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Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations

✍ Scribed by Adolfo Bastida; Miguel Angel Soler; José Zúñiga; Alberto Requena; Beatriz Miguel


Book ID
108089112
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
204 KB
Volume
358
Category
Article
ISSN
0301-0104

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✍ Matthew C. Zwier; Justin M. Shorb; Brent P. Krueger 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 369 KB

## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamics‐quantum mechanics (MD‐QM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the ground‐state configu