Parallel implementation of the ab initio CRYSTAL program: Electronic structure calculations for periodic systems

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 467, Issue 2131, 2011, Pages 2112-2126

  Bush, I J ^a   Tomic S ^b   Searle, B G ^b   Mallia, G ^c   Bailey, C L ^b   Montanari, B ^d   Bernasconi, L ^d   Carr, J M ^b,e   Harrison, N M ^b,c  

^a Numerical Algorithms Group   (United Kingdom)

^b DARESBURY LABORATORY   (United Kingdom)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

^d RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^e UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Ab initio; CRYSTAL; Electronic structure calculations

Indexed keywords

AB INITIO; DEVELOPMENT PLANS; ELECTRONIC STRUCTURE CALCULATIONS; LINEAR COMBINATION OF ATOMIC ORBITALS; MASSIVELY PARALLEL COMPUTERS; NUMERICAL IMPLEMENTATION; PARALLEL IMPLEMENTATIONS; PARALLEL SOLUTIONS;

CALCULATIONS; COMPUTER HARDWARE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PERIODIC STRUCTURES; QUANTUM CHEMISTRY;

CRYSTAL ATOMIC STRUCTURE;

EID: 79959973013     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2010.0563     Document Type: Conference Paper

References (22)

1. Bailey, C. L., Wander, A., Searle, B. G. & Harrison, N. M. 2005 Implementation of nudged elastic band in CRYSTAL. DL Technical Report DL-TR-2005-003.
2. Bauernschmitt, R. & Ahlrichs, R. 1996 Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem. Phys. Lett. 256, 454-464. (doi:10.1016/0009-2614 (96) 00440-X) (Pubitemid 126160745)
3. Becke, A. D. 1988 Correlation energy of an inhomogeneous electron gas: a coordinate-space model. J. Chem. Phys. 88, 1053-1062. (doi:10.1063/1.454274)
4. Becke, A. D. 1993a A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 98, 1372-1377. (doi:10.1063/1. 464304)
5. Becke, A. D. 1993b Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652. (doi:10.1063/1.464913)
6. Bernasconi, L., Tomić, S., Ferrero, M., Rérat, M., Orlando, R., Dovesi, R. & Harrison, N. M. Submitted. First-principles time-dependent optical response of semiconductors and oxides.
7. Dovesi, R. et al. 2009 CRYSTAL09 User's Manual. Torino: University of Torino.
8. Ferrero, M., Rérat, M., Orlando, R. & Dovesi, R. 2008 Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspects. J. Chem. Phys. 128, 014110. (doi:10.1063/1.2817596)
9. Guest, M. F., Bush, I. J., Van Dam, H. J. J., Sherwood, P., Thomas, J. M. H., Van Lenthe, J. H., Havenith, R. W. A. & Kendrick, J. 2005 The GAMESS-UK electronic structure package: algorithms, developments and applications. Molecul. Phys. 103, 719-747. (doi:10.1080/00268970512331340592) (Pubitemid 41673118)
10. Harrison, N. H. 2003 Computational Materials Science NATO, vol. 187 (eds C. R. A. Catlow & E. A. Kotomin), pp. 45-70. Amsterdam, The Netherlands: IOS Press.
11. Hirata, S. & Head-Gordon, M. 1999 Time-dependent density functional theory within the Tamm-Dancoff approximation. Chem. Phys. Lett. 314, 291-299. (doi:10.1016/S0009-2614 (99) 01149-5) (Pubitemid 129556772)
12. Hirata, S., Head-Gordon, M. & Bartlett, R. J. 1999 Configuration interaction singles, timedependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems. J. Chem. Phys. 111, 10774-10786. (doi:10.1063/1.480443) (Pubitemid 129585446)
13. Hohenberg, P. & Kohn, W. 1964 Inhomogeneous electron gas. Phys. Rev. 136, B864-B871. (doi:10.1103/PhysRev. 136. B864)
14. 24. J. Chem. Phys. 89, 385-395. (doi:10.1063/1.455480)
15. Kastner, J., Carr, J. M., Keal, T. W., Thiel, W., Wander, A. & Sherwood, P. 2009 DL-FIND: an open-source geometry optimizer for atomistic simulations. J. Phys. Chem. A 113, 11856-11865. (doi:10.1021/jp9028968)
16. Kohn, W. & Sham, L. J. 1956 Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133-A1138. (doi:10.1103/PhysRev. 140. A1133)
17. Martin, R. M. 2004 Electronic structure: basic theory and practical methods. Cambridge, UK: Cambridge University Press.
18. Muscat, J., Wander, A. & Harrison, N. M. 2001 On the prediction of band gaps from hybrid functional theory. Chem. Phys. Lett. 342, 397-401. (doi:10.1016/S0009-2614 (01) 00616-9) (Pubitemid 33628309)
19. Parr, R. G. & Yang, W. 1989 Density-functional theory of atoms and molecules. Oxford, UK: Oxford University Press.
20. Soler, J. M., Artacho, E., Gale, J. D., Garcia, A., Junquera, J., Ordejon, P. & Sanchez-Portal, D. 2002 The SIESTA method for ab initio order-N materials simulation. J. Phys. Condensed Matt. 14, 2745-2779. (doi:10.1088/0953-8984/14/11/302) (Pubitemid 34288362)
21. Szabo, A. & Ostlund, N. S. 1982 Modern quantum chemistry. New York, NY: Macmillan.
22. Tomić, S., Montanari, B. & Harrison, N. M. 2008 The group III-V's semiconductor energy gaps predicted using the B3LYP hybrid functional. Physica E 40, 2125-2127. (doi:10.1016/j.physe. 2007.10.022) (Pubitemid 351452220)