The structure of para-hydrogen clusters

The path integral Monte Carlo calculated radial distributions of para-hydrogen clusters $({\rm p}\text{-}{\rm H}_2)_N$ consisting of N = 4-40 molecules interacting via a Lennard-Jones potential at $T=1.5~{\rm K}$ show evidence for additional peaks compared to radial distributions calculated by diffusion Monte Carlo ( $T=0~{\rm K}$ ) and path integral Monte Carlo at $T \leq 0.5~{\rm K}$ . The difference in structures is attributed to quantum delocalization at the lowest temperature. The new structures at finite temperatures appear to be consistent with classical structures calculated for an effective Morse potential, which in order to account for the large zero point energy, is substantially softer than the Lennard-Jones potential.     

Quantum momentum distribution and kinetic energy in solid 4He

We present measurements of neutron scattering from solid 4He at high momentum transfer. The solid is held close to the melting line at molar volume 20.87 cm3/mol and temperature T=1.6 K. From the data, we determine the shape of the momentum distribution, n(k), of atoms in the solid and the leading final state contribution to the scattering. We show that n(k) in this highly anharmonic, quantum solid differs significantly from a Gaussian. The n(k) is more sharply peaked with larger occupation of low momentum states than in a Maxwell-Boltzmann distribution, as found in liquid 4He and predicted qualitatively by path integral Monte Carlo calculations. The atomic kinetic energy is =(24.25+/-0.30) K. If n(k) is assumed to be Gaussian, as is usually the practice, a 10% smaller is obtained.     

Finite Size Effect in Path Integral Monte Carlo Simulations of ^4He Systems

Path integral Monte Carlo （PIMC） simulations are a powerful computational method to study interacting quantum systems at finite temperatures. In this work, PIMC has been applied to study the finite size effect of the simulated systems of ^4He. We determine the energy as a function of temperature at saturated-vapor-pressure （SVP） conditions in the temperature range of T ∈ [1.0 K,4.0 K], and the equation of state （EOS） in the grmmd state For systems consisted of 32, 64 and 128 ^4He atoms, respectively, We find that the energy at SVP is influenced significantly by the size of the simulated system in the temperature range of T ∈ [2.1 K, 3.0 K] and the larger the system is, the better results are obtained in comparison with the experimental values; while the EOS appeared to be unrelated to it.     

Excited electron dynamics modeling of warm dense matter

We present a model (the electron force field, or eFF) based on a simplified solution to the time-dependent Schr?dinger equation that with a single approximate potential between nuclei and electrons correctly describes many phases relevant for warm dense hydrogen. Over a temperature range of 0 to 100,000 K and densities up to 1 g/cm(3), we find excellent agreement with experimental, path integral Monte Carlo, and linear mixing equations of state, as well as single-shock Hugoniot curves from shock compression experiments. In principle eFF should be applicable to other warm dense systems as well.     

Coupled electron-ion monte carlo calculations of dense metallic hydrogen

We present an efficient new Monte Carlo method which couples path integrals for finite temperature protons with quantum Monte Carlo calculations for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report data for the equation of state for temperatures across the melting of the proton crystal. Our data exhibit more structure and higher melting temperatures of the proton crystal than do Car-Parrinello molecular dynamics results. This method fills the gap between high temperature electron-proton path integral and ground state diffusion Monte Carlo methods and should have wide applicability.     

Critical temperature of interacting Bose gases in two and three dimensions

We calculate the superfluid transition temperature of homogeneous interacting Bose gases in three and two spatial dimensions using large-scale path integral Monte Carlo simulations (with up to N=10;{5} particles). In 3D we investigate the limits of the universal critical behavior in terms of the scattering length alone by using different models for the interatomic potential. We find that this type of universality sets in at small values of the gas parameter na3 < or approximately 10(-4). This value is different from the estimate na3 < or approximately 10(-6) for the validity of the asymptotic expansion in the limit of vanishing na3. In 2D we study the Berezinskii-Kosterlitz-Thouless transition of a gas with hard-core interactions. For this system we find good agreement with the classical lattice |psi|4 model up to very large densities. We also explain the origin of the existing discrepancy between previous studies of the same problem.     

Feynman integral and perturbation theory in quantum tomography

We present a definition for tomographic Feynman path integral as representation for quantum tomograms via Feynman path integral in the phase space. The proposed representation is the potential basis for investigation of Path Integral Monte Carlo numerical methods with quantum tomograms. Tomographic Feynman path integral is a representation of solution of initial problem for evolution equation for tomograms. The perturbation theory for quantum tomograms is constructed.     

Thermodynamics of the uniform electron gas: Fermionic path integral Monte Carlo simulations in the restricted grand canonical ensemble

The uniform electron gas (UEG) is one of the key models for the understanding of warm dense matter—an exotic, highly compressed state of matter between solid and plasma phases. The difficulty in modelling the UEG arises from the need to simultaneously account for Coulomb correlations, quantum effects, and exchange effects, as well as finite temperature. The most accurate results so far were obtained from quantum Monte Carlo (QMC) simulations with a variety of representations. However, QMC for electrons is hampered by the fermion sign problem. Here, we present results from a novel fermionic propagator path integral Monte Carlo in the restricted grand canonical ensemble. The ab initio simulation results for the spin-resolved pair distribution functions and static structure factor are reported for two isotherms (T in the units of the Fermi temperature). Furthermore, we combine the results from the linear response theory in the Singwi-Tosi-Land-Sjölander scheme with the QMC data to remove finite-size errors in the interaction energy. We present a new corrected parametrization for the interaction energy and the exchange–correlation free energy in the thermodynamic limit, and benchmark our results against the restricted path integral Monte Carlo by Brown et al. [Phys. Rev. Lett. 110 , 146405 (2013)] and configuration path integral Monte Carlo/permutation-blocking path integral Monte Carlo by Dornheim et al. [Phys. Rev. Lett. 117 , 115701 (2016)].     

Exchange frequencies in the 2D Wigner crystal

Using path integral Monte Carlo we have calculated exchange frequencies as electrons undergo ring exchanges in a "clean" 2D Wigner crystal as a function of density. The results show agreement with WKB calculations at very low density, but show a more rapid increase with density near melting. Remarkably, the exchange Hamiltonian closely resembles the measured exchanges in 2D (3)He. Using the resulting multispin exchange model we find the spin Hamiltonian for r(s) < or = 175 +/- 10 is a frustrated antiferromagnetic; its likely ground state is a spin liquid. For lower density the ground state will be ferromagnetic.     

Path integral over reparametrizations: Lévy flights versus random walks

We investigate the properties of the path integral over reparametrizations (or the boundary value of the Liouville field in string theory). Discretizing the path integral, we apply the Metropolis–Hastings algorithm to numerical simulations of a proper (subordinator) stochastic process and find that typical trajectories are not Brownian but rather have discontinuities of the type of Lévy's flights. We study a fractal structure of these trajectories and show that their Hausdorff dimension is zero. We confirm thereby previous results on QCD scattering amplitudes by analytical and numerical calculations. We also perform Monte Carlo simulations of the path integral over reparametrization in the effective string ansatz for a circular Wilson loop and discuss their subtleties associated with the discretization of Douglas' functional.     

Phase diagram in the quantum XY model with long-range interactions

We study the d-dimensional quantum XY model with ferromagnetic long-range interaction decaying as r-p in terms of boson operators, by employing the coherent state path integral approach. We have obtained a finite critical temperature as a function of the dimension (d) for d2d the system becomes disordered at all temperatures. For the particular values p=3/2 and d=1 our theoretical calculations are comparable to those from Monte Carlo simulations.     

Linear theory for control of nonlinear stochastic systems

We address the role of noise and the issue of efficient computation in stochastic optimal control problems. We consider a class of nonlinear control problems that can be formulated as a path integral and where the noise plays the role of temperature. The path integral displays symmetry breaking and there exists a critical noise value that separates regimes where optimal control yields qualitatively different solutions. The path integral can be computed efficiently by Monte Carlo integration or by a Laplace approximation, and can therefore be used to solve high dimensional stochastic control problems.     

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.     

Superfluidity and quantum melting of p-H2 clusters

Structural and superfluid properties of p-H2 clusters of size up to N=40 molecules, are studied at low temperature (0.5 K相似文献   

Accelerated Monte Carlo for Optimal Estimation of Time Series

Asbstract By casting stochastic optimal estimation of time series in path integral form, one can apply analytical and computational techniques of equilibrium statistical mechanics. In particular, one can use standard or accelerated Monte Carlo methods for smoothing, filtering and/or prediction. Here we demonstrate the applicability and efficiency of generalized (nonlocal) hybrid Monte Carlo and multigrid methods applied to optimal estimation, specifically smoothing. We test these methods on a stochastic diffusion dynamics in a bistable potential. This particular problem has been chosen to illustrate the speedup due to the nonlocal sampling technique, and because there is an available optimal solution which can be used to validate the solution via the hybrid Monte Carlo strategy. In addition to showing that the nonlocal hybrid Monte Carlo is statistically accurate, we demonstrate a significant speedup compared with other strategies, thus making it a practical alternative to smoothing/filtering and data assimilation on problems with state vectors of fairly large dimensions, as well as a large total number of time steps.     

Onset temperature of Bose-Einstein condensation in incommensurate solid (4)He

The temperature dependence of the one-body density matrix in (4)He crystals presenting vacancies is computed with path integral Monte Carlo simulations. The main purpose of this study is to estimate the onset temperature T(0) of Bose-Einstein condensation in these systems. We see that T(0) depends on the vacancy concentration X(v) of the simulated system, but not following the law T(0) ~ X(v)(2/3) obtained assuming noninteracting vacancies. For the lowest X(v) we study, that is X(v)= 1/256, we get T(0) = 0.15 ± 0.05 K, close to the temperatures at which a finite fraction of nonclassical rotational inertia is experimentally observed. Below T(0), vacancies do not act as classical point defects becoming completely delocalized entities.     

Superglass phase of 4He

We study different solid phases of 4He, by means of path integral Monte Carlo simulations based on a recently developed worm algorithm. Our study includes simulations that start off from a high- gas phase, which is then "quenched" down to T = 0.2 K. The low-T properties of the system crucially depend on the initial state. While an ideal hcp crystal is a clear-cut insulator, the disordered system freezes into a superglass, i.e., a metastable amorphous solid featuring off-diagonal long-range order and superfluidity.     

First principles calculations of shock compressed fluid helium

The properties of hot dense helium at megabar pressures are studied with two first principles computer simulation techniques: path integral Monte Carlo simulation and density functional molecular dynamics. The simulations predict that the compressibility of helium is substantially increased by electronic excitations that are present in the hot fluid at thermodynamic equilibrium. A maximum compression ratio of 5.24(4)-fold the initial density was predicted for 360 GPa and 150,000 K. This result distinguishes helium from deuterium, for which simulations predicted a maximum compression ratio of 4.3(1). Hugoniot curves for statically precompressed samples are also discussed.     

Effect of disorder on the critical temperature of a dilute hard-sphere Gas

We have performed path integral Monte Carlo calculations to determine the effect of quenched disorder on the superfluid density of a dilute 3D hard-sphere gas. The disorder was introduced by locating hard cylinders randomly inside the simulation cell. Our results indicate that the disorder does not strongly affect the superfluid critical temperature. There is a reduction of rho(s)/rho with increasing disorder and with excluded volume for similar disorders and a possible change of universality class (as evidenced by the correlation length exponent) at high disorder. Comparison to experiments of helium in Vycor is made.     

Real-time path integral approach to nonequilibrium many-body quantum systems

A real-time path-integral Monte Carlo approach is developed to study the dynamics in a many-body quantum system coupled to a phonon background until reaching a nonequilibrium stationary state. The approach is based on augmenting an exact reduced equation for the evolution of the system in the interaction picture which is amenable to an efficient path integral (worldline) Monte Carlo approach. Results obtained for a model of inelastic tunneling spectroscopy reveal the applicability of the approach to a wide range of physically important regimes, including high (classical) and low (quantum) temperatures, and weak (perturbative) and strong electron-phonon couplings.