Definition
The Car–Parrinello molecular dynamics (CPMD) is an extension of the Lagrangian formalism of classical molecular dynamics in which the model potential describing the interaction among atoms is replaced by the total energy functional of the system as provided by the Density Functional Theory (DFT). The electronic wavefunctions are explicitly introduced as new dynamical variables. The simultaneous Euler-Lagrange equations of motion for both sets of dynamical variables, atomic coordinates and electronic wavefunctions, avoid the explicit minimization of the DFT total energy at each step of the dynamics. Instead, they introduce a fictitious dynamics of the wavefunctions representing an adiabatic updating on-the-fly of the electronic structure along the atomic dynamics.
Introduction
The main target in atomic-scale simulations is to reproduce in a realistic way physical and...
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Boero, M., Oshiyama, A. (2016). Car–Parrinello Molecular Dynamics. In: Bhushan, B. (eds) Encyclopedia of Nanotechnology. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-9780-1_100946
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DOI: https://doi.org/10.1007/978-94-017-9780-1_100946
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