Treatment of quantum zero-point energy constraint in simulations of molecular dynamics

DOI10.1108/02644401111131911MaRDI QIDQ5406795zbMATH OpenOpenAlexFDO

Authors Shigeru Tada

Publication date 4 April 2014

Published in Engineering Computations (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1108/02644401111131911

zbMATH Keywords

dynamicsenergymechanicssimulation

Mathematics Subject Classification ID

Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)

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Cited in

(2)

• Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories
• Zero point energy of the Pullen-Edmonds Hamiltonian

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