Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems

Journal of Computational Physics

Volumn 160, Issue 1, 2000, Pages 29-41

  Canning, A ^a   Wang, L W ^a,b   Williamson, A ^b   Zunger, A ^b  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

Conjugate gradients; Density functional theory; Electronic structure; Pseudopotential; Quantum dots

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; ELECTRONIC STRUCTURE; SEMICONDUCTOR QUANTUM DOTS;

A-PLANE; CONJUGATE GRADIENT; DENSITY-FUNCTIONAL-THEORY; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC.STRUCTURE; EMPIRICAL PSEUDO-POTENTIAL; PARALLEL IMPLEMENTATIONS; PSEUDOPOTENTIALS; QUANTUM DOT; SPECTRUM METHOD;

ATOMS;

EID: 0002522266     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.2000.6440     Document Type: Article

References (31)

1. Kohn W., Sham L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140:1965;1133A.
2. Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 136:1964;864B.
3. Curtiss L. A., Redfern P. C., Raghavachari K., Pople J. A. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities. J. Chem. Phys. 109:1998;42.
4. Pryor C., Kim J., Wang L. W., Williamson A., Zunger A. Comparison of two methods for describing the strain profiles in quantum dots. J. Appl. Phys. 83:1998;2548.
5. Keating P. Effects of invariance requirements on the elastic strain energy of crystals with applications to the diamond structure. Phys. Rev. 145:1966;637.
6. Wang L. W., Zunger A. Local-density-derived semiempirical pseudopotentials. Phys. Rev. B. 51:1995;17398.
7. Fu H., Zunger A. Local-density-derived semiempirical nonlocal pseudopotentials for InP with applications to large quantum dots. Phys. Rev. B. 55:1997;1642.
8. Cohen M. L., Bergstresser T. K. Band structures and pseudopotential form factors for fourteen semiconductors of the diamond and zinc-blende structures. Phys. Rev. 141:1964;789.
9. Norris D. J., Efros Al. L., Rosen M., Bawendi M. G. Phys. Rev. B. 53:1996;16347.
10. Yeh C. Y., Zhang S. B., Zunger A. Confinement, surface, and chemisorption effects on the optical properties of Si quantum wires. Phys. Rev. B. 50:1994;14405.
11. Fu H., Zunger A. InP quantum dots: Electronic structure, surface effects, and the redshifted emission. Phys. Rev. B. 56:1997;1496.
12. Franceschetti A., Zunger A. Direct pseudopotential calculation of exciton coulomb and exchange energies in semiconductor quantum dots. Phys. Rev. Lett. 78:1997;915.
13. Mattila T., Wang L. W., Zunger A. Electronic consequences of lateral composition modulation in semiconductor alloys. Phys. Rev. B. 59:1999;5678.
14. Mader K. A., Wang L. W., Zunger A. Electronic structure of intentionally disordered AlAs/GaAs superlattices. Phys. Rev. Lett. 74:1995;2555.
15. Bellaiche L., Zunger A. Effects of atomic short-range order on the electronic and optical properties of GaAsN, GaInN, and GaInAs alloys. Phys. Rev. B. 57:1998;4425.
16. Bellaiche L., Wei S. H., Zunger A. Band gaps of GaPN and GaAsN alloys. Appl. Phys. Lett. 70:1997;3558.
17. Mattila T., Wei S. H., Zunger A. Electronic structure of sequence mutations in ordered GaInP2. Phys. Rev. Lett. 83:1999;2010.
18. Kim J., Wang L. W., Zunger A. Comparison of the electronic structure of InAs/GaAs pyramidal quantum dots with different facet orientations. Phys. Rev. B. 57:1998;R9408.
19. Wang L. W., Zunger A. Solving Schroedinger's equation around a desired energy: Application to silicon quantum dots. J. Chem. Phys. 100:1994;2394.
20. L. W. Wang, and, A. Zunger, in, Semiconductor Nanoclusters, edited by, P. V. Kamat and D. Meisel, Elsevier, Amsterdam, 1996.
21. Wood D. M., Zunger A. A new method for diagonalising large matrices. J. Phys. A. 18:1985;1343.
22. Golub G. H., Van Loan C. F. Matrix Computations. 1989.
23. Wu K., Canning A., Simon H. D., Wang L.-W. Thick-restart Lanczos method for electronic structure calculations. J. Comput. Phys. 154:1999;156.
24. Payne M., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D. Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64:1992;1045.
25. Clarke L. J., Stich I., Payne M. C. Large-scale ab initio energy calculations on parallel computers. Comput. Phys. Comm. 72:1992;14.
26. Wiggs J., Jónsson H. A parallel implementation of the Car-Parrinello method by orbital decomposition. Comput. Phys. Comm. 81:1994;1.
27. Wang L. W., Kim J., Zunger A. Electronic structures of [110]-faceted self-assembled pyramidal InAs/GaAs quantum dots. Phys. Rev. B. 59:1999;5678.
28. Zunger A. Electronic structure theory of semiconductor quantum dots. MRS Bull. 23:1998;35.
29. Hybertsen M. S., Louie S. G. Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies. Phys. Rev. B. 34:1986;5390.
30. Godby R. W., Schluter M., Sham L. J. Self-energy operators and exchange-correlation potentials in semi-conductors. Phys. Rev. B. 37:1988;10159.
31. Pryor C. Geometry and material parameter dependence of InAs/GaAs quantum dot electronic structure. Phys. Rev. B. 60:1999;2869.