A fast and simple program for solving local Schrödinger equations in two and three dimensions

Computer Physics Communications

Volumn 178, Issue 11, 2008, Pages 835-842

  Janecek, S ^a   Krotscheck, E ^a  

^a JOHANNES KEPLER UNIVERSITY LINZ   (Austria)

Author keywords

Diffusion algorithm; Operator factorizations; Schr dinger equation

Indexed keywords

ALGORITHMS; CONVERGENCE OF NUMERICAL METHODS; FACTORIZATION; FUNCTION EVALUATION; MATHEMATICAL OPERATORS;

DIFFUSION ALGORITHMS; MAGNITUDE; OPERATOR FACTORIZATIONS;

SCHRODINGER EQUATION;

EID: 43049182985     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2008.01.035     Document Type: Article

References (15)

1. Suzuki M. New scheme of hybrid exponential product formulas with applications to quantum Monte Carlo simulations. In: Landau D.P., Mon K.K., and Schüttler H.-B. (Eds). Computer Simulation Studies in Condensed Matter Physics vol. VIII (1996), Springer, Berlin 1-6
2. Chin S.A. Symplectic integrators from composite operator factorizations. Phys. Lett. A 226 (1997) 344-348
3. Chin S.A., and Chen C.R. Fourth order gradient symplectic integrator methods for solving the time-dependent Schrödinger equation. J. Chem. Phys. 114 (2001) 7338
4. Auer J., Krotscheck E., and Chin S.A. A fourth order real-space algorithm for solving local Schrödinger equations. J. Chem. Phys. 115 (2001) 6841-6846
5. Aichinger M., and Krotscheck E. A fast configuration space method for solving local Kohn-Sham equations. Comput. Mater. Sci. 34 2 (2005) 188-212
6. Aichinger M., Chin S.A., Krotscheck E., and Räsänen E. Geometric and impurity effects on quantum rings in magnetic fields. Phys. Rev. B 73 (2006) 195310
7. Hernández E.R., Janecek S., Kaczmarski M.S., and Krotscheck E. An evolution-operator method for density functional theory. Phys. Rev. B 75 (2007) 075108
8. Press W.H., Teukolsky S.A., Vetterling W.T., and Flannery B.P. Numerical Recipes. The Art of Scientific Computation. second ed. (1992), Cambridge University Press, Cambridge
9. www.atlas.org
10. www.fftw.org
11. www.netlib.org/lapack
12. www.intel.com
13. SCSL, Octane, and Altix are registered trademarks of Silicon Graphics Inc
14. www.g95.org
15. www.sun.com