Force calculations in the density functional formalism
作者： J. Harris , R. O. Jones , J. E. Müller
DOI: 10.1063/1.442546
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摘要: A force formula for an arbitrary system of electrons and nuclei is derived within the frozen core approximation to density functional scheme. The has important computational advantage over a direct application Hellmann–Feynman theorem in requiring only stationarity modified energy with respect valence charge density. usefulness method illustrated by its light dimers.
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