Ab initio molecular dynamics: Theory and Implementation

(VCH, New York, 1996).146. A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, and M. Parrinello, J. Am.Chem. Soc. 116, 11 251 (1994).147. A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, and M. Parrinello,J. Am. Chem. Soc. 119, 7218 (1997).148. A. Curioni, M. Boero, and W. Andreoni, Chem. Phys. Lett. 294, 263 (1998).149. E. Dalgaard and P. Jorgensen, J. Chem. Phys. 69, 3833 (1978).150. C. Daul, Int. J. Quantum Chem. 52, 867 (1994).151. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).152. A. Debernardi, M. Bernasconi, M. Cardona, and M. Parrinello, Appl. Phys.Lett. 71, 2692 (1997).153. P. H. Dederichs and R. Zeller, Phys. Rev. B 28, 5462 (1983).154. J. B. Delos, W. R. Thorson, and S. K. Knudson, Phys. Rev. A 6, 709 (1972);see also following two papers.155. Z. Deng, G. J. Martyna, and M. L. Klein, Phys. Rev. Lett. 68, 2496 (1992).156. Z. Deng, G. J. Martyna, and M. L. Klein, Phys. Rev. Lett. 71, 267 (1993).157. P. J. H. Denteneer and W. van Haeringen, J. Phys. C: Solid State Phys. 18,4127 (1985).158. E. Deumens, A. Diz, R. Longo, and Y. Öhrn, Rev. Mod. Phys. 66, 917 (1994).159. A. Devenyi, K. Cho, T. A. Arias, and J. D. Joannopoulos, Phys. Rev. B 49,13 373 (1994).160. B. K. Dey, A. Askar, and H. Rabitz, J. Chem. Phys. 109, 8770 (1998).161. A. Dhavale, D. G. Kanhere, C. Majumder, and G. P. Das, Eur. Phys. J. D 6,495 (1999).162. P. A. M. Dirac, Proc. Cambridge Phil. Soc. 26, 376 (1930).163. P. A. M. Dirac, The Principles of Quantum Mechanics (Oxford UniversityPress, Oxford, 1947; third edition); see in particular Chapt. V-§31–32.164. M. Diraison, G. J. Martyna, and M. E. Tuckerman, J. Chem. Phys. 111, 1096(1999).165. K. Doclo and U. Röthlisberger, Chem. Phys. Lett. 297, 205 (1998).166. M. Dolg and H. Stoll, in Handbook on the Physics and Chemistry of RareEarths Vol. 22, p. 607, eds. K. A. Gschneidner Jr. and L. Eyring (Elsevier,Amsterdam, 1996).167. J. Douady, Y. Ellinger, R. Subra, and B. Levy, J. Chem. Phys. 72, 1452(1980).168. R. M. Dreizler and E. K. U. Gross, Density–Functional Theory (Springer,Berlin, 1990); see also the upcoming revised edition.169. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396(1979).170. B. I. Dunlap, Int. J. Quantum Chem. 69, 317 (1998).171. B. I. Dunlap and R. W. Warren, Adv. Quantum Chem. 33, 167 (1998).172. A. L. L. East, Z. F. Liu, C. McCague, K. Cheng, and J. S. Tse, J. Phys. Chem.A 102, 10 903 (1998).173. J. W. Eastwood and D. R. K. Brownrigg, J. Comp. Phys. 32, 24 (1979).174. P. Ehrenfest, Z. Phys. 45, 455 (1927).132