Search results for "Diffusion Monte Carlo"
showing 10 items of 21 documents
HOW MONTE CARLO SIMULATIONS CAN CLARIFY COMPLEX PROBLEMS IN STATISTICAL PHYSICS
2001
Statistical mechanics of condensed matter systems in physics (fluids and solids) derives macroscopic equilibrium properties of these systems as averages computed from a Hamiltonian that describes the atomistic interactions in the system. While analytic methods for most problems involve uncontrolled approximations, Monte Carlo simulations allow numerically exact treatments, apart from statistical errors and from the systematic problem that finite systems are treated rather than the thermodynamic limit. However, this problem can be overcome by finite size scaling methods, and thus Monte Carlo methods have become a very powerful tool to study even complex phase transitions. Examples given wil…
Stability chart of small mixed4He−3Heclusters
2003
A stability chart of mixed ${}^{4}\mathrm{He}$ and ${}^{3}\mathrm{He}$ clusters has been obtained by means of the diffusion Monte Carlo method, using both the Aziz HFD-B and the Tang-Toennies-Yiu atom-atom interaction. The investigated clusters contain up to eight ${}^{4}\mathrm{He}$ atoms and up to 20 ${}^{3}\mathrm{He}$ atoms. One single ${}^{4}\mathrm{He}$ binds 20 ${}^{3}\mathrm{He}$ atoms, and two ${}^{4}\mathrm{He}$ bind 1, 2, 8, and more than 14 ${}^{3}\mathrm{He}$ atoms. All clusters with three or more ${}^{4}\mathrm{He}$ atoms are bound, although the combinations ${}^{4}{\mathrm{He}}_{3}^{3}{\mathrm{He}}_{9,10,11}$ and ${}^{4}{\mathrm{He}}_{4}^{3}{\mathrm{He}}_{9}$ are metastable. …
Minimal mass size of a stable He-3 cluster
2005
The minimal number of 3He atoms required to form a bound cluster has been estimated by means of a Diffusion Monte Carlo procedure within the fixed-node approximation. Several importance sampling wave functions have been employed in order to consider different shell-model configurations. The resulting upper bound for the minimal number is 32 atoms.
Monte Carlo studies of adsorbed monolayers: Lattice-gas models with translational degrees of freedom
1998
Standard lattice-gas models for the description of the phase behavior of adsorbed monolayers are generalized to ``elastic lattice gases'' which allow for translational degrees of freedom of the adsorbate atoms but have the substrate lattice structure built into the adsorbate-adsorbate interaction. For such models, we derive a simple and efficient grand-canonical Monte Carlo algorithm, which treats the occupied and empty sites in precisely the same way. Using this method, we calculate the phase diagram of a simple model for the adsorption of hydrogen on palladium (100); this model includes only pairwise interactions and exhibits an ordered $c(2\ifmmode\times\else\texttimes\fi{}2)$ structure.…
A diffusion Monte Carlo study of small para-Hydrogen clusters
2007
Abstract An improved Monte Carlo diffusion model is used to calculate the ground state energies and chemical potentials of parahydrogen clusters of three to forty molecules, using two different p-H2-p-H2 interactions. The improvement is due to three-body correlations in the importance sampling, to the time step adjustment and to a better estimation of statistical errors. In contrast to path-integral Monte Carlo results, this method predicts no magic clusters other than that with thirteen molecules.
High-quality variational wave functions for small4Heclusters
1999
We report a variational calculation of ground state energies and radii of ${}^{4}{\mathrm{He}}_{N}$ droplets $(3l~Nl~40),$ using the Aziz HFD-B (HE) atom-atom interaction. The trial wave function has a simple structure, combining two- and three-body correlation functions coming from a translationally invariant configuration-interaction description, and Jastrow-type short-range correlations. The calculated ground state energies differ by around 2% from the diffusion Monte Carlo results.
Diffraction of neutral helium clusters: evidence for "magic numbers".
2004
The size distributions of neutral 4He clusters in cryogenic jet beams, analyzed by diffraction from a 100 nm period transmission grating, reveal magic numbers at N=10-11, 14, 22, 26-27, and 44 atoms. Whereas magic numbers in nuclei and clusters are attributed to enhanced stabilities, this is not expected for quantum fluid He clusters on the basis of numerous calculations. These magic numbers occur at threshold sizes for which the quantized excitations calculated with the diffusion Monte Carlo method are stabilized, thereby providing the first experimental confirmation for the energy levels of 4He clusters.
On the Lindemann criterion for quantum clusters at very low temperature.
2011
The Lindemann criterion to discern the solid-like or liquid-like nature of a quantum cluster at T = 0 is discussed. A critical analysis of current Lindemann parameters is presented and a new parameter is proposed that is appropriate to study quantum clusters made of identical particles. A simple model wave function is introduced to fix the range of variation of these parameters. The model presents two extreme limits that correspond to either a liquid-like or a solid-like system; besides, it fulfills the Bose symmetry and also permits evaluations without symmetrization. Variational and diffusion Monte Carlo calculations are also performed for clusters of spinless bosons interacting through L…
STABILITY AND SPECTRA OF SMALL 3He-4He CLUSTERS
2005
Diffusion Monte Carlo calculations have been systematically performed to analyze the stability of small mixed 3 He -4 He clusters, as well as their excitation spectra. The picture that emerges is that of systems with strong shell effects whose binding and excitation energies are essentially determined by the monopole properties of an effective Hamiltonian.
Density functional study of two-dimensionalHe4clusters
2005
Binding energies and density profiles of two-dimensional systems of liquid He-4 with different geometries are studied by means of a zero-range density functional adjusted to reproduce the line tension obtained in a previous diffusion Monte Carlo calculation (lambda_{DMC}=0.121 K/A). It is shown that this density functional provides accurate results for the binding energy of large clusters with a reasonable computational effort.