arXiv subjects

J. Casulleras

Publications and source records attributed to J. Casulleras.

At least 19 recordsLinked to original sources

arXiv2013

Quantum Monte Carlo study of spin-polarized deuterium

The ground state properties of spin-polarized deuterium (D$\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\downarrow$ species have been investigated (D$\downarrow_1$, D$\downarrow_2$, D$\downarrow_3$), corresponding respectively to one, two and three equally occupied nuclear spin states. Influence of the backflow correlations on the ground state energy of the systems is explored. The equilibrium densities for D$\downarrow_2$ and D$\downarrow_3$ liquids are obtained and compared with ones obtained in previous approximate prediction. The density and the pressure at which the gas-liquid phase transition occurs at $T$=0 is obtained for D$\downarrow_1$.

cond-mat.quant-gas↗

arXiv2011

Ground-state properties and superfluidity of two- and quasi two-dimensional solid 4He

In a recent study we have reported a new type of trial wave function symmetric under the exchange of particles and which is able to describe a supersolid phase. In this work, we use the diffusion Monte Carlo method and this model wave function to study the properties of solid 4He in two- and quasi two-dimensional geometries. In the purely two-dimensional case, we obtain results for the total ground-state energy and freezing and melting densities which are in good agreement with previous exact Monte Carlo calculations performed with a slightly different interatomic potential model. We calculate the value of the zero-temperature superfluid fraction ρ_{s} / ρof 2D solid 4He and find that it is negligible in all the considered cases, similarly to what is obtained in the perfect (free of defects) three-dimensional crystal using the same computational approach. Interestingly, by allowing the atoms to move locally in the perpendicular direction to the plane where they are confined to zero-point oscillations (quasi two-dimensional crystal) we observe the emergence of a finite superfluid density that coexists with the periodicity of the system.

cond-mat.other↗

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

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↗

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↗

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

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 Monte Carlo simulation of spin-polarized H

The ground-state properties of spin polarized hydrogen H$\downarrow$ are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H$\downarrow$-H$\downarrow$ interatomic potential we have studied its gas phase, from the very dilute regime until densities above its freezing point. At very small densities, the equation of state of the gas is very well described in terms of the gas parameter $ρa^3$, with $a$ the s-wave scattering length. The solid phase has also been studied up to high pressures. The gas-solid phase transition occurs at a pressure of 173 bar, a much higher value than suggested by previous approximate descriptions.

cond-mat.other↗

arXiv2006

Weakly interacting two-dimensional system of dipoles: limitations of mean-field theory

We consider a homogeneous 2D Bose gas with repulsive dipole-dipole interactions. The ground-state equation of state, calculated using the Diffusion Monte Carlo method, shows quantitative differences with predictions of commonly used Gross-Pitaevskii mean-field theory. The static structure factor, pair distribution function and condensate fraction are calculated in a wide range of the gas parameter. Differences with mean-field theory are reflected in the frequency of the lowest ``breathing'' mode for harmonically trapped systems.

cond-mat.stat-mech↗

arXiv2006

Equation of state of an interacting Bose gas at finite temperature: a Path Integral Monte Carlo study

By using exact Path Integral Monte Carlo methods we calculate the equation of state of an interacting Bose gas as a function of temperature both below and above the superfluid transition. The universal character of the equation of state for dilute systems and low temperatures is investigated by modeling the interatomic interactions using different repulsive potentials corresponding to the same s-wave scattering length. The results obtained for the energy and the pressure are compared to the virial expansion for temperatures larger than the critical temperature. At very low temperatures we find agreement with the ground-state energy calculated using the diffusion Monte Carlo method.

cond-mat.other↗

arXiv2006

Ground-state energy and stability limit of small 3He drops

Small and stable drops of 3He atoms can only exist above a minimum number of particles, due to the combination of the 3He atom Fermi statistics and its light mass. An accurate estimation of this minimum number using microscopic theory has been difficult due to the inhomogeneous and fermionic nature of these systems. We present a diffusion Monte Carlo calculation of 3He drops with sizes near the minimum in order to determine the stability threshold. The results show that the minimum self-bound drop is formed by N=30 atoms with preferred orbitals for open shells corresponding to maximum value of the spin.

cond-mat.other↗

arXiv2005

Momentum distribution and condensate fraction of a Fermi gas in the BCS-BEC crossover

By using the diffusion Monte Carlo method we calculate the one- and two-body density matrix of an interacting Fermi gas at T=0 in the BCS-BEC crossover. Results for the momentum distribution of the atoms, as obtained from the Fourier transform of the one-body density matrix, are reported as a function of the interaction strength. Off-diagonal long-range order in the system is investigated through the asymptotic behavior of the two-body density matrix. The condensate fraction of fermionic pairs is calculated in the unitary limit and on both sides of the BCS-BEC crossover.

cond-mat.other↗

arXiv2005

Quantum Monte Carlo simulation of overpressurized liquid 4He

A diffusion Monte Carlo simulation of superfluid $^4$He at zero temperature and pressures up to 275 bar is presented. Increasing the pressure beyond freezing ($\sim$ 25 bar), the liquid enters the overpressurized phase in a metastable state. In this regime, we report results of the equation of state and the pressure dependence of the static structure factor, the condensate fraction, and the excited-state energy corresponding to the roton. Along this large pressure range, both the condensate fraction and the roton energy decrease but do not become zero. The roton energies obtained are compared with recent experimental data in the overpressurized regime.

cond-mat.other↗

arXiv2005

The free surface of superfluid 4He at zero temperature

The structure and energetics of the free surface of superfluid $^4$He are studied using the diffusion Monte Carlo method. Extending a previous calculation by Vallés and Schmidt, which used the Green's function Monte Carlo method, we study the surface of liquid $^4$He within a slab geometry using a larger number of particles in the slab and an updated interatomic potential. The surface tension is accurately estimated from the energy of slabs of increasing surface density and its value is close to one of the two existing experimental values. Results for the density profiles allow for the calculation of the surface width which shows an overall agreement with recent experimental data. The dependence on the transverse direction to the surface of other properties such as the two-body radial distribution function, structure factor, and one-body density matrix is also studied. The condensate fraction, extracted from the asymptotic behavior of the one-body density matrix, shows an unambiguous enhancement when approaching the surface.

cond-mat.other↗