Modified Ehrenfest formalism: A new approach for large scale ab-initio molecular dynamics
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منابع مشابه
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics.
We present in detail the recently derived ab initio molecular dynamics (AIMD) formalism [Alonso et al. Phys. Rev. Lett. 2008, 101, 096403], which due to its numerical properties, is ideal for simulating the dynamics of systems containing thousands of atoms. A major drawback of traditional AIMD methods is the necessity to enforce the orthogonalization of the wave functions, which can become the ...
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