Quantum Monte Carlo Study Research Articles

Quantum Monte Carlo study of inhomogeneous neutron matter

We present an ab-initio study of neutron drops. We use Quantum Monte Carlo techniques to calculate the energy up to 54 neutrons in different external potentials and we compare the results with Skyrme forces. We also calculate the rms radii and radial densities and we find that a re-adjustment of the gradient term in Skyrme is needed in order to reproduce the properties of these systems given by the ab-initio calculation. By using the ab-initio results for neutron drops for close- and open-shell configurations, we suggest how to improve Skyrme forces when dealing with systems with large isospin-asymmetries like neutron-rich nuclei.

Competition Between Antiferromagnetic and Charge-Density-Wave Order in the Half-Filled Hubbard-Holstein Model

We present a determinant quantum Monte Carlo study of the competition between instantaneous on-site Coulomb repulsion and retarded phonon-mediated attraction between electrons, as described by the two-dimensional Hubbard-Holstein model. At half filling, we find a strong competition between antiferromagnetism (AFM) and charge-density-wave (CDW) order. We demonstrate that a simple picture of AFM-CDW competition that incorporates the phonon-mediated attraction into an effective-U Hubbard model requires significant refinement. Specifically, retardation effects slow the onset of charge order so that CDW order remains absent even when the effective U is negative. This delay opens a window where neither AFM nor CDW order is well established and where there are signatures of a possible metallic phase.

Quantum Monte Carlo study on the phase transition for a generalized two-dimensional staggered dimerized Heisenberg model

In order to gain a deeper understanding of the quantum criticality in the explicitly staggered dimerized Heisenberg models, we study a generalized staggered dimer model named the J0—J1—J2 model, which corresponds to the staggered J—J′ model on a square lattice and a honeycomb lattice when J1/J0 equals 1 and 0, respectively. Using the quantum Monte Carlo method, we investigate all the quantum critical points of these models with J1/J0 changing from 0 to 1 as a function of coupling ratio α = J2/J0. We extract all the critical values of the coupling ratio αc for these models, and we also obtain the critical exponents ν, β/ν, and η using different finite-size scaling ansätz,. All these exponents are not consistent with the three-dimensional Heisenberg universality class, indicating some unconventional quantum critical points in these models.

Quantum spin models with long-range interactions and tunnelings: a quantum Monte Carlo study

We use a quantum Monte Carlo method to investigate various classes of two-dimensional spin models with long-range interactions at low temperatures. In particular, we study a dipolar XXZ model with U(1) symmetry that appears as a hard-core boson limit of an extended Hubbard model describing polarized dipolar atoms or molecules in an optical lattice. Tunneling, in such a model, is short-range, whereas density–density couplings decay with distance following a cubic power law. We also investigate an XXZ model with long-range couplings of all three spin components—such a model describes a system of ultracold ions in a lattice of microtraps. We describe an approximate phase diagram for such systems at zero and at finite temperature, and compare their properties. In particular, we compare the extent of crystalline, superfluid and supersolid phases. Our predictions apply directly to current experiments with mesoscopic numbers of polar molecules and trapped ions.

Ground state properties and excitation spectrum of a two dimensional gas of bosonic dipoles

We present a quantum Monte Carlo study of two-dimensional dipolar Bose gases in the limit of zero temperature. The analysis is mainly focused on the anisotropy effects induced in the homogeneous gas when the polarization angle with respect to the plane is changed. We restrict our study to the regime where the dipolar interaction is strictly repulsive, although the strength of the pair repulsion depends on the vector interparticle distance. Our results show that the effect of the anisotropy in the energy per particle scales with the gas parameter at low densities as expected, and that this scaling is preserved for all polarization angles even at the largest densities considered here. We also evaluate the excitation spectrum of the dipolar Bose gas in the context of the Feynman approximation and compare the results obtained with the Bogoliubov ones. As expected, we find that these two approximations agree at very low densities, while they start to deviate from each other as the density increases. For the largest densities studied, we observe a significant influence of the anisotropy of the dipole-dipole interaction in the excitation spectrum.

Quantum Monte Carlo study of pressure-inducedB3−B1phase transition in GaAs

We have investigated the transition pressure ${p}_{t}$ of bulk GaAs from the zinc-blende ($B3$) to the rocksalt ($B1$) structure using the local-density approximation (LDA), Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and diffusion Monte Carlo (DMC). We took into account finite temperature effects (zero-point vibrational effects) as well as finite-size corrections. Our DMC calculation using GGA trial nodal surface supports the higher value of the transition pressure, $\ensuremath{\sim}$17 GPa, than the lower value of $\ensuremath{\sim}$12 GPa, both of which are experimentally reported values. This projection increases the transition pressure ${p}_{t}$ from DFT predictions, being of the same tendency as that for Si bulk crystal. The choice of the exchange-correlation functional in DFT was found to significantly determine the phase-transition pressure, while DMC gave more accurate results for this transition pressure.

A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium

We present density functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the glutamic acid and glutamate ion in vacuo and in various dielectric continuum media within the polarizable continuum model (PCM). In DFT, we employ the integral equation formalism variant of PCM while, in QMC, we use a PCM scheme we have developed to include both surface and volume polarization. We investigate the gas-phase protonation thermochemistry of the glutamic acid using a large set of structural conformations, and find that QMC is in excellent agreement with the best available theoretical and experimental results. For the solvated glutamic acid and glutamate ion, we perform DFT calculations for dielectric constants, ε, between 4 and 78. We find that the glutamate ion in the zwitterionic form is more stable than the non-zwitterionic form over the whole range of dielectric constants, while the glutamic acid is more stable in its non-zwitterionic form at ε = 4. The dielectric constant at which the two glutamic acid species have the same energy depends on the cavity size and lies between 5 and 12.5. We validate these results with QMC for the two limiting values of the dielectric constant, and find qualitative agreement with DFT even though the solvent polarization is less pronounced at the QMC level.

Synthesis, magnetism and quantum Monte Carlo studies of two Cu(II)-based ferromagnetic coordination polymers

Abstract Two Cu(II)-based coordination polymers, {Cu(CMBA)(H2O)}n (1) and {Cu(CMBA)(4, 4′-bpy)0.5(H2O)}n (2) (H2CMBA = 2-(Carboxymethyl-amino)-3-methyl-butyric acid, 4, 4′-bpy = 4, 4′-bipyridine), were obtained under microwave irradiation. Magnetic property measurements indicate that both of them feature ferromagnetic characteristic. Furthermore, quantum Monte Carlo studies respectively reveal that the coupling parameters between the adjacent Cu(II) ions are 8.20 cm− 1 for 1 and 3.60 cm− 1 for 2, respectively. Moreover, it is found that 4, 4′-bpy ligand serves as a weak antiferromagnetic propagation pathway with − 0.36 cm− 1 between two adjacent Cu(II) chains in 2, resulting in the differences of magnetization between 1 and 2.

Equation of state of two-dimensional3He at zero temperature

We have performed a quantum Monte Carlo study of a two-dimensional bulk sample of interacting $1/2$-spin structureless fermions, a model of ${}^{3}$He adsorbed on a variety of preplated graphite substrates. We have computed the equation of state and the polarization energy using both the standard fixed-node approximate technique with a simple backflow trial function and a formally exact methodology, relying on bosonic imaginary-time correlation functions of operators suitably chosen in order to extract fermionic energies. As the density increases, the fixed-node approximation predicts a transition to an itinerant ferromagnetic fluid, whereas the unbiased methodology indicates that the paramagnetic fluid is the stable phase until crystallization takes place. We find that two-dimensional ${}^{3}$He at zero temperature crystallizes from the paramagnetic fluid at a density of 0.061 \AA{}${}^{\ensuremath{-}2}$ with a narrow coexistence region of 0.002 \AA{}${}^{\ensuremath{-}2}$. Remarkably, the spin susceptibility turns out in very good agreement with experiments.

N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies

A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H3SIDA) and Ln(NO3)3 (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1–4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd3+ ions for anti–anti and syn-anti carboxylate bridges are −1.0×10−3 and −5.0×10−3cm−1, respectively, which reveals weak antiferromagnetic interaction in 4.

Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum

The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms. The DMC equilibrium lattice constant differs from experiment by 0.008 A, or 0.2%, while the cohesive energy using DMC with backflow wave functions with improved nodal surfaces differs by 27 meV. DMC-calculated defect formation and migration energies agree with available experimental data, except for the nearest-neighbor divacancy, which is found to be energetically unstable, in agreement with previous density functional theory (DFT) calculations. DMC and DFT calculations of vacancy defects are in reasonably close agreement. Self-interstitial formation energies have larger differences between DMC and DFT, of up to 0.33eV, at the tetrahedral site. We also computed formation energies of helium interstitial defects where energies differed by up to 0.34eV, also at the tetrahedral site. The close agreement with available experiments demonstrates that DMC can be used as a predictive method to obtain benchmark energetics of defects in metals.

Approaching chemical accuracy with quantum Monte Carlo

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol. Optimizing the orbitals within variational Monte Carlo improves the agreement between diffusion Monte Carlo and experiment, reducing the mean absolute deviation to 2.1 kcal/mol. Moving beyond a single determinant Slater-Jastrow trial wavefunction, diffusion Monte Carlo with a small complete active space Slater-Jastrow trial wavefunction results in near chemical accuracy. In this case, the mean absolute deviation from experimental atomization energies is 1.2 kcal/mol. It is shown from calculations on systems containing phosphorus that the accuracy can be further improved by employing a larger active space.

Ground-state properties, excitation spectra, and phase transitions in theS=12andS=32bilayer Heisenberg models on the honeycomb lattice

Motivated by the observation of a disordered spin ground state in the $S=3/2$ material Bi$_3$Mn$_4$O$_{12}$NO$_3$, we study the ground state properties and excitation spectra of the $S=3/2$ (and for comparison $S=1/2$) bilayer Heisenberg model on the honeycomb lattice, with and without frustrating further neighbor interactions. We use series expansions around the N\'eel state to calculate properties of the magnetically ordered phase. Furthermore, series expansions in $1/\lambda=J_1/J_{\perp}$, where $J_1$ is an in-plane exchange constant and $J_\perp$ is the exchange constant between the layers are used to study properties of the spin singlet phase. For the unfrustrated case, our results for the phase transitions are in very good agreement with recent Quantum Monte Carlo studies. We also obtain the excitation spectra in the disordered phase and study the change in the critical $\lambda$ when frustrating exchange interactions are added to the $S=3/2$ system and find a rapid suppression of the ordered phase with frustration. Implications for the material Bi$_3$Mn$_4$O$_{12}$NO$_3$ are discussed.

Variational Monte Carlo for spin-orbit interacting systems

Recently, a diffusion Monte Carlo algorithm was applied to the study of spin dependent interactions in condensed matter. Following some of the ideas presented therein, and applied to a Hamiltonian containing a Rashba-like interaction, a general variational Monte Carlo approach is here introduced that treats in an efficient and very accurate way the spin degrees of freedom in atoms when spin orbit effects are included in the Hamiltonian describing the electronic structure. We illustrate the algorithm on the evaluation of the spin-orbit splittings of isolated carbon and lead atoms. In the case of the carbon atom, we investigate the differences between the inclusion of spin-orbit in its realistic and effective spherically symmetrized forms. The method exhibits a very good accuracy in describing the small energy splittings, opening the way for a systematic quantum Monte Carlo studies of spin-orbit effects in atomic systems.

Quantum Monte Carlo study of the transverse-field quantum Ising model on infinite-dimensional structures

In a number of classical statistical-physical models, there exists a characteristic dimensionality called the upper critical dimension above which one observes the mean-field critical behavior. Instead of constructing high-dimensional lattices, however, one can also consider infinite-dimensional structures, and the question is whether this mean-field character extends to quantum-mechanical cases as well. We therefore investigate the transverse-field quantum Ising model on the globally coupled network and on the Watts-Strogatz small-world network by means of quantum Monte Carlo simulations and the finite-size scaling analysis. We confirm that both of the structures exhibit critical behavior consistent with the mean-field description. In particular, we show that the existing cumulant method has difficulty in estimating the correct dynamic critical exponent and suggest that an order parameter based on the quantum-mechanical expectation value can be a practically useful numerical observable to determine critical behavior when there is no well-defined dimensionality.

Quantum Monte Carlo study of the transverse-field Ising model on a frustrated checkerboard lattice

We present the numerical results for low temperature behavior of the transverse-field Ising model on a frustrated checkerboard lattice, with focus on the effect of both quantum and thermal fluctuations. Applying the recently-developed continuous-time quantum Monte Carlo algorithm, we compute the magnetization and susceptibility down to extremely low temperatures while changing the magnitude of both transverse and longitudinal magnetic fields. Several characteristic behaviors are observed, which were not inferred from the previously-studied quantum order from disorder at zero temperature, such as a horizontal-type stripe ordering at a substantial longitudinal field and a persistent critical behavior down to low temperature in a weak longitudinal field region.

Pairing in graphene: A quantum Monte Carlo study

To address the issue of electron correlation driven superconductivity in graphene, we perform a systematic quantum Monte Carlo study of the pairing correlation in the t-U-V Hubbard model on a honeycomb lattice. For V=0 and close to half filling, we find that pairing with d+id symmetry dominates pairing with extended-s symmetry. However, as the system size or the on-site Coulomb interaction increases, the long-range part of the d+id pairing correlation decreases and tends to vanish in the thermodynamic limit. An inclusion of nearest-neighbor interaction V, either repulsive or attractive, has a small effect on the extended-s pairing correlation, but strongly suppresses the d+id pairing correlation.

Quantum Monte Carlo study of molecular polarization and antiferroelectric ordering in squaric acid crystals

Effects of geometrical frustration and quantum fluctuation are theoretically investigated for the proton ordering in a quasi-two-dimensional hydrogen-bonded system, squaric acid crystal. We elucidate the phase diagram for an effective model, the transverse-field Ising model on a frustrated checkerboard lattice, by using quantum Monte Carlo simulation. A crossover to liquidlike paraelectric state with well-developed molecular polarizations is identified, distinguishably from long-range ordering. Emergence of long-range order from the liquidlike state exhibits peculiar aspects originating from the lifting of quasi-macroscopic degeneracy, such as colossal enhancement of the transition temperature and a vanishingly small anomaly in the specific heat.

Global phase diagram of three-dimensional extended Boson Hubbard model: A continuous-time quantum Monte Carlo study

We present the global phase diagram of the extended boson Hubbard model on a simple cubic lattice by quantum Monte Carlo simulation with the worm update algorithm. Four kinds of phases are supported by this model, including superfluid, supersolid, Mott, and charge density wave (CDW) states, which are identified in the phase diagram of chemical potential $\ensuremath{\mu}$ versus nearest-neighbor interaction $V$. By changing the chemical potential, a continuous transition is found from the Mott phase to a superfluid phase without breaking the translational symmetry. For an insulating CDW state, adding particles to it gives rise to a continuous transition to a supersolid phase, while removing particles usually leads to a first-order transition to either a supersolid or superfluid phase. By tuning the nearest-neighbor interaction, one can realize the transition between two insulating phases, Mott and CDW, with the same particle density, which turns out to be first order. We also confirm the result in Phys. Rev. B 79, 094503 (2009) that a supersolid phase with average particle density less than 1/2 can exist in a small region of the $\ensuremath{\mu}$-$V$ phase diagram.

Variational quantum Monte Carlo study of charged excitons in fractional dimensional space

In this article we study excitons and trions in fractional dimensional spaces using the model suggested by C. Palmer [J. Phys. A: Math. Gen. 37, 6987 (2004)] through variational quantum Monte Carlo. We present a direct approach for estimating the exciton binding energy and discuss the von Neumann rejection- and Metropolis sampling methods. A simple variational estimate of trions is presented which shows good agreement with previous calculations done within the fractional dimensional model presented by D. R. Herrick and F. H. Stillinger [Phys. Rev. A 11, 42 (1975) and J. Math. Phys. 18, 1224 (1977)]. We explain the spatial physics of the positive and negative trions by investigating angular and inter-atomic distances. We then examine the wave function and explain the differences between the positive and negative trions with heavy holes. As applications of the fractional dimensional model we study three systems: First we apply the model to estimate the energy of the hydrogen molecular ion H${}_{2}^{+}$. Then we estimate trion binding energies in GaAs-based quantum wells and we demonstrate a good agreement with other theoretical work as well as experimentally observed binding energies. Finally, we apply the results to carbon nanotubes. We find good agreement with recently observed binding energies of the positively charged trion.