Abstract
A path-integral molecular dynamics technique for strongly interacting atoms using ab initio potentials derived from density functional theory is implemented. This allows the efficient inclusion of nuclear quantum dispersion in ab initio simulations at finite temperatures. We present an application to the quantum cluster H +5 .
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References
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Parameters: box size: 20 a.u., plane wave cutoff: 25 Ry, pseudopotential: exchange gradient-corrected [13] Car type (Giannozzi, P.: priv. comm.). Tests: (i) H2 bond length and harmonic frequency from Morse fit are 1.41(1.401) a.u. and 4430(4401) cm−1, experimental data in brackets; (ii) H +3 bond length is 1.66 a.u. (cf. 1.65000 a.u. from a benchmark study of Röhse, R., Kutzelnigg, W., Jaquet, R., Klopper, W.: subm. to J. Chem. Phys.); (iii) H2 ground-state nuclear density agreed with the one from the Morse wave functions,P: 32. H +5 quantum simulations:M *H : 4M H, time step: 20 a.u., μ: 3000 a.u. All calculations were performed without imposing periocic boundary conditions (Fois, E.S., Hutter, J.: to be published).Analyzed lengths of the quantum and classic runs were 6850 and 20 000 MD steps, respectively
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