Thermal helium clusters at 3.2 Kelvin in classical and semiclassical simulations

The thermodynamic stability of⁴He_4–13 at 3.2 K is investigated with the classical Monte Carlo method, with the semiclassical path-integral Monte Carlo (PIMC) method, and with the semiclassical all-order many-body method. In the all-order many-body simulation the dipole-dipole approximation including short-range correction is used. The resulting stability plots are discussed and related to recent TOF experiments by Stephens and King. It is found that with classical Monte Carlo of course the characteristics of the measured mass spectrum cannot be resolved. With PIMC, switching on more and more quantum mechanics. by raising the number of virtual time steps results in more structure in the stability plot, but this did not lead to sufficient agreement with the TOF experiment. Only the all-order many-body method resolved the characteristic structures of the measured mass spectrum, including magic numbers. The result shows the influence of quantum statistics and quantum mechanics on the stability of small neutral helium clusters.     

Monte Carlo calculations of angular momentum projected many-body matrix elements in the Pairing Plus Quadrupole Model

We extend the recently presented formalism for Monte Carlo calculations of the partition function, for both even and odd particle number systems (Phys. Rev. C 59, 2500 (1999)), to the calculation of many-body matrix elements of the type <ψ| e ^{- βℋ}|ψ> where |ψ> is a many-body state with a definite angular momentum, parity, neutron and proton numbers. For large β such matrix elements are dominated by the lowest eigenstate of the many-body Hamiltonian ℋ, corresponding with a given angular momentum parity and particle number. Emphasis is placed on odd-mass nuclei. Negligible sign fluctuations in the Monte Carlo calculation are found provided the neutron and proton chemical potentials are properly adjusted. The formalism is applied to the J ^π = 0⁺ state in ¹⁶⁶ Er and to the J ^π = 9/2^-, 13/2⁺, 5/2^- states in ¹⁶⁵ Er using the pairing-plus-quadrupole model. Received: 28 April 2000 / Accepted: 20 September 2000     

Nature of ergodicity breaking in ising spin glasses as revealed by correlation function spectral properties

In this Letter we address the nature of broken ergodicity in the low temperature phase of Ising spin glasses by examining spectral properties of spin correlation functions C(ij) identical with. We argue that more than one extensive [i.e., O(N)] eigenvalue in this matrix signals replica symmetry breaking. Monte Carlo simulations of the infinite-range Ising spin-glass model, above and below the Almeida-Thouless line, support this conclusion. Exchange Monte Carlo simulations for the short-range model in four dimensions find a single extensive eigenvalue and a large subdominant eigenvalue consistent with droplet model expectations.     

Quantum statistical monte carlo methods and applications to spin systems

A short review is given concerning the quantum statistical Monte Carlo method based on the equivalence theorem⁽¹⁾ thatd-dimensional quantum systems are mapped onto (d+1)-dimensional classical systems. The convergence property of this approximate tansformation is discussed in detail. Some applications of this geneal appoach to quantum spin systems are reviewed. A new Monte Carlo method, “thermo field Monte Carlo method,” is presented, which is an extension of the projection Monte Carlo method at zero temperature to that at finite temperatures. Invited talk presented at “Frontiers of Quantum Monte Carlo,” Los Alamos National Laboratory, September 3–6, 1985.     

A new approach to electron-electron interactions in strongly correlated systems at arbitrary spin-polarization and temperature

The uniform electron fluid is the reference model for density functional calculations. Even for this system, many-body perturbation theory, and related methods become questionable when the density parameter r_s exceeds unity. Hence, quantum Monte Carlo (QMC) simulation has been almost the only applicable method. We review a new approach, which uses a mapping of the quantum fluid to a classical Coulomb fluid, based on density-functional concepts. It is applicable at finite temperatures and arbitrary spin polarizations as well, and correctly recovers even the logarithmic terms in the exchange and correlations energies close to T=0. We show by detailed comparison with available QMC data that the method yields accurate pair-distribution functions, spin-dependent energies, static local-field factors, Landau parameter-based quantities like m∗ and g∗, for strongly coupled electron fluids.     

An analytic study of the E ⊗ e Jahn-Teller polaron

An analytic study is presented of the E⊗e Jahn-Teller (JT) polaron, consisting of a mobile e_g electron linearly coupled to the local e_g normal vibrations of a periodic array of octahedral complexes. Due to the linear coupling, the parity operator and the angular momentum operator commute with the JT part and cause a twofold degeneracy of each JT eigenvalue. This degeneracy is lifted by the anisotropic hopping term. The Hamiltonian is then mapped onto a new Hilbert space, which is isomorphic to an eigenspace of belonging to a fixed angular momentum eigenvalue j > 0. In this representation, the Hamiltonian depends explicitly on j and decomposes into a Holstein term and a residual JT interaction. While the ground state of the JT polaron is shown to belong to the sector j = 1/2, the Holstein polaron is obtained for the “unphysical” value j = 0. The new Hamiltonian is then subjected to a variational treatment, yielding the dispersion relations and effective masses for both kinds of polarons. The calculated polaron masses are in remarkably good agreement with recent quantum Monte Carlo data. The possible relevance of our results to the magnetoresistive manganite perovskites is briefly discussed. Received 6 July 2001     

Hartree–Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer

We calculate the persistent current of interacting spinless electrons in a one-dimensional ring containing a single δ barrier. We use the self-consistent Hartree–Fock method and the quantum Monte Carlo method which gives fully correlated solutions. Our Hartree–Fock method treats the non-local Fock term in a local approximation and also exactly (if the ring is not too large). Treating the Fock term exactly we attempt to support our previous Hartree–Fock result obtained in the local approximation, in particular the persistent current behaving like I∝L^-1-α, where L is the ring length and α>0 is the power depending only on the electron–electron interaction. Finally, we use the Hartree–Fock solutions as an input for our quantum Monte Carlo calculation. The Monte Carlo results exhibit only small quantitative differences from the Hartree–Fock results.     

Monte Carlo method for the many-body scattering problem

The non-relativistic many-body scattering problem is cast in a form suitable for treatment by Monte Carlo methods. The formulation is based on resonant standing waves of the compound system, similar to those used in the R-matrix theory of nuclear reactions. Integral expressions are derived from which the scattering matrix elements at low energies can be evaluated. The method is demonstrated by application to simple one- and two-channel one-dimensional scattering problems.     

Cluster algorithms for anisotropic quantum spin models

We present cluster Monte Carlo algorithms for theXYZ quantum spin models. In the special case ofS=1/2, the new algorithm can be viewed as a cluster algorithm for the 8-vertex model. As an example, we study theS=1/2XY model in two dimensions with a representation in which the quantization axis lies in the easy plane. We find that the numerical autocorrelation time for the cluster algorithm remains of the order of unity and does not show any significant dependence on the temperature, the system size, or the Trotter number. On the other hand, the autocorrelation time for the conventional algorithm strongly depends on these parameters and can be very large. The use of improved estimators for thermodynamic averages further enhances the efficiency of the new algorithms.     

Molecular physics and chemistry applications of quantum Monte Carlo

We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary-time Schrödinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F^?, H₂, N, and N₂. Recent progress in extending the basic QMC approach to the calculation of “analytic” (as opposed to finite-difference) derivatives of the energy is presented, together with an H₂ potential-energy curve obtained using analytic derivatives.     

Ground-state properties of Fermi gases in the strongly interacting regime

The ground-state energies and pairing gaps in dilute superfluid Fermi gases have now been calculated with the quantum Monte Carlo method without detailed knowledge of their wave functions. However, such knowledge is essential to predict other properties of these gases such as density matrices and pair distribution functions. We present a new and simple method to optimize the wave functions of quantum fluids using the Green's function Monte Carlo method. It is used to calculate the pair distribution functions and potential energies of Fermi gases over the entire regime from atomic Bardeen-Cooper-Schrieffer superfluid to molecular Bose-Einstein condensation, spanned as the interaction strength is varied.     

Shell model Monte Carlo methods

We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo (SMMC) methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, the thermal and rotational behavior of rare-earth and γ-soft nuclei, and the calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed.     

Numerical Computation of Localizable Entanglement in Spin Chains

We present an introduction to the concept of localizable entanglement (LE) with special focus on its numerical computation. LE is an entanglement measure for multipartite systems, which leads naturally to notions like entanglement length and entanglement fluctuations. After briefly reviewing basic properties of LE we present a scheme for the numerical calculation of LE. It is based on the matrix-product state representation of many-body quantum states and the Monte Carlo method. It can be applied both to pure and mixed states. Using this method we calculate the LE of ground and thermal states for various spin systems. PACS 03.67.Mn; 03.65.Ud; 75.10.Pq; 73.43.Nq     

Theoretical study of keto–enol tautomerism by quantum mechanical calculations (the QM/MC/FEP method)

In this study, the tautomeric equilibrium between the keto and enol forms has been studied for five typical ketones and aldehydes: i‐butanal, acetaldehyde, acetone, acetylacetone, and dimedone. The level of theory used in the gas‐phase calculation was Becke, three‐parameter, Lee–Yang–Parr/6‐311G(d,p)//Becke, three‐parameter, Lee–Yang–Parr/6‐31G(d). The free energies of solvation were included in the calculation by using the free‐energy perturbation method based on Monte Carlo simulation, that is, the quantum mechanical/Monte Carlo/free‐energy perturbation method. Three different models, incorporating no‐water, one‐water, and two‐waters, were adopted. The results showed that in the gas phase the addition of water molecules to the reaction mechanism caused the activation barriers (ΔG^?_gas) to decrease by half relative to the water‐free mechanism, but there was no effect on the relative difference in free energy, ΔG_gas. The solvation effects (ΔG_sol), based on quantum mechanical/Monte Carlo/free‐energy perturbation calculations, were added to those of the gas‐phase results of the one‐water and two‐waters models. The two‐waters model produced values that were very consistent with the experimental data for all of the tautomers. The differences in the relative Gibbs free energy (ΔG_rxn) were less than 1.0 kcal mol^–1. In summary, the inclusion of solvent molecules in gas‐phase calculations plays a very important role in producing results consistent with experimental data. Copyright © 2012 John Wiley & Sons, Ltd.     

Fast convergence of path integrals for many-body systems

We generalize a recently developed method for accelerated Monte Carlo calculation of path integrals to the physically relevant case of generic many-body systems. This is done by developing an analytic procedure for constructing a hierarchy of effective actions leading to improvements in convergence of N-fold discretized many-body path integral expressions from 1/N to 1/Np for generic p. In this Letter we present explicit solutions within this hierarchy up to level p=5. Using this we calculate the low lying energy levels of a two particle model with quartic interactions for several values of coupling and demonstrate agreement with analytical results governing the increase in efficiency of the new method. The applicability of the developed scheme is further extended to the calculation of energy expectation values through the construction of associated energy estimators exhibiting the same speedup in convergence.     

A diffusion Monte Carlo study of small para-hydrogen clusters

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.      

Correlation energies of many-body complexes in biased InAs/GaAs quantum dots

The aim of this work is to analyze theoretically the correlation energies for neutral, positively, negatively charged exciton and bi-exciton. So, we propose a model consistent with experimental observations that is small InAs truncated pyramids with circular base lying on wetting layer, both buried into GaAs matrix.In a first step and in contrast to other works, we are able to evaluate coulombic interactions between electron and hole, two electrons and two holes by perturbative method at the second order. In a second step, the correlation energies of many-body complexes X, X^-, X⁺ and XX are investigated as a function of quantum dots basis radius r_c and the applied electric field.Our main goal is to provide realistic estimation for the correlation energies of excitons, charged excitons and bi-excitons while retaining at the same time a transparent formalism, which could easily be transposed to structures of actual interest.The present work provides evidence of the stability of excitons, charged excitons and bi-excitons in InAs/GaAs quantum dots. Calculated correlation energies of many-body complexes are consistent with those reported by recent photoluminescence measurements.     

Study of correlation effects on stability of many-body complexes in III–V nitride quantum dots

The aim of this work is to analyze theoretically the correlation energies, for neutral, positive and negative excitons and bi-excitons in the III–V nitride In_xGa_1−xN/GaN quantum dot; where x=17.5% denotes the indium concentration. So, we propose a model consistent with experimental observations that is small In_xGa_1−xN truncated pyramids with circular base lying on wetting layer, both buried into GaN matrix. The correlation energies of many-body complexes X, X⁻, X⁺ and XX are investigated as a function of the quantum dot radius r_c and the intrinsic electric field.     

Dielectric response of periodic systems from quantum Monte Carlo calculations

We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.