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Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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TL;DR: In this article, the authors studied the zero and finite-temperature properties of a system of harmonically trapped one-dimensional spin1 2 fermions with short-range interactions and found that the Thomas-Fermi approximation fails to capture small Friedel-like spin and density oscillations.
Abstract: Using exact continuous quantum Monte Carlo techniques, we study the zero- and finite-temperature properties of a system of harmonically trapped one-dimensional spin1 2 fermions with short-range interactions. Motivated by experimental searches for modulated Fulde-Ferrel-Larkin-Ovchinikov states, we systematically examine the impact of a spin imbalance on the density profiles. We quantify the accuracy of the Thomas-Fermi approximation, finding that for sufficiently large particle numbers N100 it quantitatively reproduces most features of the exact density profile. The Thomas-Fermi approximation fails to capture small Friedel-like spin and density oscillations and overestimates the size of the fully paired region in the outer shell of the trap. Based on our results, we suggest a range of experimentally tunable parameters to maximize the visibility of the double-shell structure of the system and the Fulde-Ferrel-Larkin-Ovchinikov state in the one-dimensional harmonic trap. Furthermore, we analyze the fingerprints of the attractive contact interactions in the features of the momentum and pair momentum distributions.
75 citations
75 citations
TL;DR: In this article, Monte Carlo simulations for correlation functions in various solid-on-solid models, some of which are equivalent to the $F$ model, the two-dimensional Coulomb gas, and the planar model are performed.
Abstract: We have performed Monte Carlo simulations for correlation functions in various solid-on-solid models, some of which are equivalent to the $F$ model, the two-dimensional Coulomb gas, and the planar model. Our results for the $F$ model can be quantitatively represented using the theory of Kosterlitz and Thouless. We use this theory to help determine the transition temperatures in other systems.
75 citations
TL;DR: A Monte Carlo method built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by "switching" one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant is presented.
Abstract: We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by ``switching'' one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant. The sampling of the displacement configurations is biased, multicanonically, to favor paths leading to gateway arrangements for which the Monte Carlo switch to the candidate configuration will be accepted. The configurations of both structures can then be efficiently sampled in a single process, and the difference between their free energies evaluated from their measured probabilities. We explore and exploit the method in the context of extensive studies of systems of hard spheres. We show that the efficiency of the method is controlled by the extent to which the switch conserves correlated microstructure. We also show how, microscopically, the procedure works: the system finds gateway arrangements which fulfill the sampling bias intelligently. We establish, with high precision, the differences between the free energies of the two close packed structures (fcc and hcp) in both the constant density and the constant pressure ensembles.
75 citations
75 citations