Advanced software for the calculation of thermochemistry, kinetics, and dynamics

Advanced software for the calculation of thermochemistry, kinetics, and dynamics

Recent results are presented for the efficient computation of matrix eigenvalue and eigenvector equations, the fitting of discrete sets of energy points using interpolating moving least squares methods, and time-dependent and time-independent calculations of molecular dynamics and cumulative reactio...

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Veröffentlicht in:Journal of physics. Conference series 2005-01, Vol.16 (1), p.247-251
Hauptverfasser: Medvedev, D M, Gray, S K, Wagner, A F, Minkoff, M, Shepard, R
Format: Artikel
Sprache:eng
Schlagworte:
Eigenvalues
Eigenvectors
Mathematical analysis
Molecular dynamics
Physics
Thermochemistry
Time dependence
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Beschreibung
Zusammenfassung:Recent results are presented for the efficient computation of matrix eigenvalue and eigenvector equations, the fitting of discrete sets of energy points using interpolating moving least squares methods, and time-dependent and time-independent calculations of molecular dynamics and cumulative reaction probabilities.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/16/1/033