Numerical calculations using the hyper-molecular dynamics simulation method

DOI10.1016/S0010-4655(01)00180-1MaRDI QIDQ5943249zbMATH OpenOpenAlexFDO

Authors C. F. Sanz-Navarro, Roger Smith

Publication date 14 July 2002

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(01)00180-1

zbMATH Keywords

bias potentialH-MD simulationinteratomic potentiallowest eigenvalue of the Hessian matrix

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)

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