Ab initio molecular dynamics: Theory and Implementation

By D. Marx. 2000

420 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/50ce785b85bb829ad5977ba5a5e03bff53508b03

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Citations in the corpus

First-principles simulation: ideas, illustrations and the CASTEP code (2002, methodology): “The arguments about which is better are still going on [6,8], but the truth is that either can possess the advantage depending on the system under study and the kind of calculation, and both are vastly more efﬁcient than diagonalization of a huge matrix of plane-wave coefﬁcients.”
VAMPnets for deep learning of molecular kinetics (2017, background): “The rapid advances in computing power and simulation technologies for molecular dynamics (MD) of biomolecules and ﬂuids [1–4], and ab initio MD of small molecules and materials [5, 6], allow the generation of extensive simulation data of complex molecular systems.”
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (2010, methodology): “Plane wave DFT implementation can greatly benefit from parallelization, and several strategies have been developed [73–76,72].”
Structural models of bioactive glasses from molecular dynamics simulations (2009, methodology): “…ionic forces are calculated using quantum mechanics methods: this parameter-free, first-principles approach clearly represents the best possible way to include polarization and other electronic effects in the MD model, and has a much wider applicability than classical MD (Marx & Hütter 2000).”
Molecular and Mesoscale Simulation Methods for Polymer Materials (2002, methodology): “Car-Parrinello method (83), the class of so-called ab initio methods has undergone an explosive development (5).”