Ab initio electronic structure methods in parallel computers

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 1541, Issue , 1998, Pages 452-459

  Pöykkö, Sami ^a  

^a AALTO UNIVERSITY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; ELECTRONIC STRUCTURE;

AB INITIO ELECTRONIC STRUCTURE METHODS; DATA-DRIVEN APPROACH; MASSIVELY PARALLEL COMPUTERS; PARALLEL COMPUTER; PARALLELIZATION STRATEGIES; PLANE WAVE PSEUDOPOTENTIAL; SCALING TESTS;

DENSITY FUNCTIONAL THEORY;

EID: 84872905377     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/bfb0095368     Document Type: Conference Paper

References (14)

1. See, for example, R. O. Jones and O. Gunnarson, "The density functional formalism, its applications and prospects", Reviews of Modern Physics, 61,689 (1989).
2. See, for example, M. Parrinello, "From silicon to RNA: the coming of age of ab initio molecular dynamics", Solid State Communications 102, 107 (1997).
3. E. L. Briggs, D. J. Sullivan, and J. Bernholc, "Real-space multigrid-based approach to large-scale electronic structure calculations", Physical Review B 54, 14 364 (1996).
4. J. R. Chelikowsky, N. Troullier, and Y. Saad, "Finite-differenee-pseudopotential method: electronic structure calculations without a basis", Physical Review Letters 72, 1240 (1994).
5. E. Tsuchida and M. Tsukada, "Electronic-structure calculations based on the finiteelement method" Physical Review B 52, 5573 (1995).
6. F. Gygi, "Ab initio molecular dynamics in adaptive coordinates", Physical Review B 51, 11 190 (1995).
7. G. Zumbach, N. A. Modine, and E. Kaxiras, "Adaptive coordinate real-space electronic structure calculations on parallel computers", Solid State Communications 99, 57 (1996).
8. Y. Wang, G. M. Stocks, W. A. Shelton, D. M. C. Nicholson, Z. Szotek, and W. M. Temmerman, "Order-N multiple scattering approach to electronic structure calculations", Physical Review Letters 75, 2867 (1995).
9. P. Ordejón, E. Artacho, and J. M. Soler, "Self-consistent order-N density functionM calculations for very large systems", Physical Review B 53, 10 441 (1996).
10. E. Hernándes, M. J. Gillan, and C. M. Goringe, "Basis functions for linear scaling first-principles calculations" Physical Review B 55, 13 485 (1997).
11. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients", Reviews of Modern Physics 64, 1045, (1992).
12. L. J. Clarke, I. Stich and M. C. Payne, "Large-scale ab initio total energy calculations on parallel computers", Computational Physics Communications 72, 14 (1992).
13. J. S. Nelson, S. J. Plimpton and M. P. Sears, "Plane-wave electronic-structure calculations on a parallel supercomputer’, Physical Review B 47, 1765 (1993).
14. My estimate for the Mflops/processor-rate is obtained using pat performance analysis tool in Cray-T3E (375 MHz DEC alpha processors).