Ab initio molecular dynamics: Theory and Implementation
Ab initio molecular dynamics: Theory and Implementation
Ab initio molecular dynamics: Theory and Implementation
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<strong>and</strong> electrons r = {r i } can be written as a path integral∮ ′ ∮ ′Z = DR Dr exp[− 1 ∫ β¡dτ L E({Ṙ I (τ)}, {R I (τ)}; {ṙ i (τ)}, {r i (τ)}) ] (309)where0L E = T(Ṙ) + V (R) + T(ṙ) + V (r) + V (R,r)= ∑ ( ) 212 M dRII + ∑ e 2 Z I Z Jdτ |R I − R J |II