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Comment on “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories” [J. Chem. Phys.121, 11542 (2004)]
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1.
1.J. M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542 (2004).
2.
2.R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
http://dx.doi.org/10.1103/PhysRevLett.55.2471
3.
3.H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001).
http://dx.doi.org/10.1063/1.1372182
4.
4.S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 115, 10291 (2001).
http://dx.doi.org/10.1063/1.1416876
5.
5.H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002).
http://dx.doi.org/10.1063/1.1514582
6.
6.S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, and M. J. Frisch, Isr. J. Chem. 42, 191 (2002).
http://dx.doi.org/10.1560/GLW2-8NVQ-4N6T-6C92
7.
7.J. M. Herbert and M. Head-Gordon, J. Chem. Phys. 123, 027102 (2005), following paper.
8.
8.P. Tangney and S. Scandolo, J. Chem. Phys. 116, 14 (2002).
http://dx.doi.org/10.1063/1.1423331
9.
9.N. Rega, S. S. Iyengar, G. A. Voth, H. B. Schlegel, T. Vreven, and M. J. Frisch, J. Phys. Chem. B 108, 4210 (2004).
http://dx.doi.org/10.1021/jp0370829
10.
10.S. S. Iyengar and M. J. Frisch, J. Chem. Phys. 121, 5061 (2004).
http://dx.doi.org/10.1063/1.1780157
11.
11.S. S. Iyengar, T. J.F. Day, and G. A. Voth, Int. J. Mass. Spectrom. 241, 197 (2005).
12.
12.Briefly, a set of orthonormal vectors in dimension belongs to the Steifel manifold and all elements of the Stiefel manifold related by a unitary transform form a single point on the Grassmann manifold.
13.
13.H. Goldstein, Classical Mechanics (Addison-Wesley, Cambridge, MA, 1980).
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/content/aip/journal/jcp/123/2/10.1063/1.1944720
2005-07-20
2014-12-23

Abstract

The curvy-extended-Lagrangian molecular-dynamics (ELMD) approach [J. M. Herbert and M. Head-Gordon, J. Chem. Phys.121, 11542 (2004)] is similar to atom-centered density-matrix propagation (ADMP) [H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys.114, 9758 (2001);S. S. Iyengar, H.B. Schlegel, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch, ibid.115, 10291 (2001);H.B. Schlegel, S.S. Iyengar, X. Li, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch, ibid.117, 8694 (2002);S.S. Iyengar, H.B. Schlegel, G.A. Voth, J.M. Millam, G.E. Scuseria, and M.J. Frisch, Israel J. Chem.42, 191 (2002)] and based on Car-Parrinello [Phys. Rev. Lett.55, 2471 (1985)] extended-Lagrangian [H.C. Andersen, J. Chem. Phys.72, 2384 (1980)] molecular dynamics. Similarities between curvy-ELMD and ADMP arise from using unconverged electronic single-particle density matrices within Gaussian basis functions as dynamical variables. Curvy-ELMD differs from ADMP in not requiring idempotency to be explicitly enforced. In this Comment, we address several misleading remarks in Refs. 1 [J.M. Herbert and M. Head-Gordon, J. Chem. Phys.121, 11542 (2004)] and 8 [J.M. Herbert and M. Head-Gordon, J. Chem. Phys. (submitted)].

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Scitation: Comment on “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories” [J. Chem. Phys.121, 11542 (2004)]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/2/10.1063/1.1944720
10.1063/1.1944720
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