Ab initio molecular dynamics: Theory and Implementation

442. S. Nosé and M. L. Klein, Mol. Phys. 50, 1055 (1983).443. S. Nosé, Mol. Phys. 52, 255 (1984).444. S. Nosé, J. Chem. Phys. 81, 511 (1984).445. S. Nosé, Prog. Theor. Phys. Suppl. 103, 1 (1991).446. NWChem: developed and distributed by Pacific Northwest National Laboratory,USA.447. M. Odelius, M. Bernasconi, and M. Parrinello, Phys. Rev. Lett. 78, 2855(1997).448. M. Odelius, Phys. Rev. Lett. 82, 3919 (1999).449. K.–d. Oh and P. A. Deymier, Phys. Rev. Lett. 81, 3104 (1998).450. K.–d. Oh and P. A. Deymier, Phys. Rev. B 58, 7577 (1998).451. T. Ohtsuki, K. Ohno, K. Shiga, Y. Kawazoe, Y. Maruyama, and K. Masumoto,Phys. Rev. Lett. 81, 967 (1998).452. P. Ordejon, D. Drabold, M Grumbach, and R.M. Martin, Phys. Rev. B 48,14646 (1993).453. P. Ordejón, Comp. Mater. Sci. 12, 157 (1998).454. J. Ortega, J. P. Lewis, and O. F. Sankey, Phys. Rev. B 50, 10 516 (1994).455. J. Ortega, J. P. Lewis, and O. F. Sankey, J. Chem. Phys. 106, 3696 (1997).456. A. Palma, A. Pasquarello, G. Ciccotti, and R. Car, J. Chem. Phys. 108, 9933(1998).457. M. Palummo, L. Reining, and P. Ballone, J. Phys. IV (Paris) 3:(C7), 1955(1993).458. R. G. Parr and W. Yang, Density–Functional Theory of Atoms and Molecules(Oxford University Press, Oxford, 1989).459. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).460. M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).461. M. Parrinello and A. Rahman, J. Chem. Phys. 76, 2662 (1982).462. M. Parrinello and A. Rahman, J. Chem. Phys. 80, 860 (1984).463. M. Parrinello, Solid State Commun. 102, 107 (1997).464. A. Pasquarello, K. Laasonen, R. Car, Ch. Lee, and D. Vanderbilt, Phys. Rev.Lett. 69, 1982 (1992).465. A. Pasquarello and R. Car, Phys. Rev. Lett. 80, 5145 (1998).466. A. Pasquarello, J. Sarnthein, and R. Car, Phys. Rev. B: 57, 14 133 (1998).467. G. Pastore, E. Smargiassi, and F. Buda, Phys. Rev. A 44, 6334 (1991).468. G. Pastore, in Monte Carlo and Molecular Dynamics of Condensed MatterSystems, Chapt. 24, p. 635, eds. K. Binder and G. Ciccotti (Italien PhysicalSociety SIF, Bologna, 1996).469. M. Pavese, D. R. Berard, and G. A. Voth, Chem. Phys. Lett. 300, 93 (1999).470. M. C. Payne, J. Phys.: Condens. Matter 1, 2199 (1989).471. M. C. Payne, J. D. Joannopoulos, D. C. Allan, M. P. Teter, and D. Vanderbilt,Phys. Rev. Lett. 56, 2656 (1986).472. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos,Rev. Mod. Phys. 64, 1045 (1992).473. M. Pearson, E. Smargiassi, and P. Madden, J. Phys. Condens. Matter 5, 3221(1993).141