caa a22 4500 445366443 CHVBK 20180317142932.0 cr unu---uuuuu 170323e20111201xx s 000 0 eng 10.1007/s10909-011-0398-1 doi (NATIONALLICENCE)springer-10.1007/s10909-011-0398-1 A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom [Elektronische Daten] [B. Abolins, R. Zillich, K. Whaley] We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order-disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole-dipole interaction. Springer Science+Business Media, LLC, 2011 Dipolar molecules nationallicence Monte Carlo nationallicence Abolins B. Department of Chemistry, University of California, 94703, Berkeley, CA, USA aut Zillich R. Institute for Theoretical Physics, Johannes Kepler Universität Linz, Altenbergerstraße 69, 4040, Linz, Austria aut Whaley K. Department of Chemistry, University of California, 94703, Berkeley, CA, USA aut Journal of Low Temperature Physics Springer US; http://www.springer-ny.com 165/5-6(2011-12-01), 249-260 0022-2291 165:5-6<249 2011 165 10909 https://doi.org/10.1007/s10909-011-0398-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10909-011-0398-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Abolins B. Department of Chemistry, University of California, 94703, Berkeley, CA, USA aut NATIONALLICENCE 700 1- Zillich R. Institute for Theoretical Physics, Johannes Kepler Universität Linz, Altenbergerstraße 69, 4040, Linz, Austria aut NATIONALLICENCE 700 1- Whaley K. Department of Chemistry, University of California, 94703, Berkeley, CA, USA aut NATIONALLICENCE 773 0- Journal of Low Temperature Physics Springer US; http://www.springer-ny.com 165/5-6(2011-12-01), 249-260 0022-2291 165:5-6<249 2011 165 10909 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer