Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics

Israel Journal of Chemistry

Volumn 42, Issue 2-3, 2002, Pages 191-202

  Iyengar, Srinivasan S ^a   Schlegel, H Bernhard ^b   Voth, Gregory A ^a   Millam, John M ^b   Scuseria, Gustavo E ^c   Frisch, Michael J ^d  

^a UNIVERSITY OF UTAH   (United States)

^b WAYNE STATE UNIVERSITY   (United States)

^c RICE UNIVERSITY   (United States)

^d GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; BORN OPPENHEIMER METHOD; MATHEMATICAL ANALYSIS; NORMAL DISTRIBUTION; QUANTUM MECHANICS;

EID: 0038103654     PISSN: 00212148     EISSN: None     Source Type: Journal    
DOI: 10.1560/GLW2-8NVQ-4N6T-6C92     Document Type: Article

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37. It is important to note that partial convergence as outlined in (b) has been exploited by a number of authors previously, as for example in the conjugate gradient methodology employed in ref 3. In the present discussion, however, the convergence criterion is time-dependent. Furthermore, the use of plane-waves as basis sets in ref 3 ensures that the approximate wave function always lags behind its exact counterpart. This aspect may be generally circumvented by the use of atomcentered basis functions that do not allow for charge "sloshing" as they move with the nuclei.