc. 116, 316 (2006).
4. Y. Yang, H. Yu, D. M. York, Q. Cui, and M. Elstner, J. Phys. Chem. A 111, 10861 (2007).
5. K. Takeghara, Y. Aoki, and A. Yanase, J. Phys. C 13, 583 (1980).
6. K. Lendi, Phys. Rev. B 9, 2433 (1974).
7. R. R. Sharma, Phys. Rev. B 19, 2813 (1979).
8. H. A. Witek, S. Irle, and K. Morokuma, J. Chem. Phys. 121, 5163 (2004).
9. A. M. Elena and M. Meister, Phys. Rev. B 72, 165107 (2005).
10. Wolfram Resarch, Inc., MATHEMATICA, Version 5.1, Champaign, IL, 2004.
11. J. Kollár and B. Ujfalussy, J. Comput. Phys. 110, 187 (1994).
12. A. V. Podolskiy and P. Vogl, Phys. Rev. B 69, 233101 (2004).
13. A. K. McMahan, Phys. Rev. B 58, 4293 (1998).
14. T. J. Giese and D. M. York, J. Chem. Phys. 128, 064104 (2008).
15. The SKT computer code is written in FORTRAN 95, which was generated from the MATHEMATICA program, optimized using the FullSimplify command and further manipulated by replacing direction cosine polynomials with variables, which could be computed once.