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Hellmann-Feynman theorem and the definition of forces in quantum time-dependent and transport problems

2000; American Physical Society; Volume: 61; Issue: 23 Linguagem: Inglês

10.1103/physrevb.61.16207

1095-3795

Massimiliano Di Ventra, Sokrates T. Pantelides,

Surface and Thin Film Phenomena

The conventional Hellmann-Feynman theorem for the definition of forces on nuclei is not directly applicable to quantum time-dependent and transport problems. We present a rigorous derivation of a general Hellmann-Feynman-like theorem that applies to all quantum mechanical systems and reduces to well-known results for ground-state problems. It provides a rigorous definition of forces in time-dependent and transport problems. Explicit forms of Pulay-like forces are derived and the conditions for them to be zero are identified. A practical scheme for ab initio calculations of current-induced forces is described and the study of the transfer of a Si atom between two electrodes is presented as an example.