Showing papers on "Quantum Monte Carlo published in 2015"

Quantum Monte Carlo methods for nuclear physics

Abstract: Quantum Monte Carlo techniques aim at providing a description of complex quantum systems such as nuclei and nucleonic matter from first principles, i.e., realistic nuclear interactions and currents. The methods are similar to those used for many-electron systems in quantum chemistry and condensed matter physics, but are extended to include spin-isospin, tensor, spin-orbit, and three-body interactions. This review shows how to build the atomic nucleus from the ground up. Examples include the structure of light nuclei, electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter.

Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Abstract: Numerical results for ground state and excited state properties (energies, double occupancies, and Matsubara-axis self energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed node approximation, unrestricted coupled cluster theory, and multi-reference projected Hartree-Fock. Comparison of results obtained by different methods allows for the identification of uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic limit values is emphasized. Cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Abstract: Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary-field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed-node approximation, unrestricted coupled cluster theory, and multireference projected Hartree-Fock methods. Comparison of results obtained by different methods allows for the identification of uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic-limit values is emphasized. Cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus

Abstract: Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Quantum speedup of Monte Carlo methods

Abstract: Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently.

Hyperon puzzle: hints from quantum Monte Carlo calculations.

Abstract: The onset of hyperons in the core of neutron stars and the consequent softening of the equation of state have been questioned for a long time. Controversial theoretical predictions and recent astrophysical observations of neutron stars are the grounds for the so-called hyperon puzzle. We calculate the equation of state and the neutron star mass-radius relation of an infinite systems of neutrons and $\mathrm{\ensuremath{\Lambda}}$ particles by using the auxiliary field diffusion Monte Carlo algorithm. We find that the three-body hyperon-nucleon interaction plays a fundamental role in the softening of the equation of state and for the consequent reduction of the predicted maximum mass. We have considered two different models of three-body force that successfully describe the binding energy of medium mass hypernuclei. Our results indicate that they give dramatically different results on the maximum mass of neutron stars, not necessarily incompatible with the recent observation of very massive neutron stars. We conclude that stronger constraints on the hyperon-neutron force are necessary in order to properly assess the role of hyperons in neutron stars.

What is the Computational Value of Finite Range Tunneling

Abstract: Quantum annealing (QA) has been proposed as a quantum enhanced optimization heuristic exploiting tunneling. Here, we demonstrate how finite range tunneling can provide considerable computational advantage. For a crafted problem designed to have tall and narrow energy barriers separating local minima, the D-Wave 2X quantum annealer achieves significant runtime advantages relative to Simulated Annealing (SA). For instances with 945 variables, this results in a time-to-99%-success-probability that is $\sim 10^8$ times faster than SA running on a single processor core. We also compared physical QA with Quantum Monte Carlo (QMC), an algorithm that emulates quantum tunneling on classical processors. We observe a substantial constant overhead against physical QA: D-Wave 2X again runs up to $\sim 10^8$ times faster than an optimized implementation of QMC on a single core. We note that there exist heuristic classical algorithms that can solve most instances of Chimera structured problems in a timescale comparable to the D-Wave 2X. However, we believe that such solvers will become ineffective for the next generation of annealers currently being designed. To investigate whether finite range tunneling will also confer an advantage for problems of practical interest, we conduct numerical studies on binary optimization problems that cannot yet be represented on quantum hardware. For random instances of the number partitioning problem, we find numerically that QMC, as well as other algorithms designed to simulate QA, scale better than SA. We discuss the implications of these findings for the design of next generation quantum annealers.

Quantum versus classical annealing of Ising spin glasses

Abstract: Quantum annealers use quantum fluctuations to escape local minima and find low-energy configurations of a physical system. Strong evidence for superiority of quantum annealing (QA) has come from comparing QA implemented through quantum Monte Carlo (QMC) simulations to classical annealing. Motivated by recent experiments, we revisit the question of when quantum speedup may be expected. Although a better scaling is seen for QA in two-dimensional Ising spin glasses, this advantage is due to time discretization artifacts and measurements that are not possible on a physical quantum annealer. Simulations in the physically relevant continuous time limit, on the other hand, do not show superiority. Our results imply that care must be taken when using QMC simulations to assess the potential for quantum speedup.

Quantum Monte Carlo calculation of the binding energy of bilayer graphene.

Abstract: We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA-and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom, respectively. The out-of-plane zone-center optical phonon frequency predicted by our binding-energy curve is consistent with available experimental results. As well as assisting the modeling of interactions between graphene layers, our results will facilitate the development of van der Waals exchange-correlation functionals for density functional theory calculations.

Impurity in a Bose-Einstein condensate: Study of the attractive and repulsive branch using quantum Monte Carlo methods

Abstract: We investigate the properties of an impurity immersed in a dilute Bose gas at zero temperature using quantum Monte Carlo methods. The interactions between bosons are modeled by a hard-sphere potential with scattering length $a$, whereas the interactions between the impurity and the bosons are modeled by a short-range, square-well potential where both the sign and the strength of the scattering length $b$ can be varied by adjusting the well depth. We characterize the attractive and the repulsive polaron branch by calculating the binding energy and the effective mass of the impurity. Furthermore, we investigate the structural properties of the bath, such as the impurity-boson contact parameter and the change of the density profile around the impurity. At the unitary limit of the impurity-boson interaction, we find that the effective mass of the impurity remains smaller than twice its bare mass, while the binding energy scales with ${\ensuremath{\hbar}}^{2}{n}^{2/3}/m$, where $n$ is the density of the bath and $m$ is the common mass of the impurity and the bosons in the bath. The implications for the phase diagram of binary Bose-Bose mixtures at low concentrations are also discussed.

Fermionic quantum criticality in honeycomb and π -flux Hubbard models: Finite-size scaling of renormalization-group-invariant observables from quantum Monte Carlo

Abstract: We numerically investigate the critical behavior of the Hubbard model on the honeycomb and the $\ensuremath{\pi}$-flux lattice, which exhibits a direct transition from a Dirac semimetal to an antiferromagnetically ordered Mott insulator. We use projective auxiliary-field quantum Monte Carlo simulations and a careful finite-size scaling analysis that exploits approximately improved renormalization-group-invariant observables. This approach, which is successfully verified for the three-dimensional XY transition of the Kane-Mele-Hubbard model, allows us to extract estimates for the critical couplings and the critical exponents. The results confirm that the critical behavior for the semimetal to Mott insulator transition in the Hubbard model belongs to the Gross-Neveu-Heisenberg universality class on both lattices.

Solving the fermion sign problem in quantum Monte Carlo simulations by Majorana representation

Abstract: Much attention has been devoted recently to identify possible ways to overcome the notorious sign problem encountered in quantum Monte Carlo simulations. The authors of this paper propose a new method based on Majorana representation of complex fermions, which they dub Majorana Quantum Monte Carlo (MQMC). They find a class of SU(N) fermionic models which are sign-free in MQMC but cannot be solved with other available methods.

Molecular to atomic phase transition in hydrogen under high pressure.

Abstract: The metallization of high-pressure hydrogen, together with the associated molecular to atomic transition, is one of the most important problems in the field of high-pressure physics. It is also currently a matter of intense debate due to the existence of conflicting experimental reports on the observation of metallic hydrogen on a diamond-anvil cell. Theoretical calculations have typically relied on a mean-field description of electronic correlation through density functional theory, a theory with well-known limitations in the description of metal-insulator transitions. In fact, the predictions of the pressure-driven dissociation of molecules in high-pressure hydrogen by density functional theory is strongly affected by the chosen exchange-correlation functional. In this Letter, we use quantum Monte Carlo calculations to study the molecular to atomic transition in hydrogen. We obtain a transition pressure of 447(3) GPa, in excellent agreement with the best experimental estimate of the transition 450 GPa based on an extrapolation to zero band gap from experimental measurements. Additionally, we find that $C2/c$ is stable almost up to the molecular to atomic transition, in contrast to previous density functional theory (DFT) and $\mathrm{DFT}+\mathrm{quantum}$ Monte Carlo studies which predict large stability regimes for intermediary molecular phases.

Fate of the false Mott-Hubbard transition in two dimensions

Abstract: We have studied the impact of nonlocal electronic correlations at all length scales on the Mott-Hubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte Carlo, and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling, irrespective of the preformation of localized or short-range magnetic moments. This is the reason why the two-dimensional Hubbard model has a paramagnetic phase which is insulating at low enough temperatures for any (finite) interaction and no Mott-Hubbard transition is observed.

Computation of the correlated metal-insulator transition in vanadium dioxide from first principles.

Abstract: Vanadium dioxide (VO2) is a paradigmatic example of a strongly correlated system that undergoes a metal-insulator transition at a structural phase transition. To date, this transition has necessitated significant post hoc adjustments to theory in order to be described properly. Here we report standard state-of-the-art first principles quantum Monte Carlo (QMC) calculations of the structural dependence of the properties of VO2. Using this technique, we simulate the interactions between electrons explicitly, which allows for the metal-insulator transition to naturally emerge, importantly without ad hoc adjustments. The QMC calculations show that the structural transition directly causes the metal-insulator transition and a change in the coupling of vanadium spins. This change in the spin coupling results in a prediction of a momentum-independent magnetic excitation in the insulating state. While two-body correlations are important to set the stage for this transition, they do not change significantly when VO2 becomes an insulator. These results show that it is now possible to account for electron correlations in a quantitatively accurate way that is also specific to materials.

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

Abstract: These data support "Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures" published in Nature Communications: http://dx.doi.org/10.1038/ncomms8794

Stochastic Multiconfigurational Self-Consistent Field Theory.

Abstract: The multiconfigurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly correlated molecular problems. The limitation of the approach is generally given by the number of strongly correlated orbitals in the molecule, since its cost will grow exponentially with this number. We present a new multiconfigurational self-consistent field approach, wherein linear determinant coefficients of a multiconfigurational wave function are optimized via the stochastic full configuration interaction quantum Monte Carlo technique at greatly reduced computational cost, with nonlinear orbital rotation parameters updated variationally based on this sampled wave function. This extends this approach to strongly correlated systems with far larger active spaces than it is possible to treat via conventional means. By comparison with this traditional approach, we demonstrate that the introduction of stochastic noise in both the determinant amplitu...

An excited-state approach within full configuration interaction quantum Monte Carlo.

Abstract: We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available.

Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application.

Abstract: We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and present stochastic efficiencies for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable.

Quantum fluctuations in the BCS-BEC crossover of two-dimensional Fermi gases

Abstract: We present a theoretical study of the ground state of the BCS-BEC crossover in dilute two-dimensional Fermi gases. While the mean-field theory provides a simple and analytical equation of state, the pressure is equal to that of a noninteracting Fermi gas in the entire BCS-BEC crossover, which is not consistent with the features of a weakly interacting Bose condensate in the BEC limit and a weakly interacting Fermi liquid in the BCS limit. The inadequacy of the two-dimensional mean-field theory indicates that the quantum fluctuations are much more pronounced than those in three dimensions. In this work, we show that the inclusion of the Gaussian quantum fluctuations naturally recovers the above features in both the BEC and the BCS limits. In the BEC limit, the missing logarithmic dependence on the boson chemical potential is recovered by the quantum fluctuations. Near the quantum phase transition from the vacuum to the BEC phase, we compare our equation of state with the known grand canonical equation of state of two-dimensional Bose gases and determine the ratio of the composite boson scattering length ${a}_{B}$ to the fermion scattering length ${a}_{2\mathrm{D}}$. We find ${a}_{B}\ensuremath{\simeq}0.56{a}_{2\mathrm{D}}$, in good agreement with the exact four-body calculation. We compare our equation of state in the BCS-BEC crossover with recent results from the quantum Monte Carlo simulations and the experimental measurements and find good agreements.

Sequential Monte Carlo methods for Bayesian elliptic inverse problems

Abstract: In this article, we consider a Bayesian inverse problem associated to elliptic partial differential equations in two and three dimensions. This class of inverse problems is important in applications such as hydrology, but the complexity of the link function between unknown field and measurements can make it difficult to draw inference from the associated posterior. We prove that for this inverse problem a basic sequential Monte Carlo (SMC) method has a Monte Carlo rate of convergence with constants which are independent of the dimension of the discretization of the problem; indeed convergence of the SMC method is established in a function space setting. We also develop an enhancement of the SMC methods for inverse problems which were introduced in Kantas et al. (SIAM/ASA J Uncertain Quantif 2:464---489, 2014); the enhancement is designed to deal with the additional complexity of this elliptic inverse problem. The efficacy of the methodology and its desirable theoretical properties, are demonstrated for numerical examples in both two and three dimensions.

Interaction picture density matrix quantum Monte Carlo

Abstract: The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible.

Fermion-sign-free Majarana-quantum-Monte-Carlo studies of quantum critical phenomena of Dirac fermions in two dimensions

Abstract: Quantum critical phenomena may be qualitatively different when massless Dirac fermions are present at criticality. Using our recently-discovered fermion-sign-free Majorana quantum Monte Carlo method introduced by us in (Li et al 2015 Phys. Rev. B 91 241117), we investigate the quantum critical phenomena of spinless Dirac fermions at their charge-density-wave phase transitions on the honeycomb lattice having sites with largest L = 24. By finite-size scaling, we accurately obtain critical exponents of this so-called Gross–Neveu chiral-Ising universality class of two (two-component) Dirac fermions in 2+1D: , , and , which are qualitatively different from the mean-field results but are reasonably close to the ones obtained from renormalization group calculations.

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

Abstract: Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

Krylov-Projected Quantum Monte Carlo Method.

Abstract: We present an approach to the calculation of arbitrary spectral, thermal, and excited state properties within the full configuration interaction quzantum Monte Carlo framework. This is achieved via an unbiased projection of the Hamiltonian eigenvalue problem into a space of stochastically sampled Krylov vectors, thus, enabling the calculation of real-frequency spectral and thermal properties and avoiding explicit analytic continuation. We use this approach to calculate temperature-dependent properties and one- and two-body spectral functions for various Hubbard models, as well as isolated excited states in ab initio systems.

Comparing Monte Carlo methods for finding ground states of Ising spin glasses: Population annealing, simulated annealing, and parallel tempering.

Abstract: Population annealing is a Monte Carlo algorithm that marries features from simulated-annealing and parallel-tempering Monte Carlo. As such, it is ideal to overcome large energy barriers in the free-energy landscape while minimizing a Hamiltonian. Thus, population-annealing Monte Carlo can be used as a heuristic to solve combinatorial optimization problems. We illustrate the capabilities of population-annealing Monte Carlo by computing ground states of the three-dimensional Ising spin glass with Gaussian disorder, while comparing to simulated-annealing and parallel-tempering Monte Carlo. Our results suggest that population annealing Monte Carlo is significantly more efficient than simulated annealing but comparable to parallel-tempering Monte Carlo for finding spin-glass ground states.

Quantum Monte Carlo for correlated out-of-equilibrium nanoelectronic devices

Abstract: We present a simple, general purpose, quantum Monte-Carlo algorithm for out-of-equilibrium interacting nanoelectronics systems. It allows one to systematically compute the expansion of any physical observable (such as current or density) in powers of the electron-electron interaction coupling constant U. It is based on the out-of-equilibrium Keldysh Green's function formalism in real-time and corresponds to evaluating all the Feynman diagrams to a given order U n (up to n = 15 in the present work). A key idea is to explicitly sum over the Keldysh indices in order to enforce the unitarity of the time evolution. The coefficients of the expansion can easily be obtained for long time, stationary regimes, even at zero temperature. We then illustrate our approach with an application to the Anderson model, an archetype interacting mesoscopic system. We recover various results of the literature such as the spin susceptibility or the " Kondo ridge " in the current-voltage characteristics. In this case, we found the Monte-Carlo free of the sign problem even at zero temperature , in the stationary regime and in absence of particle-hole symmetry. The main limitation of the method is the lack of convergence of the expansion in U for large U , i.e. a mathematical property of the model rather than a limitation of the Monte-Carlo algorithm. Standard extrapolation methods of divergent series can be used to evaluate the series in the strong correlation regime.

Geometry dependence of the sign problem in quantum Monte Carlo simulations

Abstract: The sign problem is the fundamental limitation to quantum Monte Carlo simulations of the statistical mechanics of interacting fermions. Determinant quantum Monte Carlo (DQMC) is one of the leading methods to study lattice fermions, such as the Hubbard Hamiltonian, which describe strongly correlated phenomena including magnetism, metal-insulator transitions, and possibly exotic superconductivity. Here, we provide a comprehensive dataset on the geometry dependence of the DQMC sign problem for different densities, interaction strengths, temperatures, and spatial lattice sizes. We supplement these data with several observations concerning general trends in the data, including the dependence on spatial volume and how this can be probed by examining decoupled clusters, the scaling of the sign in the vicinity of a particle-hole symmetric point, and the correlation between the total sign and the signs for the individual spin species.