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Ab initio molecular dynamics: Theory and Implementation

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474. G. La Penna, F. Buda, A. Bifone, <strong>and</strong> H. J. M. de Groot, Chem. Phys. Lett.294, 447 (1998).475. J. P. Perdew <strong>and</strong> A. Zunger, Phys. Rev. B 23, 5048 (1981).476. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Erratum: Phys. Rev. B 34, 7406(1986).477. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J.Singh, <strong>and</strong> C. Fiolhais, Phys. Rev. B 46, 6671 (1992); Erratum: Phys. Rev.B 48, 4978 (1993).478. J. P. Perdew <strong>and</strong> Y. Wang, Phys. Rev. B 45, 13 244 (1992).479. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996);Erratum: Phys. Rev. Lett. 78, 1396 (1997); see Refs. 480,706 for revisedversions of the “PBE” functional.480. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 80, 891 (1998).481. R. Perez, M. C. Payne, I. Štich, <strong>and</strong> K. Terakura, Appl. Surf. Sci. 123/124,249 (1998).482. R. Perez, I. Štich I, M. C. Payne MC, <strong>and</strong> K. Terakura, Appl. Surf. Sci. 140,320 (1999).483. B. G. Pfrommer, J. Demmel, <strong>and</strong> H. Simon, J. Comput. Phys. 150, 287(1999).484. J. C. Phillips, Phys. Rev. 112, 685 (1958).485. J. C. Phillips <strong>and</strong> L. Kleinman, Phys. Rev. 116, 287 (1959).486. Physics <strong>and</strong> Astronomy Classification Scheme (pacs); seehttp://publish.aps.org/PACS.487. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).488. C. Pierleoni, D. M. Ceperley, B. Bernu, <strong>and</strong> W. R. Magro, Phys. Rev. Lett.73, 2145 (1994).489. W.T. Pollard <strong>and</strong> R.A. Friesner, J. Chem. Phys. 99, 6742 (1993).490. J. Polonyi <strong>and</strong> H. W. Wild, Phys. Rev. Lett. 51, 2257 (1983).491. W. H. Press, S. A. Teukolsky, W. T. Vetterling, <strong>and</strong> B. P. Flannery, NumericalRecipes – The Art of Scientific Computing, Chapt. 9.6, (Cambridge UniversityPress, Cambridge, 1992).492. W. H. Press, S. A. Teukolsky, W. T. Vetterling, <strong>and</strong> B. P. Flannery, NumericalRecipes – The Art of Scientific Computing, Chapt. 12.1, (Cambridge UniversityPress, Cambridge, 1992).493. E. I. Proynov, S. Sirois, <strong>and</strong> D. R. Salahub, Int. J. Quantum Chem. 64, 427(1997).494. P. Pulay, Molec. Phys. 17, 197 (1969).495. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).496. P. Pulay, Adv. Chem. Phys. 69, 241 (1987).497. A. Putrino <strong>and</strong> G. B. Bachelet, in Advances in Computational Materials ScienceII, eds. V. Fiorentini <strong>and</strong> F. Meloni (SIF, Bologna, 1998).498. M. Qiu, X.–Y. Zhou, M. Jiang, P.–L. Cao, <strong>and</strong> Z. Zeng, Phys. Lett. A 245,430 (1998).499. A. Qteish, Phys. Rev. B 52, 14497 (1995).500. M. R. Radeke <strong>and</strong> E. A. Carter, Annu. Rev. Phys. Chem. 48, 243 (1997).501. B. De Raedt, M. Sprik, <strong>and</strong> M. L. Klein, J. Chem. Phys. 80, 5719 (1984).142

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