Search results for "Diffusion Monte Carlo"
showing 10 items of 21 documents
Structure of metastable 2D liquid helium
2007
We present diffusion Monte Carlo (DMC) results on a novel, superfluid phase in two-dimensional 4He at densities higher than 0.065 A-2, which is very close to the freezing density. The new phase has anisotropic, hexatic orbital order, but the single-particle density remains constant. By increasing density the hexatic superfluid forms a metastable state, which lies above the crystal ground state in energy. This implies that the liquid-solid phase transition takes place in two stages: a second-order phase transition from the isotropic superfluid to the hexatic superfluid, followed by a first-order transition that localizes atoms into the triangular crystal order.
Monte Carlo study of surface critical behavior in the XY model.
1989
We have used Monte Carlo simulations to study the behavior of $L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}D$ slabs containing classical spins which interact via nearest-neighbor $\mathrm{XY}$ coupling. The coupling constant ${J}_{S}$ for spins in the surface layer is fixed at $0.5J$. Finite-size scaling is used to analyze data for $D=59$ and to extract estimates for the surface critical exponents. We find that ${\ensuremath{\beta}}_{1}$ is in good agreement with theoretical predictions.
Magic numbers, excitation levels, and other properties of small neutral 4He clusters (Nor = 50).
2006
The ground-state energies and the radial and pair distribution functions of neutral 4He clusters are systematically calculated by the diffusion Monte Carlo method in steps of one 4He atom from 3 to 50 atoms. In addition the chemical potential and the low-lying excitation levels of each cluster are determined with high precision. These calculations reveal that the "magic numbers" observed in experimental 4He cluster size distributions, measured for free jet gas expansions by nondestructive matter-wave diffraction, are not caused by enhanced stabilities. Instead they are explained in terms of an enhanced growth due to sharp peaks in the equilibrium concentrations in the early part of the expa…
Path integral Monte Carlo study of the internal quantum state dynamics of a generic model fluid
1996
We study the quantum dynamics of a generic model fluid with internal quantum states and classical translational degrees of freedom in two spatial dimensions. The path integral Monte Carlo data for the imaginary time correlation functions are presented and analyzed by the maximum entropy method. A comparison of the frequency distribution with those of a mean field approximation and virial expansion shows good agreement at high and low densities, respectively. \textcopyright{} 1996 The American Physical Society.
Microscopic calculations of the hipernucleus λ5He
1993
Ground state results for the hypernucleus λ5He are reported. They have been calculated with a variatonal Jastrow-like trial wave function and also within the Diffusion Monte Carlo method. Simple central potential have been used to describe NN and λN interactions. The validity of the rigid core approximation is discussed. Guardiola Barcena, Rafael, Rafael.Guardiola@ific.uv.es Navarro Salas, Jose, Jose.Navarro@ific.uv.es
Mg impurity in helium droplets.
2011
Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure 4He clusters, our results confirm those of M. Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure 3He clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p 1P_1 <-- 3s2 1S_0 transition.
On the adoption of the Monte Carlo method to solve one-dimensional steady state thermal diffusion problems for non-uniform solids
2013
Abstract The present paper is focussed on the investigation of the potential adoption of the Monte Carlo method to solve one-dimensional, steady state, thermal diffusion problems for continuous solids characterised by an isotropic, space-dependent conductivity tensor and subjected to non-uniform heat power deposition. To this purpose the steady state form of Fourier’s heat diffusion equation relevant to a continuous, heterogeneous and isotropic solid, undergoing a space-dependent heat power density has been solved in a closed analytical form for the general case of Cauchy’s boundary conditions. The thermal field obtained has been, then, put in a peculiar functional form, indicating that it …
Excitation spectra of aHe3impurity onHe4clusters
2004
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single $^{3}\mathrm{He}$ atom bound to a cluster with $N$ $^{4}\mathrm{He}$ atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits to the mixed clusters with a large number of $^{3}\mathrm{He}$ atoms. The resulting ordering looks like the rotational spectrum of a diatomic molecule, being classified only by the angular momentum of the level, although vibrational-like excitations appear at higher energies for sufficiently large $N$.
Excitation levels and magic numbers of small parahydrogen clusters (N⩽40)
2008
The excitation energies of parahydrogen clusters have been systematically calculated by the diffusion Monte Carlo technique in steps of one molecule from 3 to 40 molecules. These clusters possess a very rich spectra, with angular momentum excitations arriving up to L=13 for the heavier ones. No regular pattern can be guessed in terms of the angular momenta and the size of the cluster. Clusters with N=13 and 36 are characterized by a peak in the chemical potential and a large energy gap of the first excited level, which indicate the magical character of these clusters. From the calculated excitation energies the partition function has been obtained, thus allowing for an estimate of thermal e…
Rotational Motion of Linear Molecules in Three Dimensions. A Path-Integral Monte Carlo Approach
1994
Abstract A path-integral Monte Carlo (PIMC) simulation method for the rotational motion of linear molecules in three dimensions is presented. The technique is applied to an H2 impurity in a static crystal-field. The resulting orientational distributions from quantum and classical simulations are obtained and discussed. The algorithm suffers from the “sign problem” of quantum simulations. However, as can be seen by comparing the low temperature simulation result to the variational solution of the Schrodinger equation, the PIMC method captures the quantum fluctuations.