arXiv subjects

J. Boronat

Publications and source records attributed to J. Boronat.

At least 91 records · Page 5Linked to original sources

arXiv2009

High-order Time Expansion Path Integral Ground State

The feasibility of path integral Monte Carlo ground state calculations with very few beads using a high-order short-time Green's function expansion is discussed. An explicit expression of the evolution operator which provides dramatic enhancements in the quality of ground-state wave-functions is examined. The efficiency of the method makes possible to remove the trial wave function and thus obtain completely model-independent results still with a very small number of beads. If a single iteration of the method is used to improve a given model wave function, the result is invariably a shadow-type wave function, whose precise content is provided by the high-order algorithm employed.

cond-mat.other↗

arXiv2009

Quantum Fluids in Nanotubes: a Quantum Monte Carlo Approach

We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the different adsorption sites that a bundle offer are accurately studied and compared in some cases with strictly one-dimensional geometries. The study is performed quite extensively for $^4$He and restricted to the inner part of a single nanotube for H$_2$ and D$_2$. From a theoretical point of view, nanotubes open the real possibility of a quasi-one-dimensional confinement where to study quantum fluids in extremely reduced dimensionality. The results obtained show that in the narrowest configurations the system is nearly one-dimensional reinforcing the interest on the physics of one-dimensional quantum fluids. Experimental confirmation of the theoretical results obtained is still not in a satisfactory situation due to the difficulties on extracting from the data the dominant adsorption sites.

cond-mat.mtrl-sci↗

arXiv2009

Two-dimensional weakly interacting Bose gas: equation of state

The equation of state of a weakly interacting two-dimensional Bose gas is studied at zero temperature by means of quantum Monte Carlo methods. Going down to as low densities as na^2 ~ 10^{-100} permits us for the first time to obtain agreement on beyond mean-field level between predictions of perturbative methods and direct many-body numerical simulation, thus providing an answer to the fundamental question of the equation of state of a two-dimensional dilute Bose gas in the universal regime (i.e. entirely described by the gas parameter na^2). We also show that the measure of the frequency of a breathing collective oscillation in a trap at very low densities can be used to test the universal equation of state of a two-dimensional Bose gas.

quant-ph↗

arXiv2009

High order Chin actions in path integral Monte Carlo

High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrarily to the Takahashi-Imada action, which is accurate to fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth and sixth order error coefficients are finely tunable. By optimizing two free parameters entering in the new action we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced, and the efficiency improvement with respect to the primitive approximation is approximately a factor of ten. The Chin action is tested in a one-dimensional harmonic oscillator, a H$_2$ drop, and bulk liquid $^4$He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid $^4$He.

cond-mat.other↗

arXiv2009

Ground state of low dimensional dipolar gases: linear and zigzag chains

We study the ground state phase diagram of ultracold dipolar gases in highly anisotropic traps. Starting from a one-dimensional geometry, by ramping down the transverse confinement along one direction, the gas reaches various planar distributions of dipoles. At large linear densities, when the dipolar gas exhibits a crystal-like phase, critical values of the transverse frequency exist below which the configuration exhibits novel transverse patterns. These critical values are found by means of a classical theory, and are in full agreement with classical Monte Carlo simulations. The study of the quantum system is performed numerically with Monte Carlo techniques and shows that the quantum fluctuations smoothen the transition and make it completely disappear in a gas phase. These predictions could be experimentally tested and would allow one to reveal the effect of zero-point motion on self-organized mesoscopic structures of matter waves, such as the transverse pattern of the zigzag chain.

cond-mat.other↗

arXiv2009

4He on a single graphene sheet

The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with respect to graphite the binding energy of $^4$He atoms to graphene is approximately 13.4 K/He atom smaller. Our results indicate that the phase diagram is qualitatively similar to that of helium on top of graphite. A two-dimensional liquid film on graphene is predicted to be metastable with respect to the commensurate solid but the difference in energy between both phases is very small, opening the possibility of such a liquid film to be experimentally observed.

cond-mat.other↗

arXiv2008

Two-dimensional molecular para-hydrogen and ortho-deuterium at zero temperature

We study molecular para-hydrogen (p-${\rm H_{2}}$) and ortho-deuterium (o-${\rm D_{2}}$) in two dimensions and in the limit of zero temperature by means of the diffusion Monte Carlo method. We report energetic and structural properties of both systems like the total and kinetic energy per particle, radial pair distribution function, and Lindemann's ratio in the low pressure regime. By comparing the total energy per particle as a function of the density in liquid and solid p-${\rm H_{2}}$, we show that molecular para-hydrogen, and also ortho-deuterium, remain solid at zero temperature. Interestingly, we assess the quality of three different symmetrized trial wave functions, based on the Nosanow-Jastrow model, in the p-${\rm H_{2}}$ solid film at the variational level. In particular, we analyze a new type of symmetrized trial wave function which has been used very recently to describe solid $^{4}$He and found that also characterizes hydrogen satisfactorily. With this wave function, we show that the one-body density matrix $\varrho_{1} (r)$ of solid p-${\rm H_{2}}$ possesses off-diagonal long range order, with a condensate fraction that increases sizably in the negative pressure regime.

cond-mat.other↗

arXiv2008

Bose-Einstein Quantum Statistics and the Ground State of Solid 4He

The ground state of solid $^4$He is studied using the diffusion Monte Carlo method and a new trial wave function able to describe the supersolid. The new wave function is symmetric under the exchange of particles and reproduces the experimental equation of state. Results for the one-body density matrix show the existence of off-diagonal long-range order with a very small condensate fraction $\sim 10^{-4}$. The superfluid density of the commensurate system is below our resolution threshold, $ρ_s/ρ< 10^{-5}$. With a 1% concentration of vacancies the superfluid density is manifestly larger, $ρ_s/ρ=3.2(1) \cdot 10^{-3}$.

cond-mat.other↗

arXiv2008

Atomic kinetic energy, momentum distribution and structure of solid neon at zero-temperature

We report on the calculation of the ground-state atomic kinetic energy, $E_{k}$, and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann's ratio and atomic density profile around the positions of the perfect crystalline lattice. Our value for $E_{k}$ at the equilibrium density is $41.51(6)$ K, which agrees perfectly with the recent prediction made by Timms {\it et al.}, $41(2)$ K, based on their deep-inelastic neutron scattering experiments carried out over the temperature range $4 - 20$ K, and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid $^4$He in terms of the Debye model, in order to size the relevance of anharmonic effects in Ne.

cond-mat.other↗

arXiv2007

Effects of strong correlations for 2D Bose-Einstein condensed dipolar excitons

By doing quantum Monte Carlo ab initio simulations we show that dipolar excitons, which are now under experimental study, actually are strongly correlated systems. Strong correlations manifest in significant deviations of excitation spectra from the Bogoliubov one, large Bose condensate depletion, short-range order in the pair correlation function, and peak(s) in the structure factor.

cond-mat.str-el↗

arXiv2007

Off-diagonal Ground State Properties of a 1D Gas of Fermi Hard Rods

A variational Monte Carlo calculation of the one-body density matrix and momentum distribution of a system of Fermi hard rods (HR) is presented and compared with the same quantities for its bosonic counterpart. The calculation is exact within statistical errors since we sample the exact ground state wave function, whose analytical expression is known. The numerical results are in good agreement with known asymptotic expansions valid for Luttinger liquids. We find that the difference between the absolute value of the bosonic and fermionic density matrices becomes marginally small as the density increases. In this same regime, the corresponding momentum distributions merge into a common profile that is independent of the statistics. Non-analytical contributions to the one--body density matrix are also discussed and found to be less relevant with increasing density.

cond-mat.stat-mech↗

arXiv2007

Quantum Monte Carlo study of small pure and mixed spin-polarized tritium clusters

We have investigated the stability limits of small spin-polarized clusters consisting of up to ten spin-polarized tritium T$\downarrow$ atoms and the mixtures of T$\downarrow$ with spin-polarized deuterium D$\downarrow$ and hydrogen H$\downarrow$ atoms. All of our calculations have been performed using the variational and diffusion Monte Carlo methods. For clusters with D$\downarrow$ atoms, the released node procedure is used in cases where the wave function has nodes. In addition to the energy, we have also calculated the structure of small clusters using unbiased estimators. Results obtained for pure T$\downarrow$ clusters are in good accordance with previous calculations, confirming that the trimer is the smallest spin-polarized tritium cluster. Our results show that mixed T$\downarrow$-H$\downarrow$ clusters having up to ten atoms are unstable and that it takes at least three tritium atoms to bind one, two or three D$\downarrow$ atoms. Among all the considered clusters, we have found no other Borromean states except the ground state of the T$\downarrow$ trimer.

cond-mat.other↗

arXiv2007

Zero-temperature equation of state of solid 4He at low and high pressures

We study the zero-temperature equation of state (EOS) of solid 4He in the hexagonal closed packet (hcp) phase over the 0-57 GPa pressure range by means of the Diffusion Monte Carlo (DMC) method and the semi-empirical Aziz pair potential HFD-B(HE). In the low pressure regime (P ~ 0-1 GPa) we assess excellent agreement with experiments and we give an accurate description of the atomic kinetic energy, Lindemann ratio and Debye temperature over a wide range of molar volumes (22-6 cm^{3}/mol). However, on moving to higher pressures our calculated P-V curve presents an increasingly steeper slope which ultimately provides differences within ~40 % with respect to measurements. In order to account for many-body interactions arising in the crystal with compression which are not reproduced by our model, we perform additional electronic density-functional theory (DFT) calculations for correcting the computed DMC energies in a perturbative way. We explore both generalized gradient and local density approximations (GGA and LDA, respectively) for the electronic exchange-correlation potential. By proceeding in this manner, we show that discrepancies with respect to high pressure data are reduced to 5-10 % with few computational extra cost. Further comparison between our calculated EOSs and ab initio curves deduced for the perfect crystal and corrected for the zero-point motion of the atoms enforces the reliability of our approach.

cond-mat.other↗

arXiv2007

4He adsorbed inside (10,10) single walled carbon nanotubes

Diffusion Monte Carlo calculations on the adsorption of $^4$He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating a low density liquid phase in which all $^4$He atoms are adsorbed close to the tube wall and a high density arrangement characterized by two helium concentric layers. The energy correction due to the presence of neighboring tubes in a bundle has also been calculated, finding it negligible in the density range considered.

cond-mat.mtrl-sci↗

arXiv2007

Ground state properties of a homogeneous 2D system of Bosons with dipolar interactions

The ground-state phase properties of a two-dimensional Bose system with dipole-dipole interactions is studied by means of quantum Monte Carlo techniques. Limitations of mean-field theory in a two-dimensional geometry are discussed. A quantum phase transition from gas to solid is found. Crystal is tested for existence of a supersolid in the vicinity of the phase transition. Existence of mesoscopic analogue of the off-diagonal long-range order is shown in the one-body density matrix in a finite-size crystal. Non-zero superfluid fraction is found in a finite-size crystal, the signal being dramatically increased in presence of vacancies.

cond-mat.other↗

arXiv2007

Quantized vortices in $^{\bf 4}$He droplets: a quantum Monte Carlo study

We present a diffusion Monte Carlo study of a vortex line excitation attached to the center of a $^4$He droplet at zero temperature. The vortex energy is estimated for droplets of increasing number of atoms, from N=70 up to 300 showing a monotonous increase with $N$. The evolution of the core radius and its associated energy, the core energy, is also studied as a function of $N$. The core radius is $\sim 1$ Åin the center and increases when approaching the droplet surface; the core energy per unit volume stabilizes at a value 2.8 K$σ^{-3}$ ($σ=2.556$ Å) for $N \ge 200$.

cond-mat.other↗

arXiv2007

Ground-State Properties of a One-Dimensional System of Hard Rods

A quantum Monte Carlo simulation of a system of hard rods in one dimension is presented and discussed. The calculation is exact since the analytical form of the wavefunction is known, and is in excellent agreement with predictions obtained from asymptotic expansions valid at large distances. The analysis of the static structure factor and the pair distribution function indicates that a solid-like and a gas-like phases exist at high and low densities, respectively. The one-body density matrix decays following a power-law at large distances and produces a divergence in the low density momentum distribution at k=0 which can be identified as a quasi-condensate.

cond-mat.other↗

arXiv2007

Quantum phase transition in a two-dimensional system of dipoles

The ground-state phase diagram of a two-dimensional Bose system with dipole-dipole interactions is studied by means of quantum Monte Carlo technique. Our calculation predicts a quantum phase transition from gas to solid phase when the density increases. In the gas phase the condensate fraction is calculated as a function of the density. Using Feynman approximation, the collective excitation branch is studied and appearance of a roton minimum is observed. Results of the static structure factor at both sides of the gas-solid phase are also presented. The Lindeman ratio at the transition point comes to be $γ= 0.230(6)$. The condensate fraction in the gas phase is estimated as a function of the density.

cond-mat.supr-con↗