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Sample records for precision quantum monte

  1. Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

    Science.gov (United States)

    Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

    2017-10-01

    Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

  2. Off-diagonal expansion quantum Monte Carlo.

    Science.gov (United States)

    Albash, Tameem; Wagenbreth, Gene; Hen, Itay

    2017-12-01

    We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

  3. From Monte Carlo to Quantum Computation

    OpenAIRE

    Heinrich, Stefan

    2001-01-01

    Quantum computing was so far mainly concerned with discrete problems. Recently, E. Novak and the author studied quantum algorithms for high dimensional integration and dealt with the question, which advantages quantum computing can bring over classical deterministic or randomized methods for this type of problem. In this paper we give a short introduction to the basic ideas of quantum computing and survey recent results on high dimensional integration. We discuss connections to the Monte Carl...

  4. Frontiers of quantum Monte Carlo workshop: preface

    International Nuclear Information System (INIS)

    Gubernatis, J.E.

    1985-01-01

    The introductory remarks, table of contents, and list of attendees are presented from the proceedings of the conference, Frontiers of Quantum Monte Carlo, which appeared in the Journal of Statistical Physics

  5. Quantum Monte Carlo approaches for correlated systems

    CERN Document Server

    Becca, Federico

    2017-01-01

    Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book provides a comprehensive introduction to state-of-the-art quantum Monte Carlo techniques relevant for applications in correlated systems. Providing a clear overview of variational wave functions, and featuring a detailed presentation of stochastic samplings including Markov chains and Langevin dynamics, which are developed into a discussion of Monte Carlo methods. The variational technique is described, from foundations to a detailed description of its algorithms. Further topics discussed include optimisation techniques, real-time dynamics and projection methods, including Green's function, reptation and auxiliary-field Monte Carlo, from basic definitions to advanced algorithms for efficient codes, and the book concludes with recent developments on the continuum space. Quantum Monte Carlo Approaches for Correlated Systems provides an extensive reference ...

  6. Quantum mechanics and precision measurements

    International Nuclear Information System (INIS)

    Ramsey, N.F.

    1995-01-01

    The accuracies of measurements of almost all fundamental physical constants have increased by factors of about 10000 during the past 60 years. Although some of the improvements are due to greater care, most are due to new techniques based on quantum mechanics. Although the Heisenberg Uncertainty Principle often limits measurement accuracies, in many cases the validity of quantum mechanics makes possible the vastly improved measurement accuracies. Seven quantum features that have a profound influence on the science of measurements are: 1) Existence of discrete quantum states of energy. 2) Energy conservation in transitions between two states. 3) Electromagnetic radiation of frequency v is quantized with energy hv per quantum. 4) The identity principle. 5) The Heisenberg Uncertainty Principle. 6) Addition of probability amplitudes (not probabilities). 7) Wave and coherent phase phenomena. Of these seven quantum features, only the Heisenberg Uncertainty Principle limits the accuracy of measurements, and its effect is often negligibly small. The other six features make possible much more accurate measurements of quantum systems than with almost all classical systems. These effects are discussed and illustrated

  7. No-compromise reptation quantum Monte Carlo

    International Nuclear Information System (INIS)

    Yuen, W K; Farrar, Thomas J; Rothstein, Stuart M

    2007-01-01

    Since its publication, the reptation quantum Monte Carlo algorithm of Baroni and Moroni (1999 Phys. Rev. Lett. 82 4745) has been applied to several important problems in physics, but its mathematical foundations are not well understood. We show that their algorithm is not of typical Metropolis-Hastings type, and we specify conditions required for the generated Markov chain to be stationary and to converge to the intended distribution. The time-step bias may add up, and in many applications it is only the middle of a reptile that is the most important. Therefore, we propose an alternative, 'no-compromise reptation quantum Monte Carlo' to stabilize the middle of the reptile. (fast track communication)

  8. Quantum Monte Carlo calculations of light nuclei

    International Nuclear Information System (INIS)

    Pandharipande, V. R.

    1999-01-01

    Quantum Monte Carlo methods provide an essentially exact way to calculate various properties of nuclear bound, and low energy continuum states, from realistic models of nuclear interactions and currents. After a brief description of the methods and modern models of nuclear forces, we review the results obtained for all the bound, and some continuum states of up to eight nucleons. Various other applications of the methods are reviewed along with future prospects

  9. Quantum Monte Carlo for vibrating molecules

    International Nuclear Information System (INIS)

    Brown, W.R.; Lawrence Berkeley National Lab., CA

    1996-08-01

    Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H 2 O and C 3 vibrational states, using 7 PES's, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H 2 O and C 3 . In order to construct accurate trial wavefunctions for C 3 , the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C 3 the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C 3 PES's suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies

  10. Spectral functions from Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Silver, R.N.

    1989-01-01

    In his review, D. Scalapino identified two serious limitations on the application of Quantum Monte Carlo (QMC) methods to the models of interest in High T c Superconductivity (HTS). One is the ''sign problem''. The other is the ''analytic continuation problem'', which is how to extract electron spectral functions from QMC calculations of the imaginary time Green's functions. Through-out this Symposium on HTS, the spectral functions have been the focus for the discussion of normal state properties including the applicability of band theory, Fermi liquid theory, marginal Fermi liquids, and novel non-perturbative states. 5 refs., 1 fig

  11. Diffusion quantum Monte Carlo for molecules

    International Nuclear Information System (INIS)

    Lester, W.A. Jr.

    1986-07-01

    A quantum mechanical Monte Carlo method has been used for the treatment of molecular problems. The imaginary-time Schroedinger equation written with a shift in zero energy [E/sub T/ - V(R)] can be interpreted as a generalized diffusion equation with a position-dependent rate or branching term. Since diffusion is the continuum limit of a random walk, one may simulate the Schroedinger equation with a function psi (note, not psi 2 ) as a density of ''walks.'' The walks undergo an exponential birth and death as given by the rate term. 16 refs., 2 tabs

  12. Recommender engine for continuous-time quantum Monte Carlo methods

    Science.gov (United States)

    Huang, Li; Yang, Yi-feng; Wang, Lei

    2017-03-01

    Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

  13. Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.

    Science.gov (United States)

    Isakov, Sergei V; Mazzola, Guglielmo; Smelyanskiy, Vadim N; Jiang, Zhang; Boixo, Sergio; Neven, Hartmut; Troyer, Matthias

    2016-10-28

    The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), where Δ is the tunneling splitting (or equivalently the minimum spectral gap). An important consequence is that QMC simulations can be used to predict the performance of a quantum annealer for tunneling through a barrier. Furthermore, by using open instead of periodic boundary conditions in imaginary time, equivalent to a projector QMC algorithm, we obtain a quadratic speedup for QMC simulations, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.

  14. Closed-shell variational quantum Monte Carlo simulation for the ...

    African Journals Online (AJOL)

    Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code. ... Nigeria Journal of Pure and Applied Physics ... The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock (RHF) scheme.

  15. Quantum statistical Monte Carlo methods and applications to spin systems

    International Nuclear Information System (INIS)

    Suzuki, M.

    1986-01-01

    A short review is given concerning the quantum statistical Monte Carlo method based on the equivalence theorem that d-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 general 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

  16. Quantum Monte Carlo: Faster, More Reliable, And More Accurate

    Science.gov (United States)

    Anderson, Amos Gerald

    2010-06-01

    The Schrodinger Equation has been available for about 83 years, but today, we still strain to apply it accurately to molecules of interest. The difficulty is not theoretical in nature, but practical, since we're held back by lack of sufficient computing power. Consequently, effort is applied to find acceptable approximations to facilitate real time solutions. In the meantime, computer technology has begun rapidly advancing and changing the way we think about efficient algorithms. For those who can reorganize their formulas to take advantage of these changes and thereby lift some approximations, incredible new opportunities await. Over the last decade, we've seen the emergence of a new kind of computer processor, the graphics card. Designed to accelerate computer games by optimizing quantity instead of quality in processor, they have become of sufficient quality to be useful to some scientists. In this thesis, we explore the first known use of a graphics card to computational chemistry by rewriting our Quantum Monte Carlo software into the requisite "data parallel" formalism. We find that notwithstanding precision considerations, we are able to speed up our software by about a factor of 6. The success of a Quantum Monte Carlo calculation depends on more than just processing power. It also requires the scientist to carefully design the trial wavefunction used to guide simulated electrons. We have studied the use of Generalized Valence Bond wavefunctions to simply, and yet effectively, captured the essential static correlation in atoms and molecules. Furthermore, we have developed significantly improved two particle correlation functions, designed with both flexibility and simplicity considerations, representing an effective and reliable way to add the necessary dynamic correlation. Lastly, we present our method for stabilizing the statistical nature of the calculation, by manipulating configuration weights, thus facilitating efficient and robust calculations. Our

  17. Quantum Monte Carlo for atoms and molecules

    International Nuclear Information System (INIS)

    Barnett, R.N.

    1989-11-01

    The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H 2 , LiH, Li 2 , and H 2 O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li 2 , and H 2 O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations, the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions

  18. Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations

    Science.gov (United States)

    Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias

    2015-01-01

    Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.

  19. Quantum computational finance: Monte Carlo pricing of financial derivatives

    OpenAIRE

    Rebentrost, Patrick; Gupt, Brajesh; Bromley, Thomas R.

    2018-01-01

    Financial derivatives are contracts that can have a complex payoff dependent upon underlying benchmark assets. In this work, we present a quantum algorithm for the Monte Carlo pricing of financial derivatives. We show how the relevant probability distributions can be prepared in quantum superposition, the payoff functions can be implemented via quantum circuits, and the price of financial derivatives can be extracted via quantum measurements. We show how the amplitude estimation algorithm can...

  20. Pseudopotentials for quantum-Monte-Carlo-calculations

    International Nuclear Information System (INIS)

    Burkatzki, Mark Thomas

    2008-01-01

    The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)

  1. Understanding quantum tunneling using diffusion Monte Carlo simulations

    Science.gov (United States)

    Inack, E. M.; Giudici, G.; Parolini, T.; Santoro, G.; Pilati, S.

    2018-03-01

    In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent quantum-tunneling time, i.e., as 1 /Δ2 , where Δ is the tunneling gap. Since incoherent quantum tunneling is employed by quantum annealers (QAs) to solve optimization problems, this result suggests that there is no quantum advantage in using QAs with respect to quantum Monte Carlo (QMC) simulations. A counterexample is the recently introduced shamrock model (Andriyash and Amin, arXiv:1703.09277), where topological obstructions cause an exponential slowdown of the PIMC tunneling dynamics with respect to incoherent quantum tunneling, leaving open the possibility for potential quantum speedup, even for stoquastic models. In this work we investigate the tunneling time of projective QMC simulations based on the diffusion Monte Carlo (DMC) algorithm without guiding functions, showing that it scales as 1 /Δ , i.e., even more favorably than the incoherent quantum-tunneling time, both in a simple ferromagnetic system and in the more challenging shamrock model. However, a careful comparison between the DMC ground-state energies and the exact solution available for the transverse-field Ising chain indicates an exponential scaling of the computational cost required to keep a fixed relative error as the system size increases.

  2. Quantum Monte Carlo calculations with chiral effective field theory interactions

    Energy Technology Data Exchange (ETDEWEB)

    Tews, Ingo

    2015-10-12

    The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By

  3. Proceedings of the conference on frontiers of Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Gubernatis, J.E.

    1986-01-01

    This journal of conference proceedings includes papers on topics such as: computers and science; Quantum Monte Carlo; condensed matter physics (with papers including the statistical error of Green's Function Monte Carlo, a study of Trotter-like approximations, simulations of the Hubbard model, and stochastic simulation of fermions); chemistry (including papers on quantum simulations of aqueous systems, fourier path integral methods, and a study of electron solvation in polar solvents using path integral calculations); atomic molecular and nuclear physics; high-energy physics, and advanced computer designs

  4. Monte Carlo studies of nuclei and quantum liquid drops

    International Nuclear Information System (INIS)

    Pandharipande, V.R.; Pieper, S.C.

    1989-01-01

    The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs

  5. Monte Carlo studies of nuclei and quantum liquid drops

    Energy Technology Data Exchange (ETDEWEB)

    Pandharipande, V.R.; Pieper, S.C.

    1989-01-01

    The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs.

  6. Dielectric response of periodic systems from quantum Monte Carlo calculations.

    Science.gov (United States)

    Umari, P; Willamson, A J; Galli, Giulia; Marzari, Nicola

    2005-11-11

    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.

  7. Motion and gravity effects in the precision of quantum clocks.

    Science.gov (United States)

    Lindkvist, Joel; Sabín, Carlos; Johansson, Göran; Fuentes, Ivette

    2015-05-19

    We show that motion and gravity affect the precision of quantum clocks. We consider a localised quantum field as a fundamental model of a quantum clock moving in spacetime and show that its state is modified due to changes in acceleration. By computing the quantum Fisher information we determine how relativistic motion modifies the ultimate bound in the precision of the measurement of time. While in the absence of motion the squeezed vacuum is the ideal state for time estimation, we find that it is highly sensitive to the motion-induced degradation of the quantum Fisher information. We show that coherent states are generally more resilient to this degradation and that in the case of very low initial number of photons, the optimal precision can be even increased by motion. These results can be tested with current technology by using superconducting resonators with tunable boundary conditions.

  8. Simulation of quantum systems by the tomography Monte Carlo method

    International Nuclear Information System (INIS)

    Bogdanov, Yu I

    2007-01-01

    A new method of statistical simulation of quantum systems is presented which is based on the generation of data by the Monte Carlo method and their purposeful tomography with the energy minimisation. The numerical solution of the problem is based on the optimisation of the target functional providing a compromise between the maximisation of the statistical likelihood function and the energy minimisation. The method does not involve complicated and ill-posed multidimensional computational procedures and can be used to calculate the wave functions and energies of the ground and excited stationary sates of complex quantum systems. The applications of the method are illustrated. (fifth seminar in memory of d.n. klyshko)

  9. Continuum variational and diffusion quantum Monte Carlo calculations

    International Nuclear Information System (INIS)

    Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P

    2010-01-01

    This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)

  10. Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models

    Science.gov (United States)

    Sato, Toshihiro; Assaad, Fakher F.; Grover, Tarun

    2018-03-01

    The absence of the negative sign problem in quantum Monte Carlo simulations of spin and fermion systems has different origins. World-line based algorithms for spins require positivity of matrix elements whereas auxiliary field approaches for fermions depend on symmetries such as particle-hole symmetry. For negative-sign-free spin and fermionic systems, we show that one can formulate a negative-sign-free auxiliary field quantum Monte Carlo algorithm that allows Kondo coupling of fermions with the spins. Using this general approach, we study a half-filled Kondo lattice model on the honeycomb lattice with geometric frustration. In addition to the conventional Kondo insulator and antiferromagnetically ordered phases, we find a partial Kondo screened state where spins are selectively screened so as to alleviate frustration, and the lattice rotation symmetry is broken nematically.

  11. Molecular physics and chemistry applications of quantum Monte Carlo

    International Nuclear Information System (INIS)

    Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.

    1985-09-01

    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 Schroedinger 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 - , H 2 , N, and N 2 . 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 H 2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs

  12. Quantum Monte Carlo simulations for high-Tc superconductors

    International Nuclear Information System (INIS)

    Muramatsu, A.; Dopf, G.; Wagner, J.; Dieterich, P.; Hanke, W.

    1992-01-01

    Quantum Monte Carlo simulations for a multi-band model of high-Tc superconductors are reviewed with special emphasis on the comparison of different observabels with experiments. It is shown that a give parameter set of the three-band Hubbard model leads to a consistent description of normal-state propteries as well as pairing correlation function for the copper-oxide superconductors as a function of doping and temperature. (orig.)

  13. Precision of quantum tomographic detection of radiation

    Energy Technology Data Exchange (ETDEWEB)

    D' Ariano, G.M. (Dipartimento di Fisica ' ' Alessandro Volta' ' , Via A. Bassi 6, I-27100, Pavia (Italy) Istituto Nazionale di Fisica Nucleare, Sezione di Pavia, Via A. Bassi 6, I-27100, Pavia (Italy)); Macchiavello, Chiara (Dipartimento di Fisica ' ' Alessandro Volta' ' , Via A. Bassi 6, I-27100, Pavia (Italy)); Paris, M.G.A. (Dipartimento di Fisica ' ' Alessandro Volta' ' , Via A. Bassi 6, I-27100, Pavia (Italy))

    1994-11-21

    Homodyne tomography provides an experimental technique for reconstructing the density matrix of the radiation field. Here we analyze the tomographic precision in recovering observables like the photon number, the quadrature, and the phase. We show that tomographic reconstruction, despite providing a complete characterization of the state of the field, is generally much less efficient than conventional detection techniques. ((orig.))

  14. Precision of quantum tomographic detection of radiation

    International Nuclear Information System (INIS)

    D'Ariano, G.M.; Macchiavello, Chiara; Paris, M.G.A.

    1994-01-01

    Homodyne tomography provides an experimental technique for reconstructing the density matrix of the radiation field. Here we analyze the tomographic precision in recovering observables like the photon number, the quadrature, and the phase. We show that tomographic reconstruction, despite providing a complete characterization of the state of the field, is generally much less efficient than conventional detection techniques. ((orig.))

  15. Continuous-time quantum Monte Carlo impurity solvers

    Science.gov (United States)

    Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

    2011-04-01

    Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states. Program summaryProgram title: dmft Catalogue identifier: AEIL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: ALPS LIBRARY LICENSE version 1.1 No. of lines in distributed program, including test data, etc.: 899 806 No. of bytes in distributed program, including test data, etc.: 32 153 916 Distribution format: tar.gz Programming language: C++ Operating system: The ALPS libraries have been tested on the following platforms and compilers: Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher) MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0) IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers Compaq Tru64 UNIX with Compq C++ Compiler (cxx) SGI IRIX with MIPSpro C++ Compiler (CC) HP-UX with HP C++ Compiler (aCC) Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher) RAM: 10 MB-1 GB Classification: 7.3 External routines: ALPS [1], BLAS/LAPACK, HDF5 Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as

  16. A study of potential energy curves from the model space quantum Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Ohtsuka, Yuhki; Ten-no, Seiichiro, E-mail: tenno@cs.kobe-u.ac.jp [Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501 (Japan)

    2015-12-07

    We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.

  17. Effect of phantom dimension variation on Monte Carlo simulation speed and precision

    International Nuclear Information System (INIS)

    Lin Hui; Xu Yuanying; Xu Liangfeng; Li Guoli; Jiang Jia

    2007-01-01

    There is a correlation between Monte Carlo simulation speed and the phantom dimension. The effect of the phantom dimension on the Monte Carlo simulation speed and precision was studied based on a fast Monte Carlo code DPM. The results showed that when the thickness of the phantom was reduced, the efficiency would increase exponentially without compromise of its precision except for the position at the tailor. When the width of the phantom was reduced to outside the penumbra, the effect on the efficiency would be neglectable. However when it was reduced to within the penumbra, the efficiency would be increased at some extent without precision loss. This result was applied to a clinic head case, and the remarkable increased efficiency was acquired. (authors)

  18. A precise error bound for quantum phase estimation.

    Directory of Open Access Journals (Sweden)

    James M Chappell

    Full Text Available Quantum phase estimation is one of the key algorithms in the field of quantum computing, but up until now, only approximate expressions have been derived for the probability of error. We revisit these derivations, and find that by ensuring symmetry in the error definitions, an exact formula can be found. This new approach may also have value in solving other related problems in quantum computing, where an expected error is calculated. Expressions for two special cases of the formula are also developed, in the limit as the number of qubits in the quantum computer approaches infinity and in the limit as the extra added qubits to improve reliability goes to infinity. It is found that this formula is useful in validating computer simulations of the phase estimation procedure and in avoiding the overestimation of the number of qubits required in order to achieve a given reliability. This formula thus brings improved precision in the design of quantum computers.

  19. Monte Carlo study of quantum number retention in hadron jets

    International Nuclear Information System (INIS)

    Hayward, S.K.; Weiss, N.

    1992-01-01

    We present a Monte Carlo study in which we used weighted quantum numbers of hadron jets in an attempt to identify the parent parton of these jets. Two-jet events produced by e + e- annihilation were studied using the Lund Monte Carlo program. It was found that the sign of the charge of the leading parton could be determined in a majority of events and that the quark jet could be distinguished from the antiquark jet in a majority of events containing baryons. A careful selection of a subset of the events by making cuts on the value of these weighted quantum numbers increased significantly the accuracy with which both the charge and the baryon number of the leading parton could be determined. Some success was also made in differentiating light-quark from heavy-quark events and in determining the leading quark flavor in the light-quark events. Unfortunately quantum number retention does not differentiate gluon jets from quark jets. The consequences of this for three-jet events and for jet identification in other reactions is discussed

  20. Engineering local optimality in quantum Monte Carlo algorithms

    Science.gov (United States)

    Pollet, Lode; Van Houcke, Kris; Rombouts, Stefan M. A.

    2007-08-01

    Quantum Monte Carlo algorithms based on a world-line representation such as the worm algorithm and the directed loop algorithm are among the most powerful numerical techniques for the simulation of non-frustrated spin models and of bosonic models. Both algorithms work in the grand-canonical ensemble and can have a winding number larger than zero. However, they retain a lot of intrinsic degrees of freedom which can be used to optimize the algorithm. We let us guide by the rigorous statements on the globally optimal form of Markov chain Monte Carlo simulations in order to devise a locally optimal formulation of the worm algorithm while incorporating ideas from the directed loop algorithm. We provide numerical examples for the soft-core Bose-Hubbard model and various spin- S models.

  1. Graphics Processing Unit Accelerated Hirsch-Fye Quantum Monte Carlo

    Science.gov (United States)

    Moore, Conrad; Abu Asal, Sameer; Rajagoplan, Kaushik; Poliakoff, David; Caprino, Joseph; Tomko, Karen; Thakur, Bhupender; Yang, Shuxiang; Moreno, Juana; Jarrell, Mark

    2012-02-01

    In Dynamical Mean Field Theory and its cluster extensions, such as the Dynamic Cluster Algorithm, the bottleneck of the algorithm is solving the self-consistency equations with an impurity solver. Hirsch-Fye Quantum Monte Carlo is one of the most commonly used impurity and cluster solvers. This work implements optimizations of the algorithm, such as enabling large data re-use, suitable for the Graphics Processing Unit (GPU) architecture. The GPU's sheer number of concurrent parallel computations and large bandwidth to many shared memories takes advantage of the inherent parallelism in the Green function update and measurement routines, and can substantially improve the efficiency of the Hirsch-Fye impurity solver.

  2. Exceptional points and quantum correlations in precise measurements

    International Nuclear Information System (INIS)

    Thilagam, A

    2012-01-01

    We examine the physical manifestations of exceptional points and passage times in a two-level system which is subjected to quantum measurements and which admits a non-Hermitian description. Using an effective Hamiltonian acting in the two-dimensional space spanned by the evolving initial and final states, the effects of highly precise quantum measurements in which the monitoring device interferes significantly with the evolution dynamics of the monitored two-level system is analyzed. The dynamics of a multipartite system consisting of the two-level system, a source of external potential and the measurement device is examined using correlation measures such as entanglement and non-classical quantum correlations. Results show that the quantum correlations between the monitored (monitoring) systems is considerably decreased (increased) as the measurement precision nears the exceptional point, at which the passage time is half of the measurement duration. The results indicate that the underlying mechanism by which the non-classical correlations of quantum systems are transferred from one subsystem to another may be better revealed via use of geometric approaches. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Quantum physics with non-Hermitian operators’. (paper)

  3. Geometrically Constructed Markov Chain Monte Carlo Study of Quantum Spin-phonon Complex Systems

    Science.gov (United States)

    Suwa, Hidemaro

    2013-03-01

    We have developed novel Monte Carlo methods for precisely calculating quantum spin-boson models and investigated the critical phenomena of the spin-Peierls systems. Three significant methods are presented. The first is a new optimization algorithm of the Markov chain transition kernel based on the geometric weight allocation. This algorithm, for the first time, satisfies the total balance generally without imposing the detailed balance and always minimizes the average rejection rate, being better than the Metropolis algorithm. The second is the extension of the worm (directed-loop) algorithm to non-conserved particles, which cannot be treated efficiently by the conventional methods. The third is the combination with the level spectroscopy. Proposing a new gap estimator, we are successful in eliminating the systematic error of the conventional moment method. Then we have elucidated the phase diagram and the universality class of the one-dimensional XXZ spin-Peierls system. The criticality is totally consistent with the J1 -J2 model, an effective model in the antiadiabatic limit. Through this research, we have succeeded in investigating the critical phenomena of the effectively frustrated quantum spin system by the quantum Monte Carlo method without the negative sign. JSPS Postdoctoral Fellow for Research Abroad

  4. Performance of quantum Monte Carlo for calculating molecular bond lengths

    Energy Technology Data Exchange (ETDEWEB)

    Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)

    2016-03-28

    This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

  5. Analytic continuation of quantum Monte Carlo data. Stochastic sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Ghanem, Khaldoon; Koch, Erik [Institute for Advanced Simulation, Forschungszentrum Juelich, 52425 Juelich (Germany)

    2016-07-01

    We apply Bayesian inference to the analytic continuation of quantum Monte Carlo (QMC) data from the imaginary axis to the real axis. Demanding a proper functional Bayesian formulation of any analytic continuation method leads naturally to the stochastic sampling method (StochS) as the Bayesian method with the simplest prior, while it excludes the maximum entropy method and Tikhonov regularization. We present a new efficient algorithm for performing StochS that reduces computational times by orders of magnitude in comparison to earlier StochS methods. We apply the new algorithm to a wide variety of typical test cases: spectral functions and susceptibilities from DMFT and lattice QMC calculations. Results show that StochS performs well and is able to resolve sharp features in the spectrum.

  6. Extending Strong Scaling of Quantum Monte Carlo to the Exascale

    Science.gov (United States)

    Shulenburger, Luke; Baczewski, Andrew; Luo, Ye; Romero, Nichols; Kent, Paul

    Quantum Monte Carlo is one of the most accurate and most computationally expensive methods for solving the electronic structure problem. In spite of its significant computational expense, its massively parallel nature is ideally suited to petascale computers which have enabled a wide range of applications to relatively large molecular and extended systems. Exascale capabilities have the potential to enable the application of QMC to significantly larger systems, capturing much of the complexity of real materials such as defects and impurities. However, both memory and computational demands will require significant changes to current algorithms to realize this possibility. This talk will detail both the causes of the problem and potential solutions. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corp, a wholly owned subsidiary of Lockheed Martin Corp, for the US Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.

  7. Neutron monitor generated data distributions in quantum variational Monte Carlo

    Science.gov (United States)

    Kussainov, A. S.; Pya, N.

    2016-08-01

    We have assessed the potential applications of the neutron monitor hardware as random number generator for normal and uniform distributions. The data tables from the acquisition channels with no extreme changes in the signal level were chosen as the retrospective model. The stochastic component was extracted by fitting the raw data with splines and then subtracting the fit. Scaling the extracted data to zero mean and variance of one is sufficient to obtain a stable standard normal random variate. Distributions under consideration pass all available normality tests. Inverse transform sampling is suggested to use as a source of the uniform random numbers. Variational Monte Carlo method for quantum harmonic oscillator was used to test the quality of our random numbers. If the data delivery rate is of importance and the conventional one minute resolution neutron count is insufficient, we could always settle for an efficient seed generator to feed into the faster algorithmic random number generator or create a buffer.

  8. Monte Carlo simulations of quantum systems on massively parallel supercomputers

    International Nuclear Information System (INIS)

    Ding, H.Q.

    1993-01-01

    A large class of quantum physics applications uses operator representations that are discrete integers by nature. This class includes magnetic properties of solids, interacting bosons modeling superfluids and Cooper pairs in superconductors, and Hubbard models for strongly correlated electrons systems. This kind of application typically uses integer data representations and the resulting algorithms are dominated entirely by integer operations. The authors implemented an efficient algorithm for one such application on the Intel Touchstone Delta and iPSC/860. The algorithm uses a multispin coding technique which allows significant data compactification and efficient vectorization of Monte Carlo updates. The algorithm regularly switches between two data decompositions, corresponding naturally to different Monte Carlo updating processes and observable measurements such that only nearest-neighbor communications are needed within a given decomposition. On 128 nodes of Intel Delta, this algorithm updates 183 million spins per second (compared to 21 million on CM-2 and 6.2 million on a Cray Y-MP). A systematic performance analysis shows a better than 90% efficiency in the parallel implementation

  9. Binocular optical axis parallelism detection precision analysis based on Monte Carlo method

    Science.gov (United States)

    Ying, Jiaju; Liu, Bingqi

    2018-02-01

    According to the working principle of the binocular photoelectric instrument optical axis parallelism digital calibration instrument, and in view of all components of the instrument, the various factors affect the system precision is analyzed, and then precision analysis model is established. Based on the error distribution, Monte Carlo method is used to analyze the relationship between the comprehensive error and the change of the center coordinate of the circle target image. The method can further guide the error distribution, optimize control the factors which have greater influence on the comprehensive error, and improve the measurement accuracy of the optical axis parallelism digital calibration instrument.

  10. Monte Carlo study of one hole in a quantum antiferromagnet

    International Nuclear Information System (INIS)

    Sorella, S.

    1992-01-01

    Using the standard Quantum Monte Carlo technique for the Hubbard model, I present here a numerical investigation of the hole propagation in a Quantum Antiferromagnet. The calculation is very well stabilized, using selected sized systems and special use of the trial wavefunction that satisfy the close shell condition in presence of an arbitrarily weak Zeeman magnetic field, vanishing in the thermodynamic limit. In this paper the author investigates the question of vanishing or nonvanishing quasiparticle weight, in order to clarify whether the Mott insulator should behave just as conventional insulator with an upper and lower Hubbard band. By comparing the present finite size scaling with several techniques predicting a finite quasiparticle weight the data seem more consistent with a vanishing quasiparticle weight, i.e., as recently suggested by P.W. Anderson the Hubbard-Mott insulator should be characterized by non-trivial excitations which cannot be interpreted in a simple quasi-particle picture. However it cannot be excluded, based only on numerical grounds, that a very small but non vanishing quasiparticle weight should survive in the thermodynamic limit

  11. Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters

    Science.gov (United States)

    Esler, Kenneth

    2011-03-01

    Quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting the properties of matter from fundamental principles, combining very high accuracy with extreme parallel scalability. By solving the many-body Schrödinger equation through a stochastic projection, it achieves greater accuracy than mean-field methods and better scaling with system size than quantum chemical methods, enabling scientific discovery across a broad spectrum of disciplines. In recent years, graphics processing units (GPUs) have provided a high-performance and low-cost new approach to scientific computing, and GPU-based supercomputers are now among the fastest in the world. The multiple forms of parallelism afforded by QMC algorithms make the method an ideal candidate for acceleration in the many-core paradigm. We present the results of porting the QMCPACK code to run on GPU clusters using the NVIDIA CUDA platform. Using mixed precision on GPUs and MPI for intercommunication, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core CPUs alone, while reproducing the double-precision CPU results within statistical error. We discuss the algorithm modifications necessary to achieve good performance on this heterogeneous architecture and present the results of applying our code to molecules and bulk materials. Supported by the U.S. DOE under Contract No. DOE-DE-FG05-08OR23336 and by the NSF under No. 0904572.

  12. Quantum Monte Carlo for electronic structure: Recent developments and applications

    International Nuclear Information System (INIS)

    Rodriguez, M.M.S.; Lawrence Berkeley Lab., CA

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function's nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2 H and C 2 H 2 . The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included

  13. Quantum Monte Carlo Calculations Applied to Magnetic Molecules

    International Nuclear Information System (INIS)

    Larry Engelhardt

    2006-01-01

    We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these

  14. Quantum Monte Carlo Calculations Applied to Magnetic Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Engelhardt, Larry [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these

  15. Low field Monte-Carlo calculations in heterojunctions and quantum wells

    NARCIS (Netherlands)

    Hall, van P.J.; Rooij, de R.; Wolter, J.H.

    1990-01-01

    We present results of low-field Monte-Carlo calculations and compare them with experimental results. The negative absolute mobility of minority electrons in p-type quantum wells, as found in recent experiments, is described quite well.

  16. Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kwon, Yongkyung, E-mail: ykwon@konkuk.ac.kr [Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 143-701 (Korea, Republic of); Kim, Jeongnim, E-mail: jnkim@ornl.gov [Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2014-03-21

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.

  17. Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hyeondeok [Konkuk University, South Korea; Kang, Sinabro [Konkuk University, South Korea; Koo, Jahyun [Konkuk University, South Korea; Lee, Hoonkyung [Konkuk University, South Korea; Kim, Jeongnim [ORNL; Kwon, Yongkyung [Konkuk University, South Korea

    2014-01-01

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.

  18. Quantum Monte Carlo studies of superfluid Fermi gases

    International Nuclear Information System (INIS)

    Chang, S.Y.; Pandharipande, V.R.; Carlson, J.; Schmidt, K.E.

    2004-01-01

    We report results of quantum Monte Carlo calculations of the ground state of dilute Fermi gases with attractive short-range two-body interactions. The strength of the interaction is varied to study different pairing regimes which are characterized by the product of the s-wave scattering length and the Fermi wave vector, ak F . We report results for the ground-state energy, the pairing gap Δ, and the quasiparticle spectrum. In the weak-coupling regime, 1/ak F FG . When a>0, the interaction is strong enough to form bound molecules with energy E mol . For 1/ak F > or approx. 0.5, we find that weakly interacting composite bosons are formed in the superfluid gas with Δ and gas energy per particle approaching E mol /2. In this region, we seem to have Bose-Einstein condensation (BEC) of molecules. The behavior of the energy and the gap in the BCS-to-BEC transition region, -0.5 F <0.5, is discussed

  19. Pseudopotentials for quantum-Monte-Carlo-calculations; Pseudopotentiale fuer Quanten-Monte-Carlo-Rechnungen

    Energy Technology Data Exchange (ETDEWEB)

    Burkatzki, Mark Thomas

    2008-07-01

    The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)

  20. Quest for precision in hadronic cross sections at low energy: Monte Carlo tools vs. experimental data

    Energy Technology Data Exchange (ETDEWEB)

    Actis, S [Paul-Scherrer-Institute Wuerenlingen and Villigen, Villigen (Switzerland); Arbuzov, A [Joint Institute for Nuclear Research, Dubna (Russian Federation). Bogoliubov Lab. of Theoretical Physics; Balossini, G [Pavia Univ. (Italy). Dipt. di Fisica Nucleare e Teorica; INFN, Pavia [IT; and others

    2009-12-15

    We present the achievements of the last years of the experimental and theoretical groups working on hadronic cross section measurements at the low energy e{sup +}e{sup -} colliders in Beijing, Frascati, Ithaca, Novosibirsk, Stanford and Tsukuba and on {tau} decays. We sketch the prospects in these fields for the years to come. We emphasise the status and the precision of the Monte Carlo generators used to analyse the hadronic cross section measurements obtained as well with energy scans as with radiative return, to determine luminosities and {tau} decays. The radiative corrections fully or approximately implemented in the various codes and the contribution of the vacuum polarisation are discussed. (orig.)

  1. Quest for precision in hadronic cross sections at low energy: Monte Carlo tools vs. experimental data

    International Nuclear Information System (INIS)

    Actis, S.; Arbuzov, A.

    2009-12-01

    We present the achievements of the last years of the experimental and theoretical groups working on hadronic cross section measurements at the low energy e + e - colliders in Beijing, Frascati, Ithaca, Novosibirsk, Stanford and Tsukuba and on τ decays. We sketch the prospects in these fields for the years to come. We emphasise the status and the precision of the Monte Carlo generators used to analyse the hadronic cross section measurements obtained as well with energy scans as with radiative return, to determine luminosities and τ decays. The radiative corrections fully or approximately implemented in the various codes and the contribution of the vacuum polarisation are discussed. (orig.)

  2. Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Christov, Ivan P., E-mail: ivan.christov@phys.uni-sofia.bg

    2016-08-15

    In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.

  3. Quantum Monte Carlo for electronic structure: Recent developments and applications

    Energy Technology Data Exchange (ETDEWEB)

    Rodriquez, Maria Milagos Soto [Lawrence Berkeley Lab. and Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C2H and C2H2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is

  4. Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory

    NARCIS (Netherlands)

    Amovilli, Claudio; Filippi, Claudia; Floris, Franca Maria

    2008-01-01

    We present a novel formulation based on quantum Monte Carlo techniques for the treatment of volume polarization due to quantum mechanical penetration of the solute charge density in the solvent domain. The method allows to accurately solve Poisson’s equation of the solvation model coupled with the

  5. Atomically precise cluster catalysis towards quantum controlled catalysts

    International Nuclear Information System (INIS)

    Watanabe, Yoshihide

    2014-01-01

    Catalysis of atomically precise clusters supported on a substrate is reviewed in relation to the type of reactions. The catalytic activity of supported clusters has generally been discussed in terms of electronic structure. Several lines of evidence have indicated that the electronic structure of clusters and the geometry of clusters on a support, including the accompanying cluster-support interaction, are strongly correlated with catalytic activity. The electronic states of small clusters would be easily affected by cluster–support interactions. Several studies have suggested that it is possible to tune the electronic structure through atomic control of the cluster size. It is promising to tune not only the number of cluster atoms, but also the hybridization between the electronic states of the adsorbed reactant molecules and clusters in order to realize a quantum-controlled catalyst. (review)

  6. Precise Control of Quantum Confinement in Cesium Lead Halide Perovskite Quantum Dots via Thermodynamic Equilibrium.

    Science.gov (United States)

    Dong, Yitong; Qiao, Tian; Kim, Doyun; Parobek, David; Rossi, Daniel; Son, Dong Hee

    2018-05-09

    Cesium lead halide (CsPbX 3 ) nanocrystals have emerged as a new family of materials that can outperform the existing semiconductor nanocrystals due to their superb optical and charge-transport properties. However, the lack of a robust method for producing quantum dots with controlled size and high ensemble uniformity has been one of the major obstacles in exploring the useful properties of excitons in zero-dimensional nanostructures of CsPbX 3 . Here, we report a new synthesis approach that enables the precise control of the size based on the equilibrium rather than kinetics, producing CsPbX 3 quantum dots nearly free of heterogeneous broadening in their exciton luminescence. The high level of size control and ensemble uniformity achieved here will open the door to harnessing the benefits of excitons in CsPbX 3 quantum dots for photonic and energy-harvesting applications.

  7. Qualification of a Monte Carlo model of photon beams of a Lilac Elekta Precise

    International Nuclear Information System (INIS)

    Linares R, H. M.; Laguardia, R. A.; Lara M, E.

    2014-08-01

    For the simulation of the accelerator head the parameters determination that characterize the electrons primary beam that affect in the target is a step that involves a fundamental role in the precision of the Monte Carlo calculations. Applying the proposed methodology by Pena et al. [2007], in this work was carried out the qualification of the photon beams (6 MV and 15 MV) of an accelerator Elekta Precise, using the Monte Carlo code EGSnrc. The influence exerted by the characteristics of the electrons primary beam on the distribution of absorbed dose for the two energy of this equipment was studied. Using different mid energy combinations and FWHM of the electrons primary beam was calculated the dose deposited in a segmented water mannequin with its surface to 100 cm of the source. Starting from the deposited dose in the mannequin the dose curves in depth and dose profiles to different depths were built. These curves were compared with measured values in a similar experimental arrangement to the carried out simulation, applying acceptability criteria based on confidence intervals [Venselaar et al. 2001]. The dose profiles for small fields were like it was expected, to be strongly influenced by the radial distribution (FWHM). The energy/FWHM combinations that better reproduce the experimental curves of each photon beam were determined. One time determined the best combination (5.75 MeV/2 mm and 11.25 MeV/2 mm, respectively) was used for the generation of the phase spaces and the field factors calculation. A good correspondence was obtained between the simulations and the measurements for a wide range of field sizes, as well as for different types of detectors, being all the results inside of the tolerance margins. (author)

  8. An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism

    Energy Technology Data Exchange (ETDEWEB)

    Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Nedjalkov, M. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Institute for Microelectronics, TU Wien, Gußhausstraße 27-29/E360, 1040 Wien (Austria); Dimov, I. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria)

    2015-05-12

    The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H{sub 2} molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future.

  9. An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism

    International Nuclear Information System (INIS)

    Sellier, J.M.; Nedjalkov, M.; Dimov, I.

    2015-01-01

    The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H 2 molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future

  10. STRONG CORRELATIONS AND ELECTRON-PHONON COUPLING IN HIGH-TEMPERATURE SUPERCONDUCTORS - A QUANTUM MONTE-CARLO STUDY

    NARCIS (Netherlands)

    MORGENSTERN, [No Value; FRICK, M; VONDERLINDEN, W

    We present quantum simulation studies for a system of strongly correlated fermions coupled to local anharmonic phonons. The Monte Carlo calculations are based on a generalized version of the Projector Quantum Monte Carlo Method allowing a simultaneous treatment of fermions and dynamical phonons. The

  11. H + H2 reaction barrier: A fixed-node quantum Monte Carlo study

    International Nuclear Information System (INIS)

    Barnett, R.N.; Reynolds, P.J.; Lester, W.A. Jr.

    1985-01-01

    The classical barrier height for the H+H 2 exchange reaction, as well as the energies at two other points along the reaction path, are calculated using fixed-node quantum Monte Carlo (FNQMC). Several single-determinant importance functions are used at the saddle point in order to relate the quality of the importance function to the accuracy and precision of the final result. The computed barrier is an upper bound since the energy of H and of H 2 is obtained exactly by FNQMC. Our best upper bound (9.70 +- 0.13 kcal/mol) has a mean within 0.1 kcal/mol of the presumed exact value. This best bound is obtained with a single determinant, double-zeta basis importance function. Contrary to experience with expansion methods, it is found that an importance function with a basis set of near Hartree--Fock quality, as well as one derived from a spin-unrestricted SCF calculation, are among the least efficient and least accurate of the importance functions used. Specifically, a nodal surface appearing in the lowest energy molecular orbital in these functions apparently increases the FNQMC energy. The FNQMC energy at the two other points along the reaction path is found to agree with the most accurate CI results of Liu to within statistical error

  12. Quantum Monte Carlo diagonalization method as a variational calculation

    International Nuclear Information System (INIS)

    Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio.

    1997-01-01

    A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)

  13. Comparison between a diagrammatic theory for the BCS-BEC crossover and quantum Monte Carlo results

    International Nuclear Information System (INIS)

    Pieri, P.; Pisani, L.; Strinati, G.C.

    2005-01-01

    Predictions for the chemical potential and the excitation gap recently obtained by our diagrammatic theory for the Bardeen-Cooper-Schreiffer-Bose-Einstein Condensation crossover in the superfluid phase are compared with quantum Monte Carlo results at zero temperature now available in the literature. A remarkable agreement is found between the results obtained by the two approaches

  14. Solvent effects on excited-state structures: A quantum Monte Carlo and density functional study

    NARCIS (Netherlands)

    Guareschi, R.; Floris, F.M.; Amovilli, C.; Filippi, Claudia

    2014-01-01

    We present the first application of quantum Monte Carlo (QMC) in its variational flavor combined with the polarizable continuum model (PCM) to perform excited-state geometry optimization in solution. Our implementation of the PCM model is based on a reaction field that includes both volume and

  15. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    NARCIS (Netherlands)

    Floris, F.M.; Filippi, Claudia; Amovilli, C.

    2014-01-01

    We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to

  16. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

    NARCIS (Netherlands)

    Filippi, Claudia; Assaraf, R.; Moroni, S.

    2016-01-01

    We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the

  17. Application of the perturbation series expansion quantum Monte Carlo method to multiorbital systems having Hund's coupling

    International Nuclear Information System (INIS)

    Sakai, Shiro; Arita, Ryotaro; Aoki, Hideo

    2006-01-01

    We propose a new quantum Monte Carlo method especially intended to couple with the dynamical mean-field theory. The algorithm is not only much more efficient than the conventional Hirsch-Fye algorithm, but is applicable to multiorbital systems having an SU(2)-symmetric Hund's coupling as well

  18. Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data

    International Nuclear Information System (INIS)

    Gubernatis, J.E.; Bonca, J.; Jarrell, M.

    1995-01-01

    We present brief description of how methods of Bayesian inference are used to obtain real frequency information by the analytic continuation of imaginary-time quantum Monte Carlo data. We present the procedure we used, which is due to R. K. Bryan, and summarize several bottleneck issues

  19. Improved Green’s function measurement for hybridization expansion quantum Monte Carlo

    Czech Academy of Sciences Publication Activity Database

    Augustinský, Pavel; Kuneš, Jan

    2013-01-01

    Roč. 184, č. 9 (2013), s. 2119-2126 ISSN 0010-4655 Institutional support: RVO:68378271 Keywords : continuous time quantum Monte Carlo method * Green function estimator Subject RIV: BE - Theoretical Physics Impact factor: 2.407, year: 2013

  20. Analytic continuation of quantum Monte Carlo data by stochastic analytical inference.

    Science.gov (United States)

    Fuchs, Sebastian; Pruschke, Thomas; Jarrell, Mark

    2010-05-01

    We present an algorithm for the analytic continuation of imaginary-time quantum Monte Carlo data which is strictly based on principles of Bayesian statistical inference. Within this framework we are able to obtain an explicit expression for the calculation of a weighted average over possible energy spectra, which can be evaluated by standard Monte Carlo simulations, yielding as by-product also the distribution function as function of the regularization parameter. Our algorithm thus avoids the usual ad hoc assumptions introduced in similar algorithms to fix the regularization parameter. We apply the algorithm to imaginary-time quantum Monte Carlo data and compare the resulting energy spectra with those from a standard maximum-entropy calculation.

  1. Kinetic Monte Carlo simulation of growth of Ge quantum dot multilayers with amorphous matrix

    Energy Technology Data Exchange (ETDEWEB)

    Endres, Jan, E-mail: endres.jan@gmail.com; Holý, Václav; Daniš, Stanislav [Charles University, Faculty of Mathematics and Physics (Czech Republic); Buljan, Maja [Ruđer Bošković Institute (Croatia)

    2017-04-15

    Kinetic Monte Carlo method is used to simulate the growth of germanium quantum dot multilayers with amorphous matrix. We modified a model for self-assembled growth of quantum dots in crystalline matrix for the case of the amorphous one. The surface morphology given as hills above the buried dots is the main driving force for the ordering of the quantum dots. In the simulations, we observed a short-range self-ordering in the lateral direction. The ordering in lateral and vertical direction depends strongly on the surface morphology, mostly on the strength how the deposited material replicates previous surfaces.

  2. Quantum Monte Carlo studies in Hamiltonian lattice gauge theory

    International Nuclear Information System (INIS)

    Hamer, C.J.; Samaras, M.; Bursill, R.J.

    2000-01-01

    Full text: The application of Monte Carlo methods to the 'Hamiltonian' formulation of lattice gauge theory has been somewhat neglected, and lags at least ten years behind the classical Monte Carlo simulations of Euclidean lattice gauge theory. We have applied a Green's Function Monte Carlo algorithm to lattice Yang-Mills theories in the Hamiltonian formulation, combined with a 'forward-walking' technique to estimate expectation values and correlation functions. In this approach, one represents the wave function in configuration space by a discrete ensemble of random walkers, and application of the time development operator is simulated by a diffusion and branching process. The approach has been used to estimate the ground-state energy and Wilson loop values in the U(1) theory in (2+1)D, and the SU(3) Yang-Mills theory in (3+1)D. The finite-size scaling behaviour has been explored, and agrees with the predictions of effective Lagrangian theory, and weak-coupling expansions. Crude estimates of the string tension are derived, which agree with previous results at intermediate couplings; but more accurate results for larger loops will be required to establish scaling behaviour at weak couplings. A drawback to this method is that it is necessary to introduce a 'trial' or 'guiding wave function' to guide the walkers towards the most probable regions of configuration space, in order to achieve convergence and accuracy. The 'forward-walking' estimates should be independent of this guidance, but in fact for the SU(3) case they turn out to be sensitive to the choice of trial wave function. It would be preferable to use some sort of Metropolis algorithm instead to produce a correct distribution of walkers: this may point in the direction of a Path Integral Monte Carlo approach

  3. Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

    Energy Technology Data Exchange (ETDEWEB)

    Lang, Thomas C.

    2010-12-16

    In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

  4. Automating methods to improve precision in Monte-Carlo event generation for particle colliders

    International Nuclear Information System (INIS)

    Gleisberg, Tanju

    2008-01-01

    The subject of this thesis was the development of tools for the automated calculation of exact matrix elements, which are a key for the systematic improvement of precision and confidence for theoretical predictions. Part I of this thesis concentrates on the calculations of cross sections at tree level. A number of extensions have been implemented in the matrix element generator AMEGIC++, namely new interaction models such as effective loop-induced couplings of the Higgs boson with massless gauge bosons, required for a number of channels for the Higgs boson search at LHC and anomalous gauge couplings, parameterizing a number of models beyond th SM. Further a special treatment to deal with complicated decay chains of heavy particles has been constructed. A significant effort went into the implementation of methods to push the limits on particle multiplicities. Two recursive methods have been implemented, the Cachazo-Svrcek-Witten recursion and the colour dressed Berends-Giele recursion. For the latter the new module COMIX has been added to the SHERPA framework. The Monte-Carlo phase space integration techniques have been completely revised, which led to significantly reduced statistical error estimates when calculating cross sections and a greatly improved unweighting efficiency for the event generation. Special integration methods have been developed to cope with the newly accessible final states. The event generation framework SHERPA directly benefits from those new developments, improving the precision and the efficiency. Part II was addressed to the automation of QCD calculations at next-to-leading order. A code has been developed, that, for the first time fully automates the real correction part of a NLO calculation. To calculate the correction for a m-parton process obeying the Catani-Seymour dipole subtraction method the following components are provided: 1. the corresponding m+1-parton tree level matrix elements, 2. a number dipole subtraction terms to remove

  5. Automating methods to improve precision in Monte-Carlo event generation for particle colliders

    Energy Technology Data Exchange (ETDEWEB)

    Gleisberg, Tanju

    2008-07-01

    The subject of this thesis was the development of tools for the automated calculation of exact matrix elements, which are a key for the systematic improvement of precision and confidence for theoretical predictions. Part I of this thesis concentrates on the calculations of cross sections at tree level. A number of extensions have been implemented in the matrix element generator AMEGIC++, namely new interaction models such as effective loop-induced couplings of the Higgs boson with massless gauge bosons, required for a number of channels for the Higgs boson search at LHC and anomalous gauge couplings, parameterizing a number of models beyond th SM. Further a special treatment to deal with complicated decay chains of heavy particles has been constructed. A significant effort went into the implementation of methods to push the limits on particle multiplicities. Two recursive methods have been implemented, the Cachazo-Svrcek-Witten recursion and the colour dressed Berends-Giele recursion. For the latter the new module COMIX has been added to the SHERPA framework. The Monte-Carlo phase space integration techniques have been completely revised, which led to significantly reduced statistical error estimates when calculating cross sections and a greatly improved unweighting efficiency for the event generation. Special integration methods have been developed to cope with the newly accessible final states. The event generation framework SHERPA directly benefits from those new developments, improving the precision and the efficiency. Part II was addressed to the automation of QCD calculations at next-to-leading order. A code has been developed, that, for the first time fully automates the real correction part of a NLO calculation. To calculate the correction for a m-parton process obeying the Catani-Seymour dipole subtraction method the following components are provided: 1. the corresponding m+1-parton tree level matrix elements, 2. a number dipole subtraction terms to remove

  6. Random number generators tested on quantum Monte Carlo simulations.

    Science.gov (United States)

    Hongo, Kenta; Maezono, Ryo; Miura, Kenichi

    2010-08-01

    We have tested and compared several (pseudo) random number generators (RNGs) applied to a practical application, ground state energy calculations of molecules using variational and diffusion Monte Carlo metheds. A new multiple recursive generator with 8th-order recursion (MRG8) and the Mersenne twister generator (MT19937) are tested and compared with the RANLUX generator with five luxury levels (RANLUX-[0-4]). Both MRG8 and MT19937 are proven to give the same total energy as that evaluated with RANLUX-4 (highest luxury level) within the statistical error bars with less computational cost to generate the sequence. We also tested the notorious implementation of linear congruential generator (LCG), RANDU, for comparison. (c) 2010 Wiley Periodicals, Inc.

  7. Fidelity Susceptibility Made Simple: A Unified Quantum Monte Carlo Approach

    Directory of Open Access Journals (Sweden)

    Lei Wang

    2015-07-01

    Full Text Available The fidelity susceptibility is a general purpose probe of phase transitions. With its origin in quantum information and in the differential geometry perspective of quantum states, the fidelity susceptibility can indicate the presence of a phase transition without prior knowledge of the local order parameter, as well as reveal the universal properties of a critical point. The wide applicability of the fidelity susceptibility to quantum many-body systems is, however, hindered by the limited computational tools to evaluate it. We present a generic, efficient, and elegant approach to compute the fidelity susceptibility of correlated fermions, bosons, and quantum spin systems in a broad range of quantum Monte Carlo methods. It can be applied to both the ground-state and nonzero-temperature cases. The Monte Carlo estimator has a simple yet universal form, which can be efficiently evaluated in simulations. We demonstrate the power of this approach with applications to the Bose-Hubbard model, the spin-1/2 XXZ model, and use it to examine the hypothetical intermediate spin-liquid phase in the Hubbard model on the honeycomb lattice.

  8. Quantum Monte Carlo simulation for S=1 Heisenberg model with uniaxial anisotropy

    International Nuclear Information System (INIS)

    Tsukamoto, Mitsuaki; Batista, Cristian; Kawashima, Naoki

    2007-01-01

    We perform quantum Monte Carlo simulations for S=1 Heisenberg model with an uniaxial anisotropy. The system exhibits a phase transition as we vary the anisotropy and a long range order appears at a finite temperature when the exchange interaction J is comparable to the uniaxial anisotropy D. We investigate quantum critical phenomena of this model and obtain the line of the phase transition which approaches a power-law with logarithmic corrections at low temperature. We derive the form of logarithmic corrections analytically and compare it to our simulation results

  9. Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project

    Directory of Open Access Journals (Sweden)

    J. S. Spencer

    2015-11-01

    Full Text Available The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communication.

  10. A Pipelined and Parallel Architecture for Quantum Monte Carlo Simulations on FPGAs

    Directory of Open Access Journals (Sweden)

    Akila Gothandaraman

    2010-01-01

    Full Text Available Recent advances in Field-Programmable Gate Array (FPGA technology make reconfigurable computing using FPGAs an attractive platform for accelerating scientific applications. We develop a deeply pipelined and parallel architecture for Quantum Monte Carlo simulations using FPGAs. Quantum Monte Carlo simulations enable us to obtain the structural and energetic properties of atomic clusters. We experiment with different pipeline structures for each component of the design and develop a deeply pipelined architecture that provides the best performance in terms of achievable clock rate, while at the same time has a modest use of the FPGA resources. We discuss the details of the pipelined and generic architecture that is used to obtain the potential energy and wave function of a cluster of atoms.

  11. Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

    Science.gov (United States)

    Belozerov, A. S.; Leonov, I.; Anisimov, V. I.

    2013-03-01

    We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic α iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction.

  12. Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

    2014-01-01

    Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems

  13. Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Departments of Physics and Astronomy, University College London, Thomas Young Center, London Centre for Nanotechnology, London WC1E 6BT (United Kingdom); Cohen, R. E. [Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution for Science, Washington, DC 20015 (United States); Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333 (Germany); Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2016-08-14

    We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P2{sub 1}/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P2{sub 1}/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.

  14. Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

    Science.gov (United States)

    Azadi, Sam; Kühne, T. D.

    2018-05-01

    The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

  15. Determinantal and worldline quantum Monte Carlo methods for many-body systems

    International Nuclear Information System (INIS)

    Vekic, M.; White, S.R.

    1993-01-01

    We examine three different quantum Monte Carlo methods for studying systems of interacting particles. The determinantal quantum Monte Carlo method is compared to two different worldline simulations. The first worldline method consists of a simulation carried out in the real-space basis, while the second method is implemented using as basis the eigenstates of the Hamiltonian on blocks of the two-dimensional lattice. We look, in particular, at the Hubbard model on a 4x4 lattice with periodic boundary conditions. The block method is superior to the real-space method in terms of the computational cost of the simulation, but shows a much worse negative sign problem. For larger values of U and away from half-filling it is found that the real-space method can provide results at lower temperatures than the determinantal method. We show that the sign problem in the block method can be slightly improved by an appropriate choice of basis

  16. Extracting the Single-Particle Gap in Carbon Nanotubes with Lattice Quantum Monte Carlo

    Directory of Open Access Journals (Sweden)

    Berkowitz Evan

    2018-01-01

    Full Text Available We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path integral formalism and use methods developed within the lattice QCD community for our numerical work and compare our results to empirical data of the Anti-Ferromagnetic Mott Insulating gap in large diameter tubes.

  17. Flat-histogram methods in quantum Monte Carlo simulations: Application to the t-J model

    International Nuclear Information System (INIS)

    Diamantis, Nikolaos G.; Manousakis, Efstratios

    2016-01-01

    We discuss that flat-histogram techniques can be appropriately applied in the sampling of quantum Monte Carlo simulation in order to improve the statistical quality of the results at long imaginary time or low excitation energy. Typical imaginary-time correlation functions calculated in quantum Monte Carlo are subject to exponentially growing errors as the range of imaginary time grows and this smears the information on the low energy excitations. We show that we can extract the low energy physics by modifying the Monte Carlo sampling technique to one in which configurations which contribute to making the histogram of certain quantities flat are promoted. We apply the diagrammatic Monte Carlo (diag-MC) method to the motion of a single hole in the t-J model and we show that the implementation of flat-histogram techniques allows us to calculate the Green's function in a wide range of imaginary-time. In addition, we show that applying the flat-histogram technique alleviates the “sign”-problem associated with the simulation of the single-hole Green's function at long imaginary time. (paper)

  18. Quantum Monte-Carlo programming for atoms, molecules, clusters, and solids

    International Nuclear Information System (INIS)

    Schattke, Wolfgang; Diez Muino, Ricardo

    2013-01-01

    This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The book is unique, because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual. The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.

  19. Precision tests of quantum chromodynamics and the standard model

    International Nuclear Information System (INIS)

    Brodsky, S.J.; Lu, H.J.

    1995-06-01

    The authors discuss three topics relevant to testing the Standard Model to high precision: commensurate scale relations, which relate observables to each other in perturbation theory without renormalization scale or scheme ambiguity, the relationship of compositeness to anomalous moments, and new methods for measuring the anomalous magnetic and quadrupole moments of the W and Z

  20. High-efficiency wavefunction updates for large scale Quantum Monte Carlo

    Science.gov (United States)

    Kent, Paul; McDaniel, Tyler; Li, Ying Wai; D'Azevedo, Ed

    Within ab intio Quantum Monte Carlo (QMC) simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunctions. The evaluation of each Monte Carlo move requires finding the determinant of a dense matrix, which is traditionally iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. For calculations with thousands of electrons, this operation dominates the execution profile. We propose a novel rank- k delayed update scheme. This strategy enables probability evaluation for multiple successive Monte Carlo moves, with application of accepted moves to the matrices delayed until after a predetermined number of moves, k. Accepted events grouped in this manner are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency. This procedure does not change the underlying Monte Carlo sampling or the sampling efficiency. For large systems and algorithms such as diffusion Monte Carlo where the acceptance ratio is high, order of magnitude speedups can be obtained on both multi-core CPU and on GPUs, making this algorithm highly advantageous for current petascale and future exascale computations.

  1. Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project.

    Energy Technology Data Exchange (ETDEWEB)

    Kim, J; Ceperley, D M; Purwanto, W; Walter, E J; Krakauer, H; Zhang, S W; Kent, P.R. C; Hennig, R G; Umrigar, C; Bajdich, M; Kolorenc, J; Mitas, L

    2008-10-01

    Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting of the properties of matter from fundamental principles. By solving the Schrodinger equation through a stochastic projection, it achieves the greatest accuracy and reliability of methods available for physical systems containing more than a few quantum particles. QMC enjoys scaling favorable to quantum chemical methods, with a computational effort which grows with the second or third power of system size. This accuracy and scalability has enabled scientific discovery across a broad spectrum of disciplines. The current methods perform very efficiently at the terascale. The quantum Monte Carlo Endstation project is a collaborative effort among researchers in the field to develop a new generation of algorithms, and their efficient implementations, which will take advantage of the upcoming petaflop architectures. Some aspects of these developments are discussed here. These tools will expand the accuracy, efficiency and range of QMC applicability and enable us to tackle challenges which are currently out of reach. The methods will be applied to several important problems including electronic and structural properties of water, transition metal oxides, nanosystems and ultracold atoms.

  2. Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaoyao [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Hall, Randall W. [Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901 (United States); Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Löffler, Frank [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2016-01-07

    The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H{sub 2}O, N{sub 2}, and F{sub 2} molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.

  3. Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaoyao [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Hall, Randall W. [Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901, USA; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Löffler, Frank [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Kowalski, Karol [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Moreno, Juana [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA

    2016-01-07

    The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.

  4. Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems

    International Nuclear Information System (INIS)

    Ma, Xiaoyao; Hall, Randall W.; Löffler, Frank; Kowalski, Karol; Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana

    2016-01-01

    The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H 2 O, N 2 , and F 2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem

  5. QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

    Science.gov (United States)

    Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Chandler Bennett, M.; Berrill, Mark A.; Blunt, Nick S.; Josué Landinez Borda, Edgar; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay, Raymond C., III; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M. Graham; Luo, Ye; Malone, Fionn D.; Martin, Richard M.; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A. R.; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; ChangMo Yang, D.; Yang, Yubo; Zhang, Shuai; Zhao, Luning

    2018-05-01

    QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

  6. Nonexistence of a universal quantum machine to examine the precision of unknown quantum states

    International Nuclear Information System (INIS)

    Pang, Shengshi; Wu, Shengjun; Chen, Zeng-Bing

    2011-01-01

    In this work, we reveal a type of impossibility discovered in our recent research which forbids comparing the closeness of multiple unknown quantum states with any nontrivial threshold in a perfect or unambiguous way. This impossibility is distinct from the existing impossibilities in that it is a ''collective'' impossibility on multiple quantum states; most other ''no-go'' theorems are concerned with only one single state each time, i.e., it is an impossibility on a nonlocal quantum operation. This impossibility may provide new insight into the nature of quantum mechanics, and it implies more limitations on quantum information tasks than the existing no-go theorems.

  7. Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

    Science.gov (United States)

    McDaniel, T.; D'Azevedo, E. F.; Li, Y. W.; Wong, K.; Kent, P. R. C.

    2017-11-01

    Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is, therefore, formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with an application of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. This procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo, where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi-core central processing units and graphical processing units.

  8. Linear and Non-Linear Dielectric Response of Periodic Systems from Quantum Monte Carlo

    Science.gov (United States)

    Umari, Paolo

    2006-03-01

    We present a novel approach that allows 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 wavefunction, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence. The polarization is sampled through forward-walking. This approach has been validated for the case of the polarizability of an isolated hydrogen atom, and then applied to a periodic system. We then calculate the linear susceptibility and second-order hyper-susceptibility of molecular-hydrogen chains whith different bond-length alternations, and assess the quality of nodal surfaces derived from density-functional theory or from Hartree-Fock. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.P. Umari, A.J. Williamson, G. Galli, and N. MarzariPhys. Rev. Lett. 95, 207602 (2005).

  9. Quantum Monte Carlo studies of a metallic spin-density wave transition

    Energy Technology Data Exchange (ETDEWEB)

    Gerlach, Max Henner

    2017-01-20

    Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.

  10. Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Molecules and Solids

    Energy Technology Data Exchange (ETDEWEB)

    Chang, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Morales, M. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-11-10

    We propose a method of implementing projected wave functions for second-quantized auxiliary-field quantum Monte Carlo (AFQMC) techniques. The method is based on expressing the two-body projector as one-body terms coupled to binary Ising fields. To benchmark the method, we choose to study the two-dimensional (2D) one-band Hubbard model with repulsive interactions using the constrained-path MC (CPMC). The CPMC uses a trial wave function to guide the random walks so that the so-called fermion sign problem can be eliminated. The trial wave function also serves as the importance function in Monte Carlo sampling. As such, the quality of the trial wave function has a direct impact to the efficiency and accuracy of the simulations.

  11. Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Molecules and Solids

    International Nuclear Information System (INIS)

    Chang, C.; Morales, M. A.

    2016-01-01

    We propose a method of implementing projected wave functions for second-quantized auxiliary-field quantum Monte Carlo (AFQMC) techniques. The method is based on expressing the two-body projector as one-body terms coupled to binary Ising fields. To benchmark the method, we choose to study the two-dimensional (2D) one-band Hubbard model with repulsive interactions using the constrained-path MC (CPMC). The CPMC uses a trial wave function to guide the random walks so that the so-called fermion sign problem can be eliminated. The trial wave function also serves as the importance function in Monte Carlo sampling. As such, the quality of the trial wave function has a direct impact to the efficiency and accuracy of the simulations.

  12. Multiscale Monte Carlo algorithms in statistical mechanics and quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Lauwers, P G

    1990-12-01

    Conventional Monte Carlo simulation algorithms for models in statistical mechanics and quantum field theory are afflicted by problems caused by their locality. They become highly inefficient if investigations of critical or nearly-critical systems, i.e., systems with important large scale phenomena, are undertaken. We present two types of multiscale approaches that alleveate problems of this kind: Stochastic cluster algorithms and multigrid Monte Carlo simulation algorithms. Another formidable computational problem in simulations of phenomenologically relevant field theories with fermions is the need for frequently inverting the Dirac operator. This inversion can be accelerated considerably by means of deterministic multigrid methods, very similar to the ones used for the numerical solution of differential equations. (orig.).

  13. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

    Vigor, W A; Spencer, J S; Bearpark, M J; Thom, A J W

    2016-03-07

    Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree-Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.

  14. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Vigor, W. A.; Bearpark, M. J. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Spencer, J. S. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thom, A. J. W. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)

    2016-03-07

    Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree–Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.

  15. Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

    Science.gov (United States)

    Alfè, D; Bartók, A P; Csányi, G; Gillan, M J

    2013-06-14

    We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

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

    International Nuclear Information System (INIS)

    Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo

    2015-01-01

    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

  17. Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains.

    Science.gov (United States)

    Umari, P; Marzari, Nicola

    2009-09-07

    We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic polarization as a function of applied finite electric field--an approach we recently introduced and made possible by the use of a Berry-phase, many-body electric-enthalpy functional. Calculated susceptibilities and hypersusceptibilities are found to be in excellent agreement with the best estimates available from quantum chemistry--usually extrapolations to the infinite-chain limit of calculations for chains of finite length. It is found that while exchange effects dominate the proper description of the susceptibilities, second hypersusceptibilities are greatly affected by electronic correlations. We also assess how different approximations to the nodal surface of the many-body wave function affect the accuracy of the calculated susceptibilities.

  18. The FLUKA code for application of Monte Carlo methods to promote high precision ion beam therapy

    CERN Document Server

    Parodi, K; Cerutti, F; Ferrari, A; Mairani, A; Paganetti, H; Sommerer, F

    2010-01-01

    Monte Carlo (MC) methods are increasingly being utilized to support several aspects of commissioning and clinical operation of ion beam therapy facilities. In this contribution two emerging areas of MC applications are outlined. The value of MC modeling to promote accurate treatment planning is addressed via examples of application of the FLUKA code to proton and carbon ion therapy at the Heidelberg Ion Beam Therapy Center in Heidelberg, Germany, and at the Proton Therapy Center of Massachusetts General Hospital (MGH) Boston, USA. These include generation of basic data for input into the treatment planning system (TPS) and validation of the TPS analytical pencil-beam dose computations. Moreover, we review the implementation of PET/CT (Positron-Emission-Tomography / Computed- Tomography) imaging for in-vivo verification of proton therapy at MGH. Here, MC is used to calculate irradiation-induced positron-emitter production in tissue for comparison with the +-activity measurement in order to infer indirect infor...

  19. Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

    International Nuclear Information System (INIS)

    Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo

    2014-01-01

    In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory

  20. Qualification of a Monte Carlo model of photon beams of a Lilac Elekta Precise; Habilitacion de un modelo Monte Carlo de haces de fotones de un linac Elekta Precise

    Energy Technology Data Exchange (ETDEWEB)

    Linares R, H. M.; Laguardia, R. A. [Instituto Superior de Tecnologias y Ciencias Aplicadas, Av. Salvador Allende Esq. Luaces, Quinta de los Molinos, Plaza de la Revolucion, 10600 La Habana (Cuba); Lara M, E., E-mail: elier@inor.sld.cu [Instituto Nacional de Oncologia y Radioterapia, Av. 29 y E. Vedado, 10400 La Habana (Cuba)

    2014-08-15

    For the simulation of the accelerator head the parameters determination that characterize the electrons primary beam that affect in the target is a step that involves a fundamental role in the precision of the Monte Carlo calculations. Applying the proposed methodology by Pena et al. [2007], in this work was carried out the qualification of the photon beams (6 MV and 15 MV) of an accelerator Elekta Precise, using the Monte Carlo code EGSnrc. The influence exerted by the characteristics of the electrons primary beam on the distribution of absorbed dose for the two energy of this equipment was studied. Using different mid energy combinations and FWHM of the electrons primary beam was calculated the dose deposited in a segmented water mannequin with its surface to 100 cm of the source. Starting from the deposited dose in the mannequin the dose curves in depth and dose profiles to different depths were built. These curves were compared with measured values in a similar experimental arrangement to the carried out simulation, applying acceptability criteria based on confidence intervals [Venselaar et al. 2001]. The dose profiles for small fields were like it was expected, to be strongly influenced by the radial distribution (FWHM). The energy/FWHM combinations that better reproduce the experimental curves of each photon beam were determined. One time determined the best combination (5.75 MeV/2 mm and 11.25 MeV/2 mm, respectively) was used for the generation of the phase spaces and the field factors calculation. A good correspondence was obtained between the simulations and the measurements for a wide range of field sizes, as well as for different types of detectors, being all the results inside of the tolerance margins. (author)

  1. Improving the precision and accuracy of Mont Carlo simulation in positron emission tomography

    International Nuclear Information System (INIS)

    Picard, Y.; Thompson, C.J.; Marrett, S.

    1992-01-01

    This paper reports that most of the gamma-rays generated following positron annihilation in subjects undergoing PET studied never reach the detectors of a positron imaging device. Similarly, simulations of PET systems waste considerable time generating events which will never be detected. Simulation efficiency (in terms of detected photon pairs per CPU second) can be improved by generating only rays whose angular distribution gives them a reasonable chance of ultimate detection. For many events in which the original rays are directed generally towards the detectors, the precision of the final simulation can be improved by recycling them without reseeding the random number generator, giving them a second or greater chance of being detected. For simulation programs which cascade the simulation process into source, collimator, and detection phases, recycling can improve the precision of the simulation without requiring larger files of events from the source distribution simulation phase

  2. Optimal experiment design for quantum state tomography: Fair, precise, and minimal tomography

    International Nuclear Information System (INIS)

    Nunn, J.; Smith, B. J.; Puentes, G.; Walmsley, I. A.; Lundeen, J. S.

    2010-01-01

    Given an experimental setup and a fixed number of measurements, how should one take data to optimally reconstruct the state of a quantum system? The problem of optimal experiment design (OED) for quantum state tomography was first broached by Kosut et al.[R. Kosut, I. Walmsley, and H. Rabitz, e-print arXiv:quant-ph/0411093 (2004)]. Here we provide efficient numerical algorithms for finding the optimal design, and analytic results for the case of 'minimal tomography'. We also introduce the average OED, which is independent of the state to be reconstructed, and the optimal design for tomography (ODT), which minimizes tomographic bias. Monte Carlo simulations confirm the utility of our results for qubits. Finally, we adapt our approach to deal with constrained techniques such as maximum-likelihood estimation. We find that these are less amenable to optimization than cruder reconstruction methods, such as linear inversion.

  3. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

    International Nuclear Information System (INIS)

    Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

    2015-01-01

    Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T c = 1.3128 ± 0.0016, ρ c = 0.316 ± 0.004, and p c = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ t ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r cut = 3.5σ yield T c and p c that are higher by 0.2% and 1.4% than simulations with r cut = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r cut = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various

  4. Scaling analysis and instantons for thermally assisted tunneling and quantum Monte Carlo simulations

    Science.gov (United States)

    Jiang, Zhang; Smelyanskiy, Vadim N.; Isakov, Sergei V.; Boixo, Sergio; Mazzola, Guglielmo; Troyer, Matthias; Neven, Hartmut

    2017-01-01

    We develop an instantonic calculus to derive an analytical expression for the thermally assisted tunneling decay rate of a metastable state in a fully connected quantum spin model. The tunneling decay problem can be mapped onto the Kramers escape problem of a classical random dynamical field. This dynamical field is simulated efficiently by path-integral quantum Monte Carlo (QMC). We show analytically that the exponential scaling with the number of spins of the thermally assisted quantum tunneling rate and the escape rate of the QMC process are identical. We relate this effect to the existence of a dominant instantonic tunneling path. The instanton trajectory is described by nonlinear dynamical mean-field theory equations for a single-site magnetization vector, which we solve exactly. Finally, we derive scaling relations for the "spiky" barrier shape when the spin tunneling and QMC rates scale polynomially with the number of spins N while a purely classical over-the-barrier activation rate scales exponentially with N .

  5. SU-F-T-368: Improved HPGe Detector Precise Efficiency Calibration with Monte Carlo Simulations and Radioactive Sources

    Energy Technology Data Exchange (ETDEWEB)

    Zhai, Y. John [Vanderbilt University, Vanderbilt-Ingram Cancer Center, Nashville, TN 37232 (United States)

    2016-06-15

    Purpose: To obtain an improved precise gamma efficiency calibration curve of HPGe (High Purity Germanium) detector with a new comprehensive approach. Methods: Both of radioactive sources and Monte Carlo simulation (CYLTRAN) are used to determine HPGe gamma efficiency for energy range of 0–8 MeV. The HPGe is a GMX coaxial 280 cm{sup 3} N-type 70% gamma detector. Using Momentum Achromat Recoil Spectrometer (MARS) at the K500 superconducting cyclotron of Texas A&M University, the radioactive nucleus {sup 24} Al was produced and separated. This nucleus has positron decays followed by gamma transitions up to 8 MeV from {sup 24} Mg excited states which is used to do HPGe efficiency calibration. Results: With {sup 24} Al gamma energy spectrum up to 8MeV, the efficiency for γ ray 7.07 MeV at 4.9 cm distance away from the radioactive source {sup 24} Al was obtained at a value of 0.194(4)%, by carefully considering various factors such as positron annihilation, peak summing effect, beta detector efficiency and internal conversion effect. The Monte Carlo simulation (CYLTRAN) gave a value of 0.189%, which was in agreement with the experimental measurements. Applying to different energy points, then a precise efficiency calibration curve of HPGe detector up to 7.07 MeV at 4.9 cm distance away from the source {sup 24} Al was obtained. Using the same data analysis procedure, the efficiency for the 7.07 MeV gamma ray at 15.1 cm from the source {sup 24} Al was obtained at a value of 0.0387(6)%. MC simulation got a similar value of 0.0395%. This discrepancy led us to assign an uncertainty of 3% to the efficiency at 15.1 cm up to 7.07 MeV. The MC calculations also reproduced the intensity of observed single-and double-escape peaks, providing that the effects of positron annihilation-in-flight were incorporated. Conclusion: The precision improved gamma efficiency calibration curve provides more accurate radiation detection and dose calculation for cancer radiotherapy treatment.

  6. Ground state energy of an hydrogen atom confined in carbon nano-structures: a diffusion quantum Monte Carlo study

    International Nuclear Information System (INIS)

    Molayem, M.; Tayebi-Rad, Gh.; Esmaeli, L.; Namiranian, A.; Fouladvand, M. E.; Neek-Amal, M.

    2006-01-01

    Using the diffusion quantum monte Carlo method, the ground state energy of an Hydrogen atom confined in a carbon nano tube and a C60 molecule is calculated. For Hydrogen atom confined in small diameter tubes, the ground state energy shows significant deviation from a free Hydrogen atom, while with increasing the diameter this deviation tends to zero.

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

    NARCIS (Netherlands)

    Floris, F.; Filippi, Claudia; Amovilli, C.

    2012-01-01

    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

  8. Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine

    NARCIS (Netherlands)

    Fracchia, F.; Filippi, Claudia; Amovilli, C.

    2014-01-01

    We present here several novel features of our recently proposed Jastrow linear generalized valence bond (J-LGVB) wave functions, which allow a consistently accurate description of complex potential energy surfaces (PES) of medium-large systems within quantum Monte Carlo (QMC). In particular, we

  9. Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus

    Science.gov (United States)

    Shulenburger, Luke; Baczewski, Andrew; Zhu, Zhen; Guan, Jie; Tomanek, David

    2015-03-01

    The electronic and optical properties of phosphorus depend strongly on the structural properties of the material. Given the limited experimental information on the structure of phosphorene, it is natural to turn to electronic structure calculations to provide this information. Unfortunately, given phosphorus' propensity to form layered structures bound by van der Waals interactions, standard density functional theory methods provide results of uncertain accuracy. Recently, it has been demonstrated that Quantum Monte Carlo (QMC) methods achieve high accuracy when applied to solids in which van der Waals forces play a significant role. In this talk, we will present QMC results from our recent calculations on black phosphorus, focusing on the structural and energetic properties of monolayers, bilayers and bulk structures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  10. Quantum Monte Carlo detection of SU(2 symmetry breaking in the participation entropies of line subsystems

    Directory of Open Access Journals (Sweden)

    David J. Luitz, Nicolas Laflorencie

    2017-03-01

    Full Text Available Using quantum Monte Carlo simulations, we compute the participation (Shannon-R\\'enyi entropies for groundstate wave functions of Heisenberg antiferromagnets for one-dimensional (line subsystems of length $L$ embedded in two-dimensional ($L\\times L$ square lattices. We also study the line entropy at finite temperature, i.e. of the diagonal elements of the density matrix, for three-dimensional ($L\\times L\\times L$ cubic lattices. The breaking of SU(2 symmetry is clearly captured by a universal logarithmic scaling term $l_q\\ln L$ in the R\\'enyi entropies, in good agreement with the recent field-theory results of Misguish, Pasquier and Oshikawa [arXiv:1607.02465]. We also study the dependence of the log prefactor $l_q$ on the R\\'enyi index $q$ for which a transition is detected at $q_c\\simeq 1$.

  11. Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

    Science.gov (United States)

    Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A

    2017-12-28

    In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

  12. Constrained-path quantum Monte Carlo approach for non-yrast states within the shell model

    Energy Technology Data Exchange (ETDEWEB)

    Bonnard, J. [INFN, Sezione di Padova, Padova (Italy); LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France); Juillet, O. [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France)

    2016-04-15

    The present paper intends to present an extension of the constrained-path quantum Monte Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in the yrast case studied in a previous work, the formalism involves a variational symmetry-restored wave function assuming two central roles. First, it guides the underlying Brownian motion to improve the efficiency of the sampling. Second, it constrains the stochastic paths according to the phaseless approximation to control sign or phase problems that usually plague fermionic QMC simulations. Proof-of-principle results in the sd valence space are reported. They prove the ability of the scheme to offer remarkably accurate binding energies for both even- and odd-mass nuclei irrespective of the considered interaction. (orig.)

  13. Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis

    Energy Technology Data Exchange (ETDEWEB)

    Vrbik, Jan [Department of Mathematics, Brock University, St. Catharines, Ontario L2S 3A1 (Canada); Ospadov, Egor; Rothstein, Stuart M., E-mail: srothstein@brocku.ca [Department of Physics, Brock University, St. Catharines, Ontario L2S 3A1 (Canada)

    2016-07-14

    Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x′; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.

  14. Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis

    International Nuclear Information System (INIS)

    Vrbik, Jan; Ospadov, Egor; Rothstein, Stuart M.

    2016-01-01

    Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x′; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.

  15. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Filippi, Claudia, E-mail: c.filippi@utwente.nl [MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique CC 137-4, place Jussieu F-75252 Paris Cedex 05 (France); Moroni, Saverio, E-mail: moroni@democritos.it [CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)

    2016-05-21

    We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.

  16. Phase Transition between Black and Blue Phosphorenes: A Quantum Monte Carlo Study

    Science.gov (United States)

    Li, Lesheng; Yao, Yi; Reeves, Kyle; Kanai, Yosuke

    Phase transition of the more common black phosphorene to blue phosphorene is of great interest because they are predicted to exhibit unique electronic and optical properties. However, these two phases are predicted to be separated by a rather large energy barrier. In this work, we study the transition pathway between black and blue phosphorenes by using the variable cell nudge elastic band method combined with density functional theory calculation. We show how diffusion quantum Monte Carlo method can be used for determining the energetics of the phase transition and demonstrate the use of two approaches for removing finite-size errors. Finally, we predict how applied stress can be used to control the energetic balance between these two different phases of phosphorene.

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

    International Nuclear Information System (INIS)

    Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali

    2015-01-01

    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

  18. Full Counting Statistics for Interacting Fermions with Determinantal Quantum Monte Carlo Simulations.

    Science.gov (United States)

    Humeniuk, Stephan; Büchler, Hans Peter

    2017-12-08

    We present a method for computing the full probability distribution function of quadratic observables such as particle number or magnetization for the Fermi-Hubbard model within the framework of determinantal quantum Monte Carlo calculations. Especially in cold atom experiments with single-site resolution, such a full counting statistics can be obtained from repeated projective measurements. We demonstrate that the full counting statistics can provide important information on the size of preformed pairs. Furthermore, we compute the full counting statistics of the staggered magnetization in the repulsive Hubbard model at half filling and find excellent agreement with recent experimental results. We show that current experiments are capable of probing the difference between the Hubbard model and the limiting Heisenberg model.

  19. Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods

    International Nuclear Information System (INIS)

    Bajdich, Michal; Kolorenc, Jindrich; Mitas, Lubos; Reynolds, P.J.

    2010-01-01

    We discuss the importance of the fermion nodes for the quantum Monte Carlo (QMC) methods and find two cases of the exact nodes. We describe the structure of the generalized pairing wave functions in Pfaffian antisymmetric form and demonstrate their equivalency with certain class of configuration interaction wave functions. We present the QMC calculations of a model fermion system at unitary limit. We find the system to have the energy of E = 0.425Efree and the condensate fraction of = 0.48. Further we also perform the QMC calculations of the potential energy surface and the electric dipole moment along that surface of the LiSr molecule. We estimate the vibrationally averaged dipole moment to be D =0 = 0.4(2).

  20. Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study

    Science.gov (United States)

    Masrour, R.; Jabar, A.

    2018-05-01

    The magnetic properties of diamond shaped graphene quantum dots have been investigated by varying their sizes with the Monte Carlo simulation. The magnetizations and magnetic susceptibilities have been studied with dilutions x (magnetic atom), several sizes L (carbon atom) and exchange interaction J between the magnetic atoms. The all magnetic susceptibilities have been situated at the transitions temperatures of each parameters. The obtained values increase when increases the values of x, L and J. The effect of exchanges interactions and crystal field on the magnetization has been discussed. The magnetic hysteresis cycles for several dilutions x, sizes L, exchange interactions J and temperatures T. The magnetic coercive increases with increasing the exchange interactions and decreases when the temperatures values increasing.

  1. Linear-scaling evaluation of the local energy in quantum Monte Carlo

    International Nuclear Information System (INIS)

    Austin, Brian; Aspuru-Guzik, Alan; Salomon-Ferrer, Romelia; Lester, William A. Jr.

    2006-01-01

    For atomic and molecular quantum Monte Carlo calculations, most of the computational effort is spent in the evaluation of the local energy. We describe a scheme for reducing the computational cost of the evaluation of the Slater determinants and correlation function for the correlated molecular orbital (CMO) ansatz. A sparse representation of the Slater determinants makes possible efficient evaluation of molecular orbitals. A modification to the scaled distance function facilitates a linear scaling implementation of the Schmidt-Moskowitz-Boys-Handy (SMBH) correlation function that preserves the efficient matrix multiplication structure of the SMBH function. For the evaluation of the local energy, these two methods lead to asymptotic linear scaling with respect to the molecule size

  2. Kinetic Monte Carlo simulations of three-dimensional self-assembled quantum dot islands

    International Nuclear Information System (INIS)

    Song Xin; Feng Hao; Liu Yu-Min; Yu Zhong-Yuan; Yin Hao-Zhi

    2014-01-01

    By three-dimensional kinetic Monte Carlo simulations, the effects of the temperature, the flux rate, the total coverage and the interruption time on the distribution and the number of self-assembled InAs/GaAs (001) quantum dot (QD) islands are studied, which shows that a higher temperature, a lower flux rate and a longer growth time correspond to a better island distribution. The relations between the number of islands and the temperature and the flux rate are also successfully simulated. It is observed that for the total coverage lower than 0.5 ML, the number of islands decreases with the temperature increasing and other growth parameters fixed and the number of islands increases with the flux rate increasing when the deposition is lower than 0.6 ML and the other parameters are fixed. (condensed matter: structural, mechanical, and thermal properties)

  3. Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo Benchmarks.

    Science.gov (United States)

    Derian, R; Tokár, K; Somogyi, B; Gali, Á; Štich, I

    2017-12-12

    We present a time-dependent density functional theory (TDDFT) study of the optical gaps of light-emitting nanomaterials, namely, pristine and heavily B- and P-codoped silicon crystalline nanoparticles. Twenty DFT exchange-correlation functionals sampled from the best currently available inventory such as hybrids and range-separated hybrids are benchmarked against ultra-accurate quantum Monte Carlo results on small model Si nanocrystals. Overall, the range-separated hybrids are found to perform best. The quality of the DFT gaps is correlated with the deviation from Koopmans' theorem as a possible quality guide. In addition to providing a generic test of the ability of TDDFT to describe optical properties of silicon crystalline nanoparticles, the results also open up a route to benchmark-quality DFT studies of nanoparticle sizes approaching those studied experimentally.

  4. Quantum Monte Carlo study of the singlet-triplet transition in ethylene

    International Nuclear Information System (INIS)

    El Akramine, Ouafae; Kollias, Alexander C.; Lester, William A. Jr.

    2003-01-01

    A theoretical study is reported of the transition between the ground state ( 1 A g ) and the lowest triplet state (1 3 B 1u ) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. The ground state atomization energy and heat of formation are found to agree with experiment to within the error bounds of the computation and experiment. Predictions by DMC of the triplet state atomization energy and heat of formation are presented. The adiabatic singlet-triplet energy difference is found to differ by 5 kcal/mol from the value obtained in a recent photodissociation experiment

  5. Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

    Science.gov (United States)

    Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

    2017-02-28

    The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

  6. Quantum Monte Carlo simulations of the Fermi-polaron problem and bosons with Gaussian interactions

    Energy Technology Data Exchange (ETDEWEB)

    Kroiss, Peter Michael

    2017-02-01

    This thesis deals with the application of current Quantum Monte Carlo algorithms to many-body systems of fermionic and bosonic species. The first part applies the diagrammatic Monte Carlo method to the Fermi polaron problem, a system of an impurity interacting resonantly with a homogeneous Fermi bath. It is numerically shown that the three particle-hole diagrams do not contribute significantly to the final answer in a quasi-two-dimensional setup, thus demonstrating a nearly perfect destructive interference of contributions in subspaces with higher-order particle-hole lines. Consequently, for strong-enough confinement in the third direction, the transition between the polaron and the molecule ground state is found to be in good agreement with the pure two-dimensional case and agrees very well with the one found by the wave-function approach in the two-particle-hole subspace. In three-dimensional Fermi-polaron systems with mass imbalance of impurity and bath atoms, polaron energy and quasiparticle residue can be accurately determined over a broad range of impurity masses. Furthermore, the spectral function of an imbalanced polaron demonstrates the stability of the quasiparticle and also allows us to locate the repulsive polaron as an excited state. The quantitative exactness of two-particle-hole wave functions is investigated, resulting in a relative lowering of polaronic energies in the mass-imbalance phase diagram. Tan's contact coefficient for the mass-balanced polaron system is found to be in good agreement with variational methods. Mass-imbalanced systems can be studied experimentally by ultracold atom mixtures such as {sup 6}Li-{sup 40}K. In the second part of the thesis, the ground state of a two-dimensional system of Bose particles of spin zero, interacting via a repulsive Gaussian-Core potential, is investigated by means of path integral Monte Carlo simulations. The quantum phase diagram is qualitatively identical to that of two-dimensional Yukawa

  7. Deterministic flows of order-parameters in stochastic processes of quantum Monte Carlo method

    International Nuclear Information System (INIS)

    Inoue, Jun-ichi

    2010-01-01

    In terms of the stochastic process of quantum-mechanical version of Markov chain Monte Carlo method (the MCMC), we analytically derive macroscopically deterministic flow equations of order parameters such as spontaneous magnetization in infinite-range (d(= ∞)-dimensional) quantum spin systems. By means of the Trotter decomposition, we consider the transition probability of Glauber-type dynamics of microscopic states for the corresponding (d + 1)-dimensional classical system. Under the static approximation, differential equations with respect to macroscopic order parameters are explicitly obtained from the master equation that describes the microscopic-law. In the steady state, we show that the equations are identical to the saddle point equations for the equilibrium state of the same system. The equation for the dynamical Ising model is recovered in the classical limit. We also check the validity of the static approximation by making use of computer simulations for finite size systems and discuss several possible extensions of our approach to disordered spin systems for statistical-mechanical informatics. Especially, we shall use our procedure to evaluate the decoding process of Bayesian image restoration. With the assistance of the concept of dynamical replica theory (the DRT), we derive the zero-temperature flow equation of image restoration measure showing some 'non-monotonic' behaviour in its time evolution.

  8. Quantum Monte Carlo study of the superconductor-insulator transition in the dual vortex representation

    Science.gov (United States)

    Khan, Hasan; Gazit, Snir; Randeria, Mohit; Trivedi, Nandini

    The superconductor-insulator transition (SIT) in two dimensions is a paradigm for quantum criticality that has been observed experimentally in Josephson junction arrays, superconducting thin films, and cold atoms trapped in an optical lattice. The conventional picture of the transition is in terms of the condensation of bosonic degrees of freedom (Cooper pairs in superconductors). Interestingly, the transition has a dual description, where the insulating phase is a Bose condensate of vortices. We study the SIT numerically by means of a large-scale quantum Monte Carlo (QMC) simulation in the vortex representation. This provides direct access to both the boson and vortex degrees of freedom and allows us to numerically test the duality and quantify deviations from self-duality. Our main focus is on critical properties such as the vortex and the boson phase stiffness. We compare our results to previous studies in the bosonic representation. We acknowledge support from Grant DOE-BES DE-FG02-07ER46423 (HK, NT).

  9. Data-driven gradient algorithm for high-precision quantum control

    Science.gov (United States)

    Wu, Re-Bing; Chu, Bing; Owens, David H.; Rabitz, Herschel

    2018-04-01

    In the quest to achieve scalable quantum information processing technologies, gradient-based optimal control algorithms (e.g., grape) are broadly used for implementing high-precision quantum gates, but their performance is often hindered by deterministic or random errors in the system model and the control electronics. In this paper, we show that grape can be taught to be more effective by jointly learning from the design model and the experimental data obtained from process tomography. The resulting data-driven gradient optimization algorithm (d-grape) can in principle correct all deterministic gate errors, with a mild efficiency loss. The d-grape algorithm may become more powerful with broadband controls that involve a large number of control parameters, while other algorithms usually slow down due to the increased size of the search space. These advantages are demonstrated by simulating the implementation of a two-qubit controlled-not gate.

  10. A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems

    Science.gov (United States)

    Gothandaraman, Akila; Peterson, Gregory D.; Warren, G. Lee; Hinde, Robert J.; Harrison, Robert J.

    2009-12-01

    Interest in the study of structural and energetic properties of highly quantum clusters, such as inert gas clusters has motivated the development of a hardware-accelerated framework for Quantum Monte Carlo simulations. In the Quantum Monte Carlo method, the properties of a system of atoms, such as the ground-state energies, are averaged over a number of iterations. Our framework is aimed at accelerating the computations in each iteration of the QMC application by offloading the calculation of properties, namely energy and trial wave function, onto reconfigurable hardware. This gives a user the capability to run simulations for a large number of iterations, thereby reducing the statistical uncertainty in the properties, and for larger clusters. This framework is designed to run on the Cray XD1 high performance reconfigurable computing platform, which exploits the coarse-grained parallelism of the processor along with the fine-grained parallelism of the reconfigurable computing devices available in the form of field-programmable gate arrays. In this paper, we illustrate the functioning of the framework, which can be used to calculate the energies for a model cluster of helium atoms. In addition, we present the capabilities of the framework that allow the user to vary the chemical identities of the simulated atoms. Program summaryProgram title: Hardware Accelerated Quantum Monte Carlo (HAQMC) Catalogue identifier: AEEP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 691 537 No. of bytes in distributed program, including test data, etc.: 5 031 226 Distribution format: tar.gz Programming language: C/C++ for the QMC application, VHDL and Xilinx 8.1 ISE/EDK tools for FPGA design and development Computer: Cray XD

  11. Comparison of a quantum random number generator with pseudorandom number generators for their use in molecular Monte Carlo simulations.

    Science.gov (United States)

    Ghersi, Dario; Parakh, Abhishek; Mezei, Mihaly

    2017-12-05

    Four pseudorandom number generators were compared with a physical, quantum-based random number generator using the NIST suite of statistical tests, which only the quantum-based random number generator could successfully pass. We then measured the effect of the five random number generators on various calculated properties in different Markov-chain Monte Carlo simulations. Two types of systems were tested: conformational sampling of a small molecule in aqueous solution and liquid methanol under constant temperature and pressure. The results show that poor quality pseudorandom number generators produce results that deviate significantly from those obtained with the quantum-based random number generator, particularly in the case of the small molecule in aqueous solution setup. In contrast, the widely used Mersenne Twister pseudorandom generator and a 64-bit Linear Congruential Generator with a scrambler produce results that are statistically indistinguishable from those obtained with the quantum-based random number generator. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  12. Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS.

    Science.gov (United States)

    Haghighi Mood, Kaveh; Lüchow, Arne

    2017-08-17

    Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal compounds is performed. It is demonstrated that energy optimization of the orbitals of a complete active space wave function in the presence of a Jastrow correlation function is required to obtain agreement with the experimental dissociation energy. Furthermore, it is shown that orbital optimization leads to a 5 Δ ground state, in agreement with experiments but in disagreement with other high-level ab initio wave function calculations which all predict a 5 Σ + ground state. The role of the Jastrow factor in DMC calculations with pseudopotentials is investigated. The results suggest that a large Jastrow factor may improve the DMC accuracy substantially at small additional cost.

  13. Two-surface Monte Carlo with basin hopping: quantum mechanical trajectory and multiple stationary points of water cluster.

    Science.gov (United States)

    Bandyopadhyay, Pradipta

    2008-04-07

    The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.

  14. Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

    Science.gov (United States)

    Tubman, Norm; Whaley, Birgitta

    The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

  15. Quantum Monte Carlo for large chemical systems: implementing efficient strategies for peta scale platforms and beyond

    International Nuclear Information System (INIS)

    Scemama, Anthony; Caffarel, Michel; Oseret, Emmanuel; Jalby, William

    2013-01-01

    Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of single-core performance when efficient optimization tools are used, and (iv) the definition of a universal, dynamic, fault-tolerant, and load-balanced framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC-Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056, and 1731 electrons). Using 10-80 k computing cores of the Curie machine (GENCI-TGCC-CEA, France), QMC-Chem has been shown to be capable of running at the peta scale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exa scale platforms with a comparable level of efficiency is expected to be feasible. (authors)

  16. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

    Science.gov (United States)

    Krogel, Jaron T.; Reboredo, Fernando A.

    2018-01-01

    Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

  17. Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Luo, Ye; Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T; Heinonen, Olle; Kent, Paul R C

    2016-01-01

    Titanium dioxide, TiO 2 , has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO 2 and its wide uses, there is long-standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase. (paper)

  18. A deterministic alternative to the full configuration interaction quantum Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)

    2016-07-28

    Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.

  19. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Thomas, Robert E.; Overy, Catherine; Opalka, Daniel; Alavi, Ali; Knowles, Peter J.; Booth, George H.

    2015-01-01

    Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation

  20. Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

    International Nuclear Information System (INIS)

    Al-Saidi, W.A.; Zhang Shiwei; Krakauer, Henry

    2006-01-01

    We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with the system size as a low power. A QMC approach with auxiliary fields, in principle, allows an exact solution of the Schroedinger equation in the chosen basis. However, the well-known sign/phase problem causes the statistical noise to increase exponentially. The phaseless method controls this problem by constraining the paths in the auxiliary-field path integrals with an approximate phase condition that depends on a trial wave function. In the present calculations, the trial wave function is a single Slater determinant from a Hartree-Fock calculation. The calculated all-electron total energies show typical systematic errors of no more than a few millihartrees compared to exact results. At equilibrium geometries in the molecules we studied, this accuracy is roughly comparable to that of coupled cluster with single and double excitations and with noniterative triples [CCSD(T)]. For stretched bonds in H 2 O, our method exhibits a better overall accuracy and a more uniform behavior than CCSD(T)

  1. Quantum Monte Carlo simulations of Ti4 O7 Magnéli phase

    Science.gov (United States)

    Benali, Anouar; Shulenburger, Luke; Krogel, Jaron; Zhong, Xiaoliang; Kent, Paul; Heinonen, Olle

    2015-03-01

    Ti4O7 is ubiquitous in Ti-oxides. It has been extensively studied, both experimentally and theoretically in the past decades using multiple levels of theories, resulting in multiple diverse results. The latest DFT +SIC methods and state of the art HSE06 hybrid functionals even propose a new anti-ferromagnetic state at low temperature. Using Quantum Monte Carlo (QMC), as implemented in the QMCPACK simulation package, we investigated the electronic and magnetic properties of Ti4O7 at low (120K) and high (298K) temperatures and at different magnetic states. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. L.S, J.K and P.K were supported through Predictive Theory and Modeling for Materials and Chemical Science program by the Office of Basic Energy Sciences (BES), Department of Energy (DOE) Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.

  2. Study of Atoms and Molecules with Auxiliary-Field Quantum Monte Carlo

    Science.gov (United States)

    Purwanto, Wirawan; Suewattana, Malliga; Krakauer, Henry; Zhang, Shiwei; Walter, Eric J.

    2006-03-01

    We study the ground-state properties of second-row atoms and molecules using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This method projects the many-body ground state from a trial wave function by means of random walks in the Slater-determinant space. We use a single Slater-determinant trial wave function obtained from density-functional theory (DFT) or Hartree-Fock (HF) calculations. The calculations were done with a plane-wave basis and supercells with periodic boundary condition. We investigate the finite-size effects and the accuracy of pseudopotentials within DFT, HF, and AF QMC frameworks. Pseudopotentials generated from both LDA (OPIUM) and HF are employed. We find that the many-body QMC calculations show a greater sensitivity to the accuracy of the pseudopotentials. With reliable pseudopotentials, the ionization potentials and dissociation energies obtained using AF QMC are in excellent agreement with the experimental results. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003) http://opium.sourceforge.net I. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester, J. Chem. Phys. 114, 7790 (2001)

  3. Bridging the gap between quantum Monte Carlo and F12-methods

    Science.gov (United States)

    Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André

    2012-06-01

    Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.

  4. Bridging the gap between quantum Monte Carlo and F12-methods

    International Nuclear Information System (INIS)

    Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André

    2012-01-01

    Graphical abstract: Tensor product approximation of pair-correlation functions: τ(x,y)≈∑ κ=1 κ u k (1) (x 1 ,y 1 )u k (2) (x 2 ,y 2 )u k (3) (x 3 ,y 3 ) Pair-correlation function τ(x,y)∣ ∣x·y∣=∣x∣∣y∣ of the He atom and corresponding tensor product approximation errors. Display Omitted - Abstract: Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.

  5. Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

    Science.gov (United States)

    Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu; Ersan, Fatih; Aktürk, O. Üzengi; Aktürk, Ethem; Reboredo, Fernando A.

    2018-06-01

    We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. We expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.

  6. Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.

    Science.gov (United States)

    Krogel, Jaron T; Kent, P R C

    2017-06-28

    Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energy and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+ and 4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.

  7. Linking computer-aided design (CAD) to Geant4-based Monte Carlo simulations for precise implementation of complex treatment head geometries

    International Nuclear Information System (INIS)

    Constantin, Magdalena; Constantin, Dragos E; Keall, Paul J; Narula, Anisha; Svatos, Michelle; Perl, Joseph

    2010-01-01

    Most of the treatment head components of medical linear accelerators used in radiation therapy have complex geometrical shapes. They are typically designed using computer-aided design (CAD) applications. In Monte Carlo simulations of radiotherapy beam transport through the treatment head components, the relevant beam-generating and beam-modifying devices are inserted in the simulation toolkit using geometrical approximations of these components. Depending on their complexity, such approximations may introduce errors that can be propagated throughout the simulation. This drawback can be minimized by exporting a more precise geometry of the linac components from CAD and importing it into the Monte Carlo simulation environment. We present a technique that links three-dimensional CAD drawings of the treatment head components to Geant4 Monte Carlo simulations of dose deposition. (note)

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhuang Guilin, E-mail: glzhuang@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Chen Wulin [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Zheng Jun [Center of Modern Experimental Technology, Anhui University, Hefei 230039 (China); Yu Huiyou [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Wang Jianguo, E-mail: jgw@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)

    2012-08-15

    A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 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 Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Sign 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.

  9. Microscopic distribution functions, structure, and kinetic energy of liquid and solid neon: Quantum Monte Carlo simulations

    International Nuclear Information System (INIS)

    Neumann, Martin; Zoppi, Marco

    2002-01-01

    We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good

  10. Many-Body Quantum Spin Dynamics with Monte Carlo Trajectories on a Discrete Phase Space

    Directory of Open Access Journals (Sweden)

    J. Schachenmayer

    2015-02-01

    Full Text Available Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum many-body systems. An important outstanding problem is the efficient numerical computation of dynamics in large spin systems. Here, we propose a new semiclassical method to study many-body spin dynamics in generic spin lattice models. The method is based on a discrete Monte Carlo sampling in phase space in the framework of the so-called truncated Wigner approximation. Comparisons with analytical and numerically exact calculations demonstrate the power of the technique. They show that it correctly reproduces the dynamics of one- and two-point correlations and spin squeezing at short times, thus capturing entanglement. Our results open the possibility to study the quantum dynamics accessible to recent experiments in regimes where other numerical methods are inapplicable.

  11. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    Energy Technology Data Exchange (ETDEWEB)

    Floris, Franca Maria, E-mail: floris@dcci.unipi.it; Amovilli, Claudio [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); Filippi, Claudia [MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    2014-01-21

    We investigate here the vertical n → π{sup *} and π → π{sup *} transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π{sup *} case and also improve considerably the shift for the π → π{sup *} transition.

  12. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    International Nuclear Information System (INIS)

    Floris, Franca Maria; Amovilli, Claudio; Filippi, Claudia

    2014-01-01

    We investigate here the vertical n → π * and π → π * transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π * case and also improve considerably the shift for the π → π * transition

  13. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    Science.gov (United States)

    Floris, Franca Maria; Filippi, Claudia; Amovilli, Claudio

    2014-01-01

    We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π* case and also improve considerably the shift for the π → π* transition.

  14. Review of quantum Monte Carlo methods and results for Coulombic systems

    International Nuclear Information System (INIS)

    Ceperley, D.

    1983-01-01

    The various Monte Carlo methods for calculating ground state energies are briefly reviewed. Then a summary of the charged systems that have been studied with Monte Carlo is given. These include the electron gas, small molecules, a metal slab and many-body hydrogen

  15. Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations

    Science.gov (United States)

    Mazzola, Guglielmo; Helled, Ravit; Sorella, Sandro

    2018-01-01

    Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equation of state (EOS) tables based on density functional theory are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram. Here we report quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for a H-He mixture of a protosolar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.

  16. Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

    Science.gov (United States)

    Motta, Mario; Zhang, Shiwei

    2018-05-01

    We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

  17. Quantum Monte Carlo and the equation of state of liquid 3He

    International Nuclear Information System (INIS)

    Panoff, R.M.

    1987-01-01

    The author briefly reviews the present status of Monte Carlo technology as it applies to the study of the ground-state properties of strongly-interacting many-fermion systems in general, and to liquid 3 He at zero temperature in particular. Variational Monte Carlo methods are reviewed and the model many-body problem to be tackled is introduced. He outlines the domain Green's function Monte Carlo method with mirror potentials providing a coherent framework for discussing solutions to the fermion problem. He presents results for the zero-temperature equation of state of 3 He, along with other ground-state properties derived from the many-body wave function

  18. Exponentially more precise quantum simulation of fermions in the configuration interaction representation

    Science.gov (United States)

    Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

    2018-01-01

    We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

  19. Mixed Precision Solver Scalable to 16000 MPI Processes for Lattice Quantum Chromodynamics Simulations on the Oakforest-PACS System

    OpenAIRE

    Boku, Taisuke; Ishikawa, Ken-Ichi; Kuramashi, Yoshinobu; Meadows, Lawrence

    2017-01-01

    Lattice Quantum Chromodynamics (Lattice QCD) is a quantum field theory on a finite discretized space-time box so as to numerically compute the dynamics of quarks and gluons to explore the nature of subatomic world. Solving the equation of motion of quarks (quark solver) is the most compute-intensive part of the lattice QCD simulations and is one of the legacy HPC applications. We have developed a mixed-precision quark solver for a large Intel Xeon Phi (KNL) system named "Oakforest-PACS", empl...

  20. Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Prabhat, Mr; Zubarev, Dmitry; Lester, Jr., William A.

    2010-12-22

    In this report, we present results from analysis of Quantum Monte Carlo (QMC) simulation data with the goal of determining internal structure of a 3N-dimensional phase space of an N-electron molecule. We are interested in mining the simulation data for patterns that might be indicative of the bond rearrangement as molecules change electronic states. We examined simulation output that tracks the positions of two coupled electrons in the singlet and triplet states of an H2 molecule. The electrons trace out a trajectory, which was analyzed with a number of statistical techniques. This project was intended to address the following scientific questions: (1) Do high-dimensional phase spaces characterizing electronic structure of molecules tend to cluster in any natural way? Do we see a change in clustering patterns as we explore different electronic states of the same molecule? (2) Since it is hard to understand the high-dimensional space of trajectories, can we project these trajectories to a lower dimensional subspace to gain a better understanding of patterns? (3) Do trajectories inherently lie in a lower-dimensional manifold? Can we recover that manifold? After extensive statistical analysis, we are now in a better position to respond to these questions. (1) We definitely see clustering patterns, and differences between the H2 and H2tri datasets. These are revealed by the pamk method in a fairly reliable manner and can potentially be used to distinguish bonded and non-bonded systems and get insight into the nature of bonding. (2) Projecting to a lower dimensional subspace ({approx}4-5) using PCA or Kernel PCA reveals interesting patterns in the distribution of scalar values, which can be related to the existing descriptors of electronic structure of molecules. Also, these results can be immediately used to develop robust tools for analysis of noisy data obtained during QMC simulations (3) All dimensionality reduction and estimation techniques that we tried seem to

  1. New approach to parton shower Monte Carlo event generators for precision QCD theory: HERWIRI1.0(31)

    International Nuclear Information System (INIS)

    Joseph, S.; Ward, B. F. L.; Majhi, S.; Yost, S. A.

    2010-01-01

    By implementing the new IR-improved Dokshitzer-Gribov-Lipatov-Altarelli-Parisi-Callan-Symanzik (DGLAP-CS) kernels recently developed by one of us in the HERWIG6.5 environment we generate a new Monte Carlo (MC), HERWIRI1.0(31), for hadron-hadron scattering at high energies. We use MC data to illustrate the comparison between the parton shower generated by the standard DGLAP-CS kernels and that generated by the new IR-improved DGLAP-CS kernels. The interface to MC-NLO, MC-NLO/HERWIRI, is illustrated. Comparisons with FNAL data and some discussion of possible implications for LHC phenomenology are also presented.

  2. High precision optical spectroscopy and quantum state selected photodissociation of ultracold 88Sr2 molecules in an optical lattice

    Science.gov (United States)

    McDonald, Mickey

    2017-04-01

    Over the past several decades, rapid progress has been made toward the accurate characterization and control of atoms, epitomized by the ever-increasing accuracy and precision of optical atomic lattice clocks. Extending this progress to molecules will have exciting implications for chemistry, condensed matter physics, and precision tests of physics beyond the Standard Model. My thesis describes work performed over the past six years to establish the state of the art in manipulation and quantum control of ultracold molecules. We describe a thorough set of measurements characterizing the rovibrational structure of weakly bound 88Sr2 molecules from several different perspectives, including determinations of binding energies; linear, quadratic, and higher order Zeeman shifts; transition strengths between bound states; and lifetimes of narrow subradiant states. Finally, we discuss measurements of photofragment angular distributions produced by photodissociation of molecules in single quantum states, leading to an exploration of quantum-state-resolved ultracold chemistry. The images of exploding photofragments produced in these studies exhibit dramatic interference effects and strongly violate semiclassical predictions, instead requiring a fully quantum mechanical description.

  3. Atom-chip-based quantum gravimetry for the precise determination of absolute gravity

    Science.gov (United States)

    Abend, Sven; Schubert, Christian; Ertmer, Wolfgang; Rasel, Ernst

    2017-04-01

    We present a novel technique for the precise measurement of absolute local gravity with a quantum gravimeter based on an atom chip. Atom interferometry utilizes the interference of matter waves interrogated by laser light to read out inertial forces. Today's generation of these devices typically operate with test mass samples, that consists of ensembles of laser cooled atoms. Their performance is limited by the velocity spread and finite-size of the test masses that impose systematic uncertainties at the level of a few μGal [1]. Rather than laser cooled atoms we employ quantum degenerate ensembles, so called Bose-Einstein condensates [2], as ultra-sensitive probes for gravity. These sources offer unique properties that will allow to overcome the current limitations in the next generation of sensors. Furthermore, atom-chip technology offers the possibility to generate Bose-Einstein condensates in a fast and reliable way. We present a lab-based prototype that uses the atom chip itself to retro-reflect the interrogation laser and thus serves as inertial reference inside the vacuum [3]. With this setup, it is possible to demonstrate all necessary steps to measure gravity, including the preparation of the source, spanning an interferometer as well as the detection of the output signal. All steps are pursued on a baseline of 1 cm right below the atom chip and to analyze relevant systematic effects. In the framework of the center of excellence geoQ a next generation device is under construction at the Institut für Quantenoptik, that will target for in-field measurements. This device will feature a state-of-the-art atom-chip source with a high-flux of ultra-cold atoms at a repetition rate of 1-2 Hz [4]. The device will be characterized in cooperation with the Müller group at the Institut für Erdmessung the sensor and finally employed in a campaign to measure the Fennoscandian uplift at the level of 1 μGal. The presented work is supported by the CRC 1227 DQ-mat, the

  4. Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo.

    Science.gov (United States)

    Motta, Mario; Zhang, Shiwei

    2017-11-14

    We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.

  5. A Field-Theoretical Approach to the P vs. NP Problem via the Phase Sign of Quantum Monte Carlo

    Directory of Open Access Journals (Sweden)

    Andrei T. Patrascu

    2017-10-01

    Full Text Available I present here a new method that allows the introduction of a discrete auxiliary symmetry in a theory in such a way that the eigenvalue spectrum of the fermion functional determinant is made up of complex conjugated pairs. The method implies a particular way of introducing and integrating over auxiliary fields related to a set of artificial shift symmetries. Gauge fixing the artificial continuous shift symmetries in the direct and dual sectors leads to the appearance of direct and dual Becchi–Rouet–Stora–Tyutin (BRST-type global symmetries and of a symplectic structure over the field space. Such a method may allow the extension of the applicability of quantum Monte Carlo methods to some problems plagued by the fermionic sign problem.

  6. Atom-chip based quantum gravimetry for the precise determination of absolute local gravity

    Science.gov (United States)

    Abend, S.

    2015-12-01

    We present a novel technique for the precise measurement of absolute local gravity based on cold atom interferometry. Atom interferometry utilizes the interference of matter waves interrogated by laser light to read out inertial forces. Today's generation of these devices typically operate with test mass samples, that consists of ensembles of laser cooled atoms. Their performance is limited by the velocity spread and finite-size of the test masses that impose systematic uncertainties at the level of a few μGal. Rather than laser cooled atoms we employ quantum degenerate ensembles, so called Bose-Einstein condensates, as ultra-sensitive probes for gravity. These sources offer unique properties in temperature as well as in ensemble size that will allow to overcome the current limitations with the next generation of sensors. Furthermore, atom-chip technologies offer the possibility to generate Bose-Einstein condensates in a fast and reliable way. We show a lab-based prototype that uses the atom-chip itself to retro-reflect the interrogation laser and thus serving as inertial reference inside the vacuum. With this setup it is possible to demonstrate all necessary steps to measure gravity, including the preparation of the source, spanning an interferometer as well as the detection of the output signal, within an area of 1 cm3 right below the atom-chip and to analyze relevant systematic effects. In the framework of the center of excellence geoQ a next generation device is under construction at the Institut für Quantenoptik, that will allow for in-field measurements. This device will feature a state-of-the-art atom-chip source with a high-flux of ultra-cold atoms at a repetition rate of 1-2 Hz. In cooperation with the Müller group at the Institut für Erdmessung the sensor will be characterized in the laboratory first, to be ultimately employed in campaigns to measure the Fennoscandian uplift at the level of 1 μGal. The presented work is part of the center of

  7. Precision spectroscopy on hydrogen and deuterium. Test of the bound-state quantum electrodynamics

    International Nuclear Information System (INIS)

    Fendel, P.

    2005-06-01

    An optical measurement of the hyperfine splitting of the 2s state in deuterium performed for the first time and the description of the arrangement for the measurement of the 1s-3s frequency in hydrogen by excitation with a frequency combexpect the reader of this thesis. Both experiments have the goal to test the bound-state quantum electrodynamics (QED) with high precision. The measurement of the hyperfine splitting serves thereby for the improvement of the accuracy of the so called D 21 =8E HFS (2s)-E HFS (1s) difference. Because D 21 is far-reachingly independent on the nuclear structure in spite of not accurately known proton charge radii QED can be tested on a level of 10 -7 . In the framework of the thesis present here the error of this quantity was reduced by a factor of three. The result for the 2s hyperfine splitting is: f D HFS =40924454(7) Hz. By a new kind of the data acquisition furthermore many systematic errors, especially the nonlinear drift of the reference resonator, could be reduced in comparison to a similar measurement on hydrogen. The second part of the thesis describes the efforts which were and will be taken in order to test QED by means of their perdiction of the 1s Lamb shift. For this the frequency of the 1s-3s transition in hydrogen shall be measured absolutely for the first time. A further novum is that for this a frequency-quadrupled mode-coupled laser shall be come into operation. Especially the construction and the stabilization of a ps laser, the construction of two frequency-doubling stages, the arrangement for the measurement of the absolute frequency of the spectroscopy laser, the alteration of the existing 1s-2s vacuum system, and the development of the measurement software is described. Additionally in this thesis the theory of the two-photon frequency-comb spectroscopy is further developed. Concrete expressions for the expected line shape and the influence of the chirp on the excitation rate are presented

  8. Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

    International Nuclear Information System (INIS)

    Shin, Hyeondeok; Lee, Hoonkyung; Heinonen, Olle; Benali, Anouar; Kwon, Yongkyung

    2017-01-01

    α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different from that of graphene. Similar to graphene, α-graphyne can be stacked in bilayers with two stable configurations, but the different stackings have very different electronic structures: one is predicted to have gapless parabolic bands and the other a tunable bandgap which is attractive for applications. In order to realize applications, it is crucial to understand which stacking is more stable. This is difficult to model, as the stability is a result of weak interlayer van der Waals interactions which are not well captured by density functional theory (DFT). We have used quantum Monte Carlo simulations that accurately include van der Waals interactions to calculate the interlayer binding energy of bilayer graphyne and to determine its most stable stacking mode. Our results show that inter-layer bindings of sp- and sp2-bonded carbon networks are significantly underestimated in a Kohn-Sham DFT approach, even with an exchange-correlation potential corrected to include, in some approximation, van der Waals interactions. Finally, our quantum Monte Carlo calculations reveal that the interlayer binding energy difference between the two stacking modes is only 0.9(4) eV/atom. From this we conclude that the two stable stacking modes of bilayer α-graphyne are almost degenerate with each other, and both will occur with about the same probability at room temperature unless there is a synthesis path that prefers one stacking over the other.

  9. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

    International Nuclear Information System (INIS)

    Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy

    2015-01-01

    We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves

  10. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Thilo; Jäger, Christof M. [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Jordan, Meredith J. T. [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia); Clark, Timothy, E-mail: tim.clark@fau.de [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY (United Kingdom)

    2015-07-28

    We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

  11. Two- and three-nucleon chiral interactions in quantum Monte Carlo calculations for nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Lynn, Joel [Institut fuer Kernphysik, Technische Universitaet Darmstadt, 64289 Darmstadt (Germany); Tews, Ingo [Institute for Nuclear Theory, University of Washington, Seattle, Washington 98195 (United States); Carlson, Joseph; Gandolfi, Stefano [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Gezerlis, Alexandros [Department of Physics, University of Guelph, Guelph, Ontario, N1G 2W1 (Canada); Schmidt, Kevin [Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States); Schwenk, Achim [Institut fuer Kernphysik, Technische Universitaet Darmstadt, 64289 Darmstadt (Germany); ExtreMe Matter Institute EMMI, GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, 64291 Darmstadt (Germany)

    2016-07-01

    I present our recent work on Green's function Monte Carlo calculations of light nuclei using local two- and three-nucleon interactions derived from chiral effective field theory up to next-to-next-to-leading order (N{sup 2}LO). I discuss the choice of observables we make to fit the two low-energy constants which enter in the three-nucleon sector at N{sup 2}LO: the {sup 4}He binding energy and n-α elastic scattering P-wave phase shifts. I then show some results for light nuclei. I also show our results for the energy per neutron in pure neutron matter using the auxiliary-field diffusion Monte Carlo method and discuss regulator choices. Finally I discuss some exciting future projects which are now possible.

  12. Quantum Mechanical Single Molecule Partition Function from PathIntegral Monte Carlo Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji; Bell, Alexis T.; Predescu, Cristian

    2006-10-01

    An algorithm for calculating the partition function of a molecule with the path integral Monte Carlo method is presented. Staged thermodynamic perturbation with respect to a reference harmonic potential is utilized to evaluate the ratio of partition functions. Parallel tempering and a new Monte Carlo estimator for the ratio of partition functions are implemented here to achieve well converged simulations that give an accuracy of 0.04 kcal/mol in the reported free energies. The method is applied to various test systems, including a catalytic system composed of 18 atoms. Absolute free energies calculated by this method lead to corrections as large as 2.6 kcal/mol at 300 K for some of the examples presented.

  13. Numerical stabilization of entanglement computation in auxiliary-field quantum Monte Carlo simulations of interacting many-fermion systems.

    Science.gov (United States)

    Broecker, Peter; Trebst, Simon

    2016-12-01

    In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.

  14. Precise Determination of Quantum Critical Points by the Violation of the Entropic Area Law

    OpenAIRE

    Xavier, J. C.; Alcaraz, F. C.

    2011-01-01

    Finite-size scaling analysis turns out to be a powerful tool to calculate the phase diagram as well as the critical properties of two dimensional classical statistical mechanics models and quantum Hamiltonians in one dimension. The most used method to locate quantum critical points is the so called crossing method, where the estimates are obtained by comparing the mass gaps of two distinct lattice sizes. The success of this method is due to its simplicity and the ability to provide accurate r...

  15. Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study

    Science.gov (United States)

    Dupuy, Nicolas; Casula, Michele

    2018-04-01

    By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.

  16. Physical interpretation of Monte Carlo wave-function and stochastic Schroedinger equation methods for cavity quantum electrodynamics

    International Nuclear Information System (INIS)

    Kist, Tarso B.L.; Orszag, M.; Davidovich, L.

    1997-01-01

    The dynamics of open system is frequently modeled in terms of a small system S coupled to a reservoir R, the last having an infinitely larger number of degree of freedom than S. Usually the dynamics of the S variables may be of interest, which can be studied using either Langevin equations, or master equations, or yet the path integral formulation. Useful alternatives for the master equation method are the Monte Carlo Wave-function method (MCWF), and Stochastic Schroedinger Equations (SSE's). The methods MCWF and SSE's recently experienced a fast development both in their theoretical background and applications to the study of the dissipative quantum systems dynamics in quantum optics. Even though these alternatives can be shown to be formally equivalent to the master equation approach, they are often regarded as mathematical tricks, with no relation to a concrete physical evolution of the system. The advantage of using them is that one has to deal with state vectors, instead of density matrices, thus reducing the total amount of matrix elements to be calculated. In this work, we consider the possibility of giving a physical interpretation to these methods, in terms of continuous measurements made on the evolving system. We show that physical realizations of the two methods are indeed possible, for a mode of the electromagnetic field in a cavity interacting with a continuum of modes corresponding to the field outside the cavity. Two schemes are proposed, consisting of a mode of the electromagnetic field interacting with a beam of Rydberg two-level atoms. In these schemes, the field mode plays the role of a small system and the atomic beam plays the role of a reservoir (infinitely larger number of degrees of freedom at finite temperature, the interaction between them being given by the Jaynes-Cummings model

  17. Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Systems, the Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Chang, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-11-07

    In this final report, we present preliminary results of ground state phases of interacting spinless Dirac fermions. The name "Dirac fermion" originates from the fact that low-energy excitations of electrons hopping on the honeycomb lattice are described by a relativistic Dirac equation. Dirac fermions have received much attention particularly after the seminal work of Haldale1 which shows that the quantum Hall physics can be realized on the honeycomb lattice without magnetic fields. Haldane's work later becomes the foundation of topological insulators (TIs). While the physics of TIs is based largely on spin-orbit coupled non-interacting electrons, it was conjectured that topological insulators can be induced by strong correlations alone.

  18. Precise numerical results for limit cycles in the quantum three-body problem

    International Nuclear Information System (INIS)

    Mohr, R.F.; Furnstahl, R.J.; Hammer, H.-W.; Perry, R.J.; Wilson, K.G.

    2006-01-01

    The study of the three-body problem with short-range attractive two-body forces has a rich history going back to the 1930s. Recent applications of effective field theory methods to atomic and nuclear physics have produced a much improved understanding of this problem, and we elucidate some of the issues using renormalization group ideas applied to precise nonperturbative calculations. These calculations provide 11-12 digits of precision for the binding energies in the infinite cutoff limit. The method starts with this limit as an approximation to an effective theory and allows cutoff dependence to be systematically computed as an expansion in powers of inverse cutoffs and logarithms of the cutoff. Renormalization of three-body bound states requires a short range three-body interaction, with a coupling that is governed by a precisely mapped limit cycle of the renormalization group. Additional three-body irrelevant interactions must be determined to control subleading dependence on the cutoff and this control is essential for an effective field theory since the continuum limit is not likely to match physical systems (e.g., few-nucleon bound and scattering states at low energy). Leading order calculations precise to 11-12 digits allow clear identification of subleading corrections, but these corrections have not been computed

  19. New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

    Science.gov (United States)

    Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

    Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

  20. The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

    Science.gov (United States)

    Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

    2007-01-14

    Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

  1. Quantum Monte Carlo Computations of Phase Stability, Equations of State, and Elasticity of High-Pressure Silica

    Science.gov (United States)

    Driver, K. P.; Cohen, R. E.; Wu, Z.; Militzer, B.; Ríos, P. L.; Towler, M. D.; Needs, R. J.; Wilkins, J. W.

    2011-12-01

    Silica (SiO2) is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. First principle density functional theory (DFT) methods have often been used to accurately predict properties of silicates, but fundamental failures occur. Such failures occur even in silica, the simplest silicate, and understanding pure silica is a prerequisite to understanding the rocky part of the Earth. Here, we study silica with quantum Monte Carlo (QMC), which until now was not computationally possible for such complex materials, and find that QMC overcomes the failures of DFT. QMC is a benchmark method that does not rely on density functionals but rather explicitly treats the electrons and their interactions via a stochastic solution of Schrödinger's equation. Using ground-state QMC plus phonons within the quasiharmonic approximation of density functional perturbation theory, we obtain the thermal pressure and equations of state of silica phases up to Earth's core-mantle boundary. Our results provide the best constrained equations of state and phase boundaries available for silica. QMC indicates a transition to the dense α-PbO2 structure above the core-insulating D" layer, but the absence of a seismic signature suggests the transition does not contribute significantly to global seismic discontinuities in the lower mantle. However, the transition could still provide seismic signals from deeply subducted oceanic crust. We also find an accurate shear elastic constant for stishovite and its geophysically important softening with pressure.

  2. Frequency locking of an extended-cavity quantum cascade laser to a frequency comb for precision mid infrared spectroscopy

    KAUST Repository

    Alsaif, Bidoor; Lamperti, Marco; Gatti, Davide; Laporta, Paolo; Fermann, Martin E.; Farooq, Aamir; Marangoni, Marco

    2017-01-01

    Extended-cavity quantum cascade lasers (EC-QCLs) enable mode-hope-free frequency sweeps in the mid-infrared region over ranges in excess of 100 cm−1, at speeds up to 1 THz/s and with a 100-mW optical power level. This makes them ideally suited for broadband absorption spectroscopy and for the simultaneous detection of multiple gases. On the other hand, their use for precision spectroscopy has been hampered so far by a large amount of frequency noise, resulting in an optical linewidth of about 30 MHz over 50 ms [1]. This is one of the reasons why neither their frequency nor their phase have been so far locked to a frequency comb. Their use in combination with frequency combs has been performed in an open loop regime only [2], which has the merit of preserving the inherently fast modulation speed of these lasers, yet not to afford high spectral resolution and accuracy.

  3. Frequency locking of an extended-cavity quantum cascade laser to a frequency comb for precision mid infrared spectroscopy

    KAUST Repository

    Alsaif, Bidoor

    2017-11-02

    Extended-cavity quantum cascade lasers (EC-QCLs) enable mode-hope-free frequency sweeps in the mid-infrared region over ranges in excess of 100 cm−1, at speeds up to 1 THz/s and with a 100-mW optical power level. This makes them ideally suited for broadband absorption spectroscopy and for the simultaneous detection of multiple gases. On the other hand, their use for precision spectroscopy has been hampered so far by a large amount of frequency noise, resulting in an optical linewidth of about 30 MHz over 50 ms [1]. This is one of the reasons why neither their frequency nor their phase have been so far locked to a frequency comb. Their use in combination with frequency combs has been performed in an open loop regime only [2], which has the merit of preserving the inherently fast modulation speed of these lasers, yet not to afford high spectral resolution and accuracy.

  4. Precision Isotope Shift Measurements in Calcium Ions Using Quantum Logic Detection Schemes.

    Science.gov (United States)

    Gebert, Florian; Wan, Yong; Wolf, Fabian; Angstmann, Christopher N; Berengut, Julian C; Schmidt, Piet O

    2015-07-31

    We demonstrate an efficient high-precision optical spectroscopy technique for single trapped ions with nonclosed transitions. In a double-shelving technique, the absorption of a single photon is first amplified to several phonons of a normal motional mode shared with a cotrapped cooling ion of a different species, before being further amplified to thousands of fluorescence photons emitted by the cooling ion using the standard electron shelving technique. We employ this extension of the photon recoil spectroscopy technique to perform the first high precision absolute frequency measurement of the 2D(3/2)→2P(1/2) transition in calcium, resulting in a transition frequency of f=346 000 234 867(96)  kHz. Furthermore, we determine the isotope shift of this transition and the 2S(1/2)→2P(1/2) transition for 42Ca+, 44Ca+, and 48Ca+ ions relative to 40Ca+ with an accuracy below 100 kHz. Improved field and mass shift constants of these transitions as well as changes in mean square nuclear charge radii are extracted from this high resolution data.

  5. Variational Monte Carlo Technique

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 8. Variational Monte Carlo Technique: Ground State Energies of Quantum Mechanical Systems. Sukanta Deb. General Article Volume 19 Issue 8 August 2014 pp 713-739 ...

  6. An optical test bench for the precision characterization of absolute quantum efficiency for the TESS CCD detectors

    International Nuclear Information System (INIS)

    Krishnamurthy, A.; Villasenor, J.; Kissel, S.; Ricker, G.; Vanderspek, R.

    2017-01-01

    The Transiting Exoplanet Survey Satellite (TESS) will search for planets transiting bright stars with Ic ∼< 13. TESS has been selected by NASA for launch in 2018 as an Astrophysics Explorer mission, and is expected to discover a thousand or more planets that are smaller in size than Neptune. TESS will employ four wide-field optical charge-coupled device (CCD) cameras with a band-pass of 650 nm–1050 nm to detect temporary drops in brightness of stars due to planetary transits. The 1050 nm limit is set by the quantum efficiency (QE) of the CCDs. The detector assembly consists of four back-illuminated MIT Lincoln Laboratory CCID-80 devices. Each CCID-80 device consists of 2048×2048 imaging array and 2048×2048 frame store regions. Very precise on-ground calibration and characterization of CCD detectors will significantly assist in the analysis of the science data obtained in space. The characterization of the absolute QE of the CCD detectors is a crucial part of the characterization process because QE affects the performance of the CCD significantly over the redder wavelengths at which TESS will be operating. An optical test bench with significantly high photometric stability has been developed to perform precise QE measurements. The design of the test setup along with key hardware, methodology, and results from the test campaign are presented.

  7. Quantum metrology

    International Nuclear Information System (INIS)

    Xiang Guo-Yong; Guo Guang-Can

    2013-01-01

    The statistical error is ineluctable in any measurement. Quantum techniques, especially with the development of quantum information, can help us squeeze the statistical error and enhance the precision of measurement. In a quantum system, there are some quantum parameters, such as the quantum state, quantum operator, and quantum dimension, which have no classical counterparts. So quantum metrology deals with not only the traditional parameters, but also the quantum parameters. Quantum metrology includes two important parts: measuring the physical parameters with a precision beating the classical physics limit and measuring the quantum parameters precisely. In this review, we will introduce how quantum characters (e.g., squeezed state and quantum entanglement) yield a higher precision, what the research areas are scientists most interesting in, and what the development status of quantum metrology and its perspectives are. (topical review - quantum information)

  8. Commensurate scale relations: Precise tests of quantum chromodynamics without scale or scheme ambiguity

    International Nuclear Information System (INIS)

    Brodsky, S.J.; Lu, H.J.

    1994-10-01

    We derive commensurate scale relations which relate perturbatively calculable QCD observables to each other, including the annihilation ratio R e+ e - , the heavy quark potential, τ decay, and radiative corrections to structure function sum rules. For each such observable one can define an effective charge, such as α R (√s)/π ≡ R e+ e - (√s)/(3Σe q 2 )-1. The commensurate scale relation connecting the effective charges for observables A and B has the form α A (Q A ) α B (Q B )(1 + r A/Bπ / αB + hor-ellipsis), where the coefficient r A/B is independent of the number of flavors ∫ contributing to coupling renormalization, as in BLM scale-fixing. The ratio of scales Q A /Q B is unique at leading order and guarantees that the observables A and B pass through new quark thresholds at the same physical scale. In higher orders a different renormalization scale Q n* is assigned for each order n in the perturbative series such that the coefficients of the series are identical to that of a invariant theory. The commensurate scale relations and scales satisfy the renormalization group transitivity rule which ensures that predictions in PQCD are independent of the choice of an intermediate renormalization scheme C. In particular, scale-fixed predictions can be made without reference to theoretically constructed singular renormalization schemes such as MS. QCD can thus be tested in a new and precise way by checking that the effective charges of observables track both in their relative normalization and in their commensurate scale dependence. The commensurate scale relations which relate the radiative corrections to the annihilation ratio R e + e - to the radiative corrections for the Bjorken and Gross-Llewellyn Smith sum rules are particularly elegant and interesting

  9. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

    International Nuclear Information System (INIS)

    Caffarel, Michel; Applencourt, Thomas; Scemama, Anthony; Giner, Emmanuel

    2016-01-01

    All-electron Fixed-node Diffusion Monte Carlo calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a selected Configuration Interaction calculation [Configuration Interaction using a Perturbative Selection done Iteratively (CIPSI) method] including up to about 1.4 × 10 6 of determinants. Calculations are made using the cc-pCVnZ family of basis sets, with n = 2 to 5. In contrast with most quantum Monte Carlo works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of −76.437 44(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number n and the Complete Basis Set limit associated with exact nodes is easily extracted. The resulting energy of −76.438 94(12) — in perfect agreement with the best experimentally derived value — is the most accurate theoretical estimate reported so far. We emphasize that employing selected configuration interaction nodes of increasing quality in a given family of basis sets may represent a simple, deterministic, reproducible, and systematic way of controlling the fixed-node error in diffusion Monte Carlo.

  10. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

    Energy Technology Data Exchange (ETDEWEB)

    Caffarel, Michel; Applencourt, Thomas; Scemama, Anthony [Laboratoire de Chimie et Physique Quantique, CNRS-Université de Toulouse, Toulouse (France); Giner, Emmanuel [Dipartimento di Scienze Chimiche e Farmaceutiche, Universit degli Studi di Ferrara, Ferrara (Italy)

    2016-04-21

    All-electron Fixed-node Diffusion Monte Carlo calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a selected Configuration Interaction calculation [Configuration Interaction using a Perturbative Selection done Iteratively (CIPSI) method] including up to about 1.4 × 10{sup 6} of determinants. Calculations are made using the cc-pCVnZ family of basis sets, with n = 2 to 5. In contrast with most quantum Monte Carlo works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of −76.437 44(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number n and the Complete Basis Set limit associated with exact nodes is easily extracted. The resulting energy of −76.438 94(12) — in perfect agreement with the best experimentally derived value — is the most accurate theoretical estimate reported so far. We emphasize that employing selected configuration interaction nodes of increasing quality in a given family of basis sets may represent a simple, deterministic, reproducible, and systematic way of controlling the fixed-node error in diffusion Monte Carlo.

  11. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

    Science.gov (United States)

    Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

    2014-01-01

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

  12. A Monte Carlo Simulation Comparing the Statistical Precision of Two High-Stakes Teacher Evaluation Methods: A Value-Added Model and a Composite Measure

    Science.gov (United States)

    Spencer, Bryden

    2016-01-01

    Value-added models are a class of growth models used in education to assign responsibility for student growth to teachers or schools. For value-added models to be used fairly, sufficient statistical precision is necessary for accurate teacher classification. Previous research indicated precision below practical limits. An alternative approach has…

  13. Enhancement of precision and accuracy by Monte-Carlo simulation of a well-type pressurized ionization chamber used in radionuclide metrology

    International Nuclear Information System (INIS)

    Kryeziu, D.

    2006-09-01

    The aim of this work was to test and validate the Monte-Carlo (MC) ionization chamber simulation method in calculating the activity of radioactive solutions. This is required when no or not sufficient experimental calibration figures are available as well as to improve the accuracy of activity measurements for other radionuclides. Well-type or 4π γ ISOCAL IV ionization chambers (IC) are widely used in many national standard laboratories around the world. As secondary standard measuring systems these radionuclide calibrators serve to maintain measurement consistency checks and to ensure the quality of standards disseminated to users for a wide range of radionuclide where many of them are with special interest in nuclear medicine as well as in different applications on radionuclide metrology. For the studied radionuclides the calibration figures (efficiencies) and their respective volume correction factors are determined by using the PENELOPE MC computer code system. The ISOCAL IV IC filled with nitrogen gas at approximately 1 MPa is simulated. The simulated models of the chamber are designed by means of reduced quadric equation and applying the appropriate mathematical transformations. The simulations are done for various container geometries of the standard solution which take forms of: i) sealed Jena glass 5 ml PTB standard ampoule, ii) 10 ml (P6) vial and iii) 10 R Schott Type 1+ vial. Simulation of the ISOCAL IV IC is explained. The effect of density variation of the nitrogen filling gas on the sensitivity of the chamber is investigated. The code is also used to examine the effects of using lead and copper shields as well as to evaluate the sensitivity of the chamber to electrons and positrons. Validation of the Monte-Carlo simulation method has been proved by comparing the Monte-Carlo simulation calculated and experimental calibration figures available from the National Physical Laboratory (NPL) England which are deduced from the absolute activity

  14. Synthesis and application of luminescent single CdS quantum dot encapsulated silica nanoparticles directed for precision optical bioimaging

    Directory of Open Access Journals (Sweden)

    Veeranarayanan S

    2012-07-01

    Full Text Available Srivani Veeranarayanan, Aby Cheruvathoor Poulose, M Sheikh Mohamed, Yutaka Nagaoka, Seiki Iwai, Yuya Nakagame, Shosaku Kashiwada, Yasuhiko Yoshida, Toru Maekawa, D Sakthi KumarBio Nano Electronics Research Centre, Graduate School of Interdisciplinary New Science, Toyo University, Kawagoe, JapanAbstract: This paper presents the synthesis of aqueous cadmium sulfide (CdS quantum dots (QDs and silica-encapsulated CdS QDs by reverse microemulsion method and utilized as targeted bio-optical probes. We report the role of CdS as an efficient cell tag with fluorescence on par with previously documented cadmium telluride and cadmium selenide QDs, which have been considered to impart high levels of toxicity. In this study, the toxicity of bare QDs was efficiently quenched by encapsulating them in a biocompatible coat of silica. The toxicity profile and uptake of bare CdS QDs and silica-coated QDs, along with the CD31-labeled, silica-coated CdS QDs on human umbilical vein endothelial cells and glioma cells, were investigated. The effect of size, along with the time-dependent cellular uptake of the nanomaterials, has also been emphasized. Enhanced, high-specificity imaging toward endothelial cell lines in comparison with glioma cells was achieved with CD31 antibody-conjugated nanoparticles. The silica-coated nanomaterials exhibited excellent biocompatibility and greater photostability inside live cells, in addition to possessing an extended shelf life. In vivo biocompatibility and localization study of silica-coated CdS QDs in medaka fish embryos, following direct nanoparticle exposure for 24 hours, authenticated the nanomaterials' high potential for in vivo imaging, augmented with superior biocompatibility. As expected, CdS QD-treated embryos showed 100% mortality, whereas the silica-coated QD-treated embryos stayed viable and healthy throughout and after the experiments, devoid of any deformities. We provide highly cogent and convincing evidence for such

  15. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    International Nuclear Information System (INIS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-01-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  16. Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu).

    Science.gov (United States)

    Hou, Aiqiang; Zhou, Xiaojun; Wang, Ting; Wang, Fan

    2018-05-15

    Achieving both bond dissociation energies (BDEs) and their trends for the R-X bonds with R = Me, Et, i-Pr, and t-Bu reliably is nontrivial. Density functional theory (DFT) methods with traditional exchange-correlation functionals usually have large error on both the BDEs and their trends. The M06-2X functional gives rise to reliable BDEs, but the relative BDEs are determined not as accurately. More demanding approaches such as some double-hybrid functionals, for example, G4 and CCSD(T), are generally required to achieve the BDEs and their trends reliably. The fixed-node diffusion quantum Monte Carlo method (FN-DMC) is employed to calculated BDEs of these R-X bonds with X = H, CH 3 , OCH 3 , OH, and F in this work. The single Slater-Jastrow wave function is adopted as trial wave function, and pseudopotentials (PPs) developed for quantum Monte Carlo calculations are chosen. Error of these PPs is modest in wave function methods, while it is more pronounced in DFT calculations. Our results show that accuracy of BDEs with FN-DMC is similar to that of M06-2X and G4, and trends in BDEs are calculated more reliably than M06-2X. Both BDEs and trends in BDEs of these bonds are reproduced reasonably with FN-DMC. FN-DMC using PPs can thus be applied to BDEs and their trends of similar chemical bonds in larger molecules reliably and provide valuable information on properties of these molecules.

  17. High-precision two-dimensional atom localization via quantum interference in a tripod-type system

    International Nuclear Information System (INIS)

    Wang, Zhiping; Yu, Benli

    2014-01-01

    A scheme is proposed for high-precision two-dimensional atom localization in a four-level tripod-type atomic system via measurement of the excited state population. It is found that because of the position-dependent atom–field interaction, the precision of 2D atom localization can be significantly improved by appropriately adjusting the system parameters. Our scheme may be helpful in laser cooling or atom nanolithography via high-precision and high-resolution atom localization. (letter)

  18. Precise adjustment of the orientation of a crystal mounted on a goniometric head; Reglage precis de l'orientation d'un cristal monte sur une tete goniometrique

    Energy Technology Data Exchange (ETDEWEB)

    Tournarie, M [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires; Curien, H [Laboratoire de Mineralogie-Cristallographie, Sorbonne, 75 - Paris (France)

    1959-07-01

    Trigonometric calculus required to give the orientation of a crystal with a good accuracy, is presented in order to show the use of an E 101 computer. (author) [French] Les calculs trigonometriques necessaires pour orienter d'une maniere precise un cristal sont presentes en vue de leur execution sur une machine E 101. (auteur)

  19. Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas

    International Nuclear Information System (INIS)

    Kwon, Y.; Ceperley, D.M.; Martin, R.M.

    1994-01-01

    Excitations of the two-dimensional electron gas, including many-body effects, are calculated with a variational Monte Carlo method. Correlated sampling is introduced to calculate small energy differences between different excitations. The usual pair-product (Slater-Jastrow) trial wave function is found to lack certain correlations entirely so that backflow correlation is crucial. From the excitation energies calculated here, we determine Fermi-liquid parameters and related physical quantities such as the effective mass and the Lande g factor of the system. Our results for the effective mass are compared with previous analytic calculations

  20. A widely tunable 10-μm quantum cascade laser phase-locked to a state-of-the-art mid-infrared reference for precision molecular spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sow, P. L. T.; Mejri, S.; Tokunaga, S. K.; Lopez, O.; Argence, B.; Chardonnet, C.; Darquié, B., E-mail: benoit.darquie@univ-paris13.fr [CNRS, UMR 7538, LPL, 93430 Villetaneuse (France); Université Paris 13, Sorbonne Paris Cité, Laboratoire de Physique des Lasers, 93430 Villetaneuse (France); Goncharov, A.; Amy-Klein, A.; Daussy, C. [Université Paris 13, Sorbonne Paris Cité, Laboratoire de Physique des Lasers, 93430 Villetaneuse (France); CNRS, UMR 7538, LPL, 93430 Villetaneuse (France)

    2014-06-30

    We report the coherent phase-locking of a quantum cascade laser (QCL) at 10-μm to the secondary frequency standard of this spectral region, a CO{sub 2} laser stabilized on a saturated absorption line of OsO{sub 4}. The stability and accuracy of the standard are transferred to the QCL resulting in a line width of the order of 10 Hz, and leading to the narrowest QCL to date. The locked QCL is then used to perform absorption spectroscopy spanning 6 GHz of NH{sub 3} and methyltrioxorhenium, two species of interest for applications in precision measurements.

  1. Porphyrins as Corrosion Inhibitors for N80 Steel in 3.5% NaCl Solution: Electrochemical, Quantum Chemical, QSAR and Monte Carlo Simulations Studies

    Directory of Open Access Journals (Sweden)

    Ambrish Singh

    2015-08-01

    Full Text Available The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl-21H,23H-porphyrin (HPTB, 5,10,15,20-tetra(4-pyridyl-21H,23H-porphyrin (T4PP, 4,4′,4″,4‴-(porphyrin-5,10,15,20-tetrayltetrakis(benzoic acid (THP and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP was studied using electrochemical impedance spectroscopy (EIS, potentiodynamic polarization, scanning electrochemical microscopy (SECM and scanning electron microscopy (SEM techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.

  2. Progress towards an effective model for FeSe from high-accuracy first-principles quantum Monte Carlo

    Science.gov (United States)

    Busemeyer, Brian; Wagner, Lucas K.

    While the origin of superconductivity in the iron-based materials is still controversial, the proximity of the superconductivity to magnetic order is suggestive that magnetism may be important. Our previous work has suggested that first-principles Diffusion Monte Carlo (FN-DMC) can capture magnetic properties of iron-based superconductors that density functional theory (DFT) misses, but which are consistent with experiment. We report on the progress of efforts to find simple effective models consistent with the FN-DMC description of the low-lying Hilbert space of the iron-based superconductor, FeSe. We utilize a procedure outlined by Changlani et al.[1], which both produces parameter values and indications of whether the model is a good description of the first-principles Hamiltonian. Using this procedure, we evaluate several models of the magnetic part of the Hilbert space found in the literature, as well as the Hubbard model, and a spin-fermion model. We discuss which interaction parameters are important for this material, and how the material-specific properties give rise to these interactions. U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program under Award No. FG02-12ER46875, as well as the NSF Graduate Research Fellowship Program.

  3. Density functional theory versus quantum Monte Carlo simulations of Fermi gases in the optical-lattice arena★

    Science.gov (United States)

    Pilati, Sebastiano; Zintchenko, Ilia; Troyer, Matthias; Ancilotto, Francesco

    2018-04-01

    We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices (OLs) computed via density functional theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus is on a half-filled one-dimensional OLs, for which the DMC simulations performed within the fixed-node approach provide unbiased results. This allows us to demonstrate that the local spin-density approximation (LSDA) to the exchange-correlation functional of DFT is very accurate in the weak and intermediate interactions regime, and also to underline its limitations close to the strongly-interacting Tonks-Girardeau limit and in very deep OLs. We also consider a three-dimensional OL at quarter filling, showing also in this case the high accuracy of the LSDA in the moderate interaction regime. The one-dimensional data provided in this study may represent a useful benchmark to further develop DFT methods beyond the LSDA and they will hopefully motivate experimental studies to accurately measure the equation of state of Fermi gases in higher-dimensional geometries. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2018-90021-1.

  4. Combined quantum chemistry and Monte Carlo simulation of competitive adsorption of O{sub 2} and OH on Pt surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Li, Rui, E-mail: ruililcu@gmail.com [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Li, Haibo; Xu, Shuling [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Liu, Jifeng, E-mail: liujifeng111@gmail.com [Key Laboratory of Food Nutrition and Safety, Ministry of Education of China, Tianjin University of Science and Technology, Tianjin 300457 (China)

    2017-07-15

    Highlights: • Competitive adsorption of O{sub 2} and OH on different Pt surfaces was theoretically studied. • The adsorption energies of O{sub 2} and OH depend on the Pt surfaces and the adsorption sites. • The order of O{sub 2} adsorption efficiency was characterized. - Abstract: To obtain a microscopic explanation on the difference of oxygen reduction reaction activity on different Pt low index surfaces, we simulated competitive adsorptions of O{sub 2} and OH on four Pt low index surfaces. Firstly, all possible chemical adsorption configurations of the O{sub 2} and OH molecules on the three surfaces were acquired through density functional theory. The distribution of these configurations on the different surfaces was collected from Monte Carlo simulations. Our results demonstrated that the adsorption energy order of O{sub 2} on different surfaces was (110)(1 × 2) > (110) > (100) > (111) and that the adsorption energy order of the OH molecules on Pt surfaces was the same. Considering the competitive adsorption of O{sub 2} and OH on Pt surfaces, the final O{sub 2} adsorption efficiencies order of three surfaces was (111) > (110) > (100) > (110)(1 × 2), which was consistent with the experimental activities of oxygen reduction. Our study provided theoretical references for previous experimental studies and had important significance for the understanding of oxygen adsorption on Pt surfaces.

  5. Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition.

    Science.gov (United States)

    Barreto, Rafael C; Coutinho, Kaline; Georg, Herbert C; Canuto, Sylvio

    2009-03-07

    A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The solute polarization is included using electrostatic embedded calculations at the MP2/aug-cc-pVDZ level giving a dipole moment of 2.25 D, corresponding to an increase of 76% compared to the calculated gas-phase value. Using statistically uncorrelated configurations sampled from the MC simulation, first-principle size-extensive calculations are performed to obtain the solvatochromic shift. Analysis is then made of the origin of the blue shift. Results both at the optimized geometry and in room-temperature liquid water show that hydrogen bonds of water with phenol promote a red shift when phenol is the proton-donor and a blue shift when phenol is the proton-acceptor. In the case of the optimized clusters the calculated shifts are in very good agreement with results obtained from mass-selected free jet expansion experiments. In the liquid case the contribution of the solute-solvent hydrogen bonds partially cancels and the total shift obtained is dominated by the contribution of the outer solvent water molecules. Our best result, including both inner and outer water molecules, is 570 +/- 35 cm(-1), in very good agreement with the small experimental shift of 460 cm(-1) for the absorption maximum.

  6. The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study.

    Science.gov (United States)

    Hongo, Kenta; Cuong, Nguyen Thanh; Maezono, Ryo

    2013-02-12

    We report fixed-node diffusion Monte Carlo (DMC) calculations of stacking interaction energy between two adenine(A)-thymine(T) base pairs in B-DNA (AA:TT), for which reference data are available, obtained from a complete basis set estimate of CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples). We consider four sets of nodal surfaces obtained from self-consistent field calculations and examine how the different nodal surfaces affect the DMC potential energy curves of the AA:TT molecule and the resulting stacking energies. We find that the DMC potential energy curves using the different nodes look similar to each other as a whole. We also benchmark the performance of various quantum chemistry methods, including Hartree-Fock (HF) theory, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT). The DMC and recently developed DFT results of the stacking energy reasonably agree with the reference, while the HF, MP2, and conventional DFT methods give unsatisfactory results.

  7. Kinetic Monte Carlo simulations and cross-sectional scanning tunneling microscopy as tools to investigate the heteroepitaxial capping of self-assembled quantum dots

    NARCIS (Netherlands)

    Keizer, J.G.; Koenraad, P.M.; Smereka, P.; Ulloa, J.M.; Guzman, A.; Hierro, A.

    2012-01-01

    In the last decade, an ever increasing understanding of heteroepitaxial growth has paved the way for the fabrication of a multitude of self-assembled nanostructures. Nowadays, nanostructures such as quantum rings,1 quantum wires,2 quantum dashes,3 quantum rods,4 and quantum dots (QDs)5 can be grown

  8. Quantum

    CERN Document Server

    Al-Khalili, Jim

    2003-01-01

    In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.

  9. Quantum-dot size and thin-film dielectric constant: precision measurement and disparity with simple models.

    Science.gov (United States)

    Grinolds, Darcy D W; Brown, Patrick R; Harris, Daniel K; Bulovic, Vladimir; Bawendi, Moungi G

    2015-01-14

    We study the dielectric constant of lead sulfide quantum dot (QD) films as a function of the volume fraction of QDs by varying the QD size and keeping the ligand constant. We create a reliable QD sizing curve using small-angle X-ray scattering (SAXS), thin-film SAXS to extract a pair-distribution function for QD spacing, and a stacked-capacitor geometry to measure the capacitance of the thin film. Our data support a reduced dielectric constant in nanoparticles.

  10. Three-dimensional imaging for precise structural control of Si quantum dot networks for all-Si solar cells

    Science.gov (United States)

    Kourkoutis, Lena F.; Hao, Xiaojing; Huang, Shujuan; Puthen-Veettil, Binesh; Conibeer, Gavin; Green, Martin A.; Perez-Wurfl, Ivan

    2013-07-01

    All-Si tandem solar cells based on Si quantum dots (QDs) are a promising approach to future high-performance, thin film solar cells using abundant, stable and non-toxic materials. An important prerequisite to achieve a high conversion efficiency in such cells is the ability to control the geometry of the Si QD network. This includes the ability to control both, the size and arrangement of Si QDs embedded in a higher bandgap matrix. Using plasmon tomography we show the size, shape and density of Si QDs, that form in Si rich oxide (SRO)/SiO2 multilayers upon annealing, can be controlled by varying the SRO stoichiometry. Smaller, more spherical QDs of higher densities are obtained at lower Si concentrations. In richer SRO layers ellipsoidal QDs tend to form. Using electronic structure calculations within the effective mass approximation we show that ellipsoidal QDs give rise to reduced inter-QD coupling in the layer. Efficient carrier transport via mini-bands is in this case more likely across the multilayers provided the SiO2 spacer layer is thin enough to allow coupling in the vertical direction.All-Si tandem solar cells based on Si quantum dots (QDs) are a promising approach to future high-performance, thin film solar cells using abundant, stable and non-toxic materials. An important prerequisite to achieve a high conversion efficiency in such cells is the ability to control the geometry of the Si QD network. This includes the ability to control both, the size and arrangement of Si QDs embedded in a higher bandgap matrix. Using plasmon tomography we show the size, shape and density of Si QDs, that form in Si rich oxide (SRO)/SiO2 multilayers upon annealing, can be controlled by varying the SRO stoichiometry. Smaller, more spherical QDs of higher densities are obtained at lower Si concentrations. In richer SRO layers ellipsoidal QDs tend to form. Using electronic structure calculations within the effective mass approximation we show that ellipsoidal QDs give rise to

  11. Precise measurement of coupling strength and high temperature quantum effect in a nonlinearly coupled qubit-oscillator system

    Science.gov (United States)

    Ge, Li; Zhao, Nan

    2018-04-01

    We study the coherence dynamics of a qubit coupled to a harmonic oscillator with both linear and quadratic interactions. As long as the linear coupling strength is much smaller than the oscillator frequency, the long time behavior of the coherence is dominated by the quadratic coupling strength g 2. The coherence decays and revives at a period , with the width of coherence peak decreasing as the temperature increases, hence providing a way to measure g 2 precisely without cooling. Unlike the case of linear coupling, here the coherence dynamics never reduces to the classical limit in which the oscillator is classical. Finally, the validity of linear coupling approximation is discussed and the coherence under Hahn-echo is evaluated.

  12. A Precisely Assembled Carbon Source to Synthesize Fluorescent Carbon Quantum Dots for Sensing Probes and Bioimaging Agents.

    Science.gov (United States)

    Qiao, Yiqiang; Luo, Dan; Yu, Min; Zhang, Ting; Cao, Xuanping; Zhou, Yanheng; Liu, Yan

    2018-02-09

    A broad range of carbon sources have been used to fabricate varieties of carbon quantum dots (CQDs). However, the majority of these studies concern the influence of primary structures and chemical compositions of precursors on the CQDs; it is still unclear whether or not the superstructures of carbon sources have effects on the physiochemical properties of the synthetic CQDs. In this work, the concept of molecular assembly is first introduced into the design of a new carbon source. Compared with the tropocollagen molecules, the hierarchically assembled collagen scaffolds, as a new carbon source, immobilize functional groups of the precursors through hydrogen bonds, electrostatic attraction, and hydrophobic forces. Moreover, the accumulation of functional groups in collagen self-assembly further promotes the covalent bond formation in the obtained CQDs through a hydrothermal process. Both of these two chemical superiorities give rise to high quality CQDs with enhanced emission. The assembled collagen scaffold-based CQDs with heteroatom doping exhibit superior stability, and could be further applied as effective fluorescent probes for Fe 3+ detection and cellular cytosol imaging. These findings open a wealth of possibilities to explore more nanocarbons from precursors with assembled superstructures. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Three-dimensional imaging for precise structural control of Si quantum dot networks for all-Si solar cells.

    Science.gov (United States)

    Kourkoutis, Lena F; Hao, Xiaojing; Huang, Shujuan; Puthen-Veettil, Binesh; Conibeer, Gavin; Green, Martin A; Perez-Wurfl, Ivan

    2013-08-21

    All-Si tandem solar cells based on Si quantum dots (QDs) are a promising approach to future high-performance, thin film solar cells using abundant, stable and non-toxic materials. An important prerequisite to achieve a high conversion efficiency in such cells is the ability to control the geometry of the Si QD network. This includes the ability to control both, the size and arrangement of Si QDs embedded in a higher bandgap matrix. Using plasmon tomography we show the size, shape and density of Si QDs, that form in Si rich oxide (SRO)/SiO2 multilayers upon annealing, can be controlled by varying the SRO stoichiometry. Smaller, more spherical QDs of higher densities are obtained at lower Si concentrations. In richer SRO layers ellipsoidal QDs tend to form. Using electronic structure calculations within the effective mass approximation we show that ellipsoidal QDs give rise to reduced inter-QD coupling in the layer. Efficient carrier transport via mini-bands is in this case more likely across the multilayers provided the SiO2 spacer layer is thin enough to allow coupling in the vertical direction.

  14. Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, F.A.; Hood, R.Q.; Kent, P.C.

    2009-01-01

    We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication (Phys. Rev. B 77 245110 (2008)). Tests of the method are

  15. Mean field simulation for Monte Carlo integration

    CERN Document Server

    Del Moral, Pierre

    2013-01-01

    In the last three decades, there has been a dramatic increase in the use of interacting particle methods as a powerful tool in real-world applications of Monte Carlo simulation in computational physics, population biology, computer sciences, and statistical machine learning. Ideally suited to parallel and distributed computation, these advanced particle algorithms include nonlinear interacting jump diffusions; quantum, diffusion, and resampled Monte Carlo methods; Feynman-Kac particle models; genetic and evolutionary algorithms; sequential Monte Carlo methods; adaptive and interacting Marko

  16. Exact Monte Carlo for molecules

    International Nuclear Information System (INIS)

    Lester, W.A. Jr.; Reynolds, P.J.

    1985-03-01

    A brief summary of the fixed-node quantum Monte Carlo method is presented. Results obtained for binding energies, the classical barrier height for H + H 2 , and the singlet-triplet splitting in methylene are presented and discussed. 17 refs

  17. Precise determination of universal finite volume observables in the Gross-Neveu model

    Energy Technology Data Exchange (ETDEWEB)

    Korzec, T.

    2007-01-26

    The Gross-Neveu model is a quantum field theory in two space time dimensions that shares many features with quantum chromo dynamics. In this thesis the continuum model and its discretized versions are reviewed and a finite volume renormalization scheme is introduced and tested. Calculations in the limit of infinitely many fermion flavors as well as perturbative computations are carried out. In extensive Monte-Carlo simulations of the one flavor and the four flavor lattice models with Wilson fermions a set of universal finite volume observables is calculated to a high precision. In the one flavor model which is equivalent to the massless Thirring model the continuum extrapolated Monte-Carlo results are confronted with an exact solution of the model. (orig.)

  18. Precise determination of universal finite volume observables in the Gross-Neveu model

    International Nuclear Information System (INIS)

    Korzec, T.

    2007-01-01

    The Gross-Neveu model is a quantum field theory in two space time dimensions that shares many features with quantum chromo dynamics. In this thesis the continuum model and its discretized versions are reviewed and a finite volume renormalization scheme is introduced and tested. Calculations in the limit of infinitely many fermion flavors as well as perturbative computations are carried out. In extensive Monte-Carlo simulations of the one flavor and the four flavor lattice models with Wilson fermions a set of universal finite volume observables is calculated to a high precision. In the one flavor model which is equivalent to the massless Thirring model the continuum extrapolated Monte-Carlo results are confronted with an exact solution of the model. (orig.)

  19. Precision manufacturing

    CERN Document Server

    Dornfeld, David

    2008-01-01

    Today there is a high demand for high-precision products. The manufacturing processes are now highly sophisticated and derive from a specialized genre called precision engineering. Precision Manufacturing provides an introduction to precision engineering and manufacturing with an emphasis on the design and performance of precision machines and machine tools, metrology, tooling elements, machine structures, sources of error, precision machining processes and precision process planning. As well as discussing the critical role precision machine design for manufacturing has had in technological developments over the last few hundred years. In addition, the influence of sustainable manufacturing requirements in precision processes is introduced. Drawing upon years of practical experience and using numerous examples and illustrative applications, David Dornfeld and Dae-Eun Lee cover precision manufacturing as it applies to: The importance of measurement and metrology in the context of Precision Manufacturing. Th...

  20. Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

    Science.gov (United States)

    Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan

    2018-02-01

    Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.

  1. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    Science.gov (United States)

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

    2014-12-09

    We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

  2. Quantumness beyond quantum mechanics

    International Nuclear Information System (INIS)

    Sanz, Ángel S

    2012-01-01

    Bohmian mechanics allows us to understand quantum systems in the light of other quantum traits than the well-known ones (coherence, diffraction, interference, tunnelling, discreteness, entanglement, etc.). Here the discussion focusses precisely on two of these interesting aspects, which arise when quantum mechanics is thought within this theoretical framework: the non-crossing property, which allows for distinguishability without erasing interference patterns, and the possibility to define quantum probability tubes, along which the probability remains constant all the way. Furthermore, taking into account this hydrodynamic-like description as a link, it is also shown how this knowledge (concepts and ideas) can be straightforwardly transferred to other fields of physics (for example, the transmission of light along waveguides).

  3. Quantum dots

    International Nuclear Information System (INIS)

    Kouwenhoven, L.; Marcus, C.

    1998-01-01

    Quantum dots are man-made ''droplets'' of charge that can contain anything from a single electron to a collection of several thousand. Their typical dimensions range from nanometres to a few microns, and their size, shape and interactions can be precisely controlled through the use of advanced nanofabrication technology. The physics of quantum dots shows many parallels with the behaviour of naturally occurring quantum systems in atomic and nuclear physics. Indeed, quantum dots exemplify an important trend in condensed-matter physics in which researchers study man-made objects rather than real atoms or nuclei. As in an atom, the energy levels in a quantum dot become quantized due to the confinement of electrons. With quantum dots, however, an experimentalist can scan through the entire periodic table by simply changing a voltage. In this article the authors describe how quantum dots make it possible to explore new physics in regimes that cannot otherwise be accessed in the laboratory. (UK)

  4. Direct phase-locking of a 8.6-μm quantum cascade laser to a mid-IR optical frequency comb: application to precision spectroscopy of N2O.

    Science.gov (United States)

    Gambetta, Alessio; Cassinerio, Marco; Coluccelli, Nicola; Fasci, Eugenio; Castrillo, Antonio; Gianfrani, Livio; Gatti, Davide; Marangoni, Marco; Laporta, Paolo; Galzerano, Gianluca

    2015-02-01

    We developed a high-precision spectroscopic system at 8.6 μm based on direct heterodyne detection and phase-locking of a room-temperature quantum-cascade-laser against an harmonic, 250-MHz mid-IR frequency comb obtained by difference-frequency generation. The ∼30  dB signal-to-noise ratio of the detected beat-note together with the achieved closed-loop locking bandwidth of ∼500  kHz allows for a residual integrated phase noise of 0.78 rad (1 Hz-5 MHz), for an ultimate resolution of ∼21  kHz, limited by the measured linewidth of the mid-IR comb. The system was used to perform absolute measurement of line-center frequencies for the rotational components of the ν2 vibrational band of N2O, with a relative precision of 3×10(-10).

  5. Why precision?

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes

    2012-05-15

    Precision measurements together with exact theoretical calculations have led to steady progress in fundamental physics. A brief survey is given on recent developments and current achievements in the field of perturbative precision calculations in the Standard Model of the Elementary Particles and their application in current high energy collider data analyses.

  6. Why precision?

    International Nuclear Information System (INIS)

    Bluemlein, Johannes

    2012-05-01

    Precision measurements together with exact theoretical calculations have led to steady progress in fundamental physics. A brief survey is given on recent developments and current achievements in the field of perturbative precision calculations in the Standard Model of the Elementary Particles and their application in current high energy collider data analyses.

  7. Quantum measurement in quantum optics

    International Nuclear Information System (INIS)

    Kimble, H.J.

    1993-01-01

    Recent progress in the generation and application of manifestly quantum or nonclassical states of the electromagnetic field is reviewed with emphasis on the research of the Quantum Optics Group at Caltech. In particular, the possibilities for spectroscopy with non-classical light are discussed both in terms of improved quantitative measurement capabilities and for the fundamental alteration of atomic radiative processes. Quantum correlations for spatially extended systems are investigated in a variety of experiments which utilize nondegenerate parametric down conversion. Finally, the prospects for measurement of the position of a free mass with precision beyond the standard quantum limit are briefly considered. (author). 38 refs., 1 fig

  8. Precision Experiments at LEP

    CERN Document Server

    de Boer, Wim

    2015-01-01

    The Large Electron Positron Collider (LEP) established the Standard Model (SM) of particle physics with unprecedented precision, including all its radiative corrections. These led to predictions for the masses of the top quark and Higgs boson, which were beautifully confirmed later on. After these precision measurements the Nobel Prize in Physics was awarded in 1999 jointly to 't Hooft and Veltman "for elucidating the quantum structure of electroweak interactions in physics". Another hallmark of the LEP results were the precise measurements of the gauge coupling constants, which excluded unification of the forces within the SM, but allowed unification within the supersymmetric extension of the SM. This increased the interest in Supersymmetry (SUSY) and Grand Unified Theories, especially since the SM has no candidate for the elusive dark matter, while Supersymmetry provides an excellent candidate for dark matter. In addition, Supersymmetry removes the quadratic divergencies of the SM and {\\it predicts} the Hig...

  9. Precision muonium spectroscopy

    International Nuclear Information System (INIS)

    Jungmann, Klaus P.

    2016-01-01

    The muonium atom is the purely leptonic bound state of a positive muon and an electron. It has a lifetime of 2.2 µs. The absence of any known internal structure provides for precision experiments to test fundamental physics theories and to determine accurate values of fundamental constants. In particular ground state hyperfine structure transitions can be measured by microwave spectroscopy to deliver the muon magnetic moment. The frequency of the 1s–2s transition in the hydrogen-like atom can be determined with laser spectroscopy to obtain the muon mass. With such measurements fundamental physical interactions, in particular quantum electrodynamics, can also be tested at highest precision. The results are important input parameters for experiments on the muon magnetic anomaly. The simplicity of the atom enables further precise experiments, such as a search for muonium–antimuonium conversion for testing charged lepton number conservation and searches for possible antigravity of muons and dark matter. (author)

  10. Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method

    Science.gov (United States)

    Gilbreth, C. N.; Alhassid, Y.

    2015-03-01

    Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.

  11. Operational interpretations of quantum discord

    International Nuclear Information System (INIS)

    Cavalcanti, D.; Modi, K.; Aolita, L.; Boixo, S.; Piani, M.; Winter, A.

    2011-01-01

    Quantum discord quantifies nonclassical correlations beyond the standard classification of quantum states into entangled and unentangled. Although it has received considerable attention, it still lacks any precise interpretation in terms of some protocol in which quantum features are relevant. Here we give quantum discord its first information-theoretic operational meaning in terms of entanglement consumption in an extended quantum-state-merging protocol. We further relate the asymmetry of quantum discord with the performance imbalance in quantum state merging and dense coding.

  12. Numerical calculations in quantum field theories

    International Nuclear Information System (INIS)

    Rebbi, C.

    1984-01-01

    Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references

  13. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.

    Science.gov (United States)

    Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G

    2013-01-07

    We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.

  14. Improved numerical methods for quantum field theory (Outstanding junior investigator award)

    International Nuclear Information System (INIS)

    Sokal, A.D.

    1992-01-01

    We are developing new and more efficient numerical methods for problems in quantum field theory. Our principal goal is to achieve radical reductions in critical slowing-down. We are concentrating at present on three new families of algorithms: multi-grid Monte Carlo, Swendsen-Wang and generalized Wolff-type embedding algorithms. In addition, we are making a high-precision numerical study of the hyperscaling conjecture for the self-avoiding walk, which is closely related to the triviality problem for var-phi 4 quantum field theory

  15. Improved numerical methods for quantum field theory (Outstanding junior investigator award)

    International Nuclear Information System (INIS)

    Sokal, A.D.

    1993-01-01

    We are developing new and more efficient numerical methods for problems in quantum field theory. Our principal goal is to achieve radical reductions in critical slowing-down. We are concentrating at present on three new families of algorithms: multi-grid Monte Carlo (MGMC), Swendsen-Wang (SW) and generalized Wolff-type embedding algorithms. In addition, we are making a high-precision numerical study of the hyperscaling conjecture for the self-avoiding walk, which is closely related to the triviality problem for var-phi 4 quantum field theory

  16. Monte Carlo simulations in theoretical physic

    International Nuclear Information System (INIS)

    Billoire, A.

    1991-01-01

    After a presentation of the MONTE CARLO method principle, the method is applied, first to the critical exponents calculations in the three dimensions ISING model, and secondly to the discrete quantum chromodynamic with calculation times in function of computer power. 28 refs., 4 tabs

  17. Shell model Monte Carlo methods

    International Nuclear Information System (INIS)

    Koonin, S.E.; Dean, D.J.; Langanke, K.

    1997-01-01

    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. (orig.)

  18. Shell model Monte Carlo methods

    International Nuclear Information System (INIS)

    Koonin, S.E.

    1996-01-01

    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; resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo 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, thermal behavior of γ-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs

  19. Quantum computer games: quantum minesweeper

    Science.gov (United States)

    Gordon, Michal; Gordon, Goren

    2010-07-01

    The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

  20. Precision translator

    Science.gov (United States)

    Reedy, Robert P.; Crawford, Daniel W.

    1984-01-01

    A precision translator for focusing a beam of light on the end of a glass fiber which includes two turning fork-like members rigidly connected to each other. These members have two prongs each with its separation adjusted by a screw, thereby adjusting the orthogonal positioning of a glass fiber attached to one of the members. This translator is made of simple parts with capability to keep adjustment even in condition of rough handling.

  1. Precision Cosmology

    Science.gov (United States)

    Jones, Bernard J. T.

    2017-04-01

    Preface; Notation and conventions; Part I. 100 Years of Cosmology: 1. Emerging cosmology; 2. The cosmic expansion; 3. The cosmic microwave background; 4. Recent cosmology; Part II. Newtonian Cosmology: 5. Newtonian cosmology; 6. Dark energy cosmological models; 7. The early universe; 8. The inhomogeneous universe; 9. The inflationary universe; Part III. Relativistic Cosmology: 10. Minkowski space; 11. The energy momentum tensor; 12. General relativity; 13. Space-time geometry and calculus; 14. The Einstein field equations; 15. Solutions of the Einstein equations; 16. The Robertson-Walker solution; 17. Congruences, curvature and Raychaudhuri; 18. Observing and measuring the universe; Part IV. The Physics of Matter and Radiation: 19. Physics of the CMB radiation; 20. Recombination of the primeval plasma; 21. CMB polarisation; 22. CMB anisotropy; Part V. Precision Tools for Precision Cosmology: 23. Likelihood; 24. Frequentist hypothesis testing; 25. Statistical inference: Bayesian; 26. CMB data processing; 27. Parametrising the universe; 28. Precision cosmology; 29. Epilogue; Appendix A. SI, CGS and Planck units; Appendix B. Magnitudes and distances; Appendix C. Representing vectors and tensors; Appendix D. The electromagnetic field; Appendix E. Statistical distributions; Appendix F. Functions on a sphere; Appendix G. Acknowledgements; References; Index.

  2. Quantum analogue computing.

    Science.gov (United States)

    Kendon, Vivien M; Nemoto, Kae; Munro, William J

    2010-08-13

    We briefly review what a quantum computer is, what it promises to do for us and why it is so hard to build one. Among the first applications anticipated to bear fruit is the quantum simulation of quantum systems. While most quantum computation is an extension of classical digital computation, quantum simulation differs fundamentally in how the data are encoded in the quantum computer. To perform a quantum simulation, the Hilbert space of the system to be simulated is mapped directly onto the Hilbert space of the (logical) qubits in the quantum computer. This type of direct correspondence is how data are encoded in a classical analogue computer. There is no binary encoding, and increasing precision becomes exponentially costly: an extra bit of precision doubles the size of the computer. This has important consequences for both the precision and error-correction requirements of quantum simulation, and significant open questions remain about its practicality. It also means that the quantum version of analogue computers, continuous-variable quantum computers, becomes an equally efficient architecture for quantum simulation. Lessons from past use of classical analogue computers can help us to build better quantum simulators in future.

  3. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    International Nuclear Information System (INIS)

    Artem’ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

    2016-01-01

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10 -7 –10 -3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder

  4. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    Science.gov (United States)

    Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

    2016-01-01

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

  5. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    Energy Technology Data Exchange (ETDEWEB)

    Artem’ev, V. A., E-mail: niitm@inbox.ru [Research Institute of Materials Technology (Russian Federation); Nezvanov, A. Yu. [Moscow State Industrial University (Russian Federation); Nesvizhevsky, V. V. [Institut Max von Laue—Paul Langevin (France)

    2016-01-15

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10{sup -7}–10{sup -3} eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

  6. Yet another Monte Carlo study of the Schwinger model

    International Nuclear Information System (INIS)

    Sogo, K.; Kimura, N.

    1986-01-01

    Some methodological improvements are introduced in the quantum Monte Carlo simulation of the 1 + 1 dimensional quantum electrodynamics (the Schwinger model). Properties at finite temperatures are investigated, concentrating on the existence of the chirality transition and of the deconfinement transition. (author)

  7. Yet another Monte Carlo study of the Schwinger model

    International Nuclear Information System (INIS)

    Sogo, K.; Kimura, N.

    1986-03-01

    Some methodological improvements are introduced in the quantum Monte Carlo simulation of the 1 + 1 dimensional quantum electrodynamics (the Schwinger model). Properties at finite temperatures are investigated, concentrating on the existence of the chirality transition and of the deconfinement transition. (author)

  8. Quantum mechanics symmetries

    CERN Document Server

    Greiner, Walter

    1989-01-01

    "Quantum Dynamics" is a major survey of quantum theory based on Walter Greiner's long-running and highly successful courses at the University of Frankfurt. The key to understanding in quantum theory is to reinforce lecture attendance and textual study by working through plenty of representative and detailed examples. Firm belief in this principle led Greiner to develop his unique course and to transform it into a remarkable and comprehensive text. The text features a large number of examples and exercises involving many of the most advanced topics in quantum theory. These examples give practical and precise demonstrations of how to use the often subtle mathematics behind quantum theory. The text is divided into five volumes: Quantum Mechanics I - An Introduction, Quantum Mechanics II - Symmetries, Relativistic Quantum Mechanics, Quantum Electrodynamics, Gauge Theory of Weak Interactions. These five volumes take the reader from the fundamental postulates of quantum mechanics up to the latest research in partic...

  9. Precision Airdrop (Largage de precision)

    Science.gov (United States)

    2005-12-01

    NAVIGATION TO A PRECISION AIRDROP OVERVIEW RTO-AG-300-V24 2 - 9 the point from various compass headings. As the tests are conducted, the resultant...rate. This approach avoids including a magnetic compass for the heading reference, which has difficulties due to local changes in the magnetic field...Scientifica della Difesa ROYAUME-UNI Via XX Settembre 123 Dstl Knowledge Services ESPAGNE 00187 Roma Information Centre, Building 247 SDG TECEN / DGAM

  10. Precisely predictable Dirac observables

    CERN Document Server

    Cordes, Heinz Otto

    2006-01-01

    This work presents a "Clean Quantum Theory of the Electron", based on Dirac’s equation. "Clean" in the sense of a complete mathematical explanation of the well known paradoxes of Dirac’s theory, and a connection to classical theory, including the motion of a magnetic moment (spin) in the given field, all for a charged particle (of spin ½) moving in a given electromagnetic field. This theory is relativistically covariant, and it may be regarded as a mathematically consistent quantum-mechanical generalization of the classical motion of such a particle, à la Newton and Einstein. Normally, our fields are time-independent, but also discussed is the time-dependent case, where slightly different features prevail. A "Schroedinger particle", such as a light quantum, experiences a very different (time-dependent) "Precise Predictablity of Observables". An attempt is made to compare both cases. There is not the Heisenberg uncertainty of location and momentum; rather, location alone possesses a built-in uncertainty ...

  11. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

    Science.gov (United States)

    Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

    2016-03-08

    A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

  12. Puzzles in studies of quantum chaos

    International Nuclear Information System (INIS)

    Xu Gongou

    1994-01-01

    Puzzles in studies of quantum chaos are discussed. From the view of global properties of quantum states, it is clarified that quantum chaos originates from the break-down of invariant properties of quantum canonical transformations. There exist precise correspondences between quantum and classical chaos

  13. Spin-based quantum computation in multielectron quantum dots

    OpenAIRE

    Hu, Xuedong; Sarma, S. Das

    2001-01-01

    In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid state quantum computer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single spin system unles...

  14. ELECTROWEAK PHYSICS AND PRECISION STUDIES

    International Nuclear Information System (INIS)

    MARCIANO, W.

    2005-01-01

    The utility of precision electroweak measurements for predicting the Standard Model Higgs mass via quantum loop effects is discussed. Current values of m W , sin 2 θ W (m Z ) # ovr MS# and m t imply a relatively light Higgs which is below the direct experimental bound but possibly consistent with Supersymmetry expectations. The existence of Supersymmetry is further suggested by a 2σ discrepancy between experiment and theory for the muon anomalous magnetic moment. Constraints from precision studies on other types of ''New Physics'' are also briefly described

  15. Quantum quincunx in cavity quantum electrodynamics

    International Nuclear Information System (INIS)

    Sanders, Barry C.; Bartlett, Stephen D.; Tregenna, Ben; Knight, Peter L.

    2003-01-01

    We introduce the quantum quincunx, which physically demonstrates the quantum walk and is analogous to Galton's quincunx for demonstrating the random walk by employing gravity to draw pellets through pegs on a board, thereby yielding a binomial distribution of final peg locations. In contradistinction to the theoretical studies of quantum walks over orthogonal lattice states, we introduce quantum walks over nonorthogonal lattice states (specifically, coherent states on a circle) to demonstrate that the key features of a quantum walk are observable albeit for strict parameter ranges. A quantum quincunx may be realized with current cavity quantum electrodynamics capabilities, and precise control over decoherence in such experiments allows a remarkable decrease in the position noise, or spread, with increasing decoherence

  16. Monte Carlo dose distributions for radiosurgery

    International Nuclear Information System (INIS)

    Perucha, M.; Leal, A.; Rincon, M.; Carrasco, E.

    2001-01-01

    The precision of Radiosurgery Treatment planning systems is limited by the approximations of their algorithms and by their dosimetrical input data. This fact is especially important in small fields. However, the Monte Carlo methods is an accurate alternative as it considers every aspect of particle transport. In this work an acoustic neurinoma is studied by comparing the dose distribution of both a planning system and Monte Carlo. Relative shifts have been measured and furthermore, Dose-Volume Histograms have been calculated for target and adjacent organs at risk. (orig.)

  17. Electroweak precision measurements in CMS

    CERN Document Server

    Dordevic, Milos

    2017-01-01

    An overview of recent results on electroweak precision measurements from the CMS Collaboration is presented. Studies of the weak boson differential transverse momentum spectra, Z boson angular coefficients, forward-backward asymmetry of Drell-Yan lepton pairs and charge asymmetry of W boson production are made in comparison to the state-of-the-art Monte Carlo generators and theoretical predictions. The results show a good agreement with the Standard Model. As a proof of principle for future W mass measurements, a W-like analysis of the Z boson mass is performed.

  18. Lattice gauge theories and Monte Carlo simulations

    International Nuclear Information System (INIS)

    Rebbi, C.

    1981-11-01

    After some preliminary considerations, the discussion of quantum gauge theories on a Euclidean lattice takes up the definition of Euclidean quantum theory and treatment of the continuum limit; analogy is made with statistical mechanics. Perturbative methods can produce useful results for strong or weak coupling. In the attempts to investigate the properties of the systems for intermediate coupling, numerical methods known as Monte Carlo simulations have proved valuable. The bulk of this paper illustrates the basic ideas underlying the Monte Carlo numerical techniques and the major results achieved with them according to the following program: Monte Carlo simulations (general theory, practical considerations), phase structure of Abelian and non-Abelian models, the observables (coefficient of the linear term in the potential between two static sources at large separation, mass of the lowest excited state with the quantum numbers of the vacuum (the so-called glueball), the potential between two static sources at very small distance, the critical temperature at which sources become deconfined), gauge fields coupled to basonic matter (Higgs) fields, and systems with fermions

  19. Exploring Monte Carlo methods

    CERN Document Server

    Dunn, William L

    2012-01-01

    Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble

  20. Monte Carlo methods

    Directory of Open Access Journals (Sweden)

    Bardenet Rémi

    2013-07-01

    Full Text Available Bayesian inference often requires integrating some function with respect to a posterior distribution. Monte Carlo methods are sampling algorithms that allow to compute these integrals numerically when they are not analytically tractable. We review here the basic principles and the most common Monte Carlo algorithms, among which rejection sampling, importance sampling and Monte Carlo Markov chain (MCMC methods. We give intuition on the theoretical justification of the algorithms as well as practical advice, trying to relate both. We discuss the application of Monte Carlo in experimental physics, and point to landmarks in the literature for the curious reader.

  1. Quantum computing

    International Nuclear Information System (INIS)

    Steane, Andrew

    1998-01-01

    classical information theory and, arguably, quantum from classical physics. Basic quantum information ideas are next outlined, including qubits and data compression, quantum gates, the 'no cloning' property and teleportation. Quantum cryptography is briefly sketched. The universal quantum computer (QC) is described, based on the Church-Turing principle and a network model of computation. Algorithms for such a computer are discussed, especially those for finding the period of a function, and searching a random list. Such algorithms prove that a QC of sufficiently precise construction is not only fundamentally different from any computer which can only manipulate classical information, but can compute a small class of functions with greater efficiency. This implies that some important computational tasks are impossible for any device apart from a QC. To build a universal QC is well beyond the abilities of current technology. However, the principles of quantum information physics can be tested on smaller devices. The current experimental situation is reviewed, with emphasis on the linear ion trap, high-Q optical cavities, and nuclear magnetic resonance methods. These allow coherent control in a Hilbert space of eight dimensions (three qubits) and should be extendable up to a thousand or more dimensions (10 qubits). Among other things, these systems will allow the feasibility of quantum computing to be assessed. In fact such experiments are so difficult that it seemed likely until recently that a practically useful QC (requiring, say, 1000 qubits) was actually ruled out by considerations of experimental imprecision and the unavoidable coupling between any system and its environment. However, a further fundamental part of quantum information physics provides a solution to this impasse. This is quantum error correction (QEC). An introduction to QEC is provided. The evolution of the QC is restricted to a carefully chosen subspace of its Hilbert space. Errors are almost certain to

  2. Quantum computing

    Energy Technology Data Exchange (ETDEWEB)

    Steane, Andrew [Department of Atomic and Laser Physics, University of Oxford, Clarendon Laboratory, Oxford (United Kingdom)

    1998-02-01

    classical information theory and, arguably, quantum from classical physics. Basic quantum information ideas are next outlined, including qubits and data compression, quantum gates, the 'no cloning' property and teleportation. Quantum cryptography is briefly sketched. The universal quantum computer (QC) is described, based on the Church-Turing principle and a network model of computation. Algorithms for such a computer are discussed, especially those for finding the period of a function, and searching a random list. Such algorithms prove that a QC of sufficiently precise construction is not only fundamentally different from any computer which can only manipulate classical information, but can compute a small class of functions with greater efficiency. This implies that some important computational tasks are impossible for any device apart from a QC. To build a universal QC is well beyond the abilities of current technology. However, the principles of quantum information physics can be tested on smaller devices. The current experimental situation is reviewed, with emphasis on the linear ion trap, high-Q optical cavities, and nuclear magnetic resonance methods. These allow coherent control in a Hilbert space of eight dimensions (three qubits) and should be extendable up to a thousand or more dimensions (10 qubits). Among other things, these systems will allow the feasibility of quantum computing to be assessed. In fact such experiments are so difficult that it seemed likely until recently that a practically useful QC (requiring, say, 1000 qubits) was actually ruled out by considerations of experimental imprecision and the unavoidable coupling between any system and its environment. However, a further fundamental part of quantum information physics provides a solution to this impasse. This is quantum error correction (QEC). An introduction to QEC is provided. The evolution of the QC is restricted to a carefully chosen subspace of its Hilbert space. Errors are almost certain to

  3. Monte Carlo methods and applications in nuclear physics

    International Nuclear Information System (INIS)

    Carlson, J.

    1990-01-01

    Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs

  4. Monte Carlo methods and applications in nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, J.

    1990-01-01

    Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs.

  5. Quantum lattice problems

    NARCIS (Netherlands)

    de Raedt, Hans; von der Linden, W.; Binder, K

    1995-01-01

    In this chapter we review methods currently used to perform Monte Carlo calculations for quantum lattice models. A detailed exposition is given of the formalism underlying the construction of the simulation algorithms. We discuss the fundamental and technical difficulties that are encountered and

  6. Precision spectral manipulation: A demonstration using a coherent optical memory

    Energy Technology Data Exchange (ETDEWEB)

    Sparkes, B. M.; Cairns, C.; Hosseini, M.; Higginbottom, D.; Campbell, G. T.; Lam, P. K.; Buchler, B. C. [Centre for Quantum Computation and Communication Technology, The Australian National University, Canberra (Australia)

    2014-12-04

    The ability to coherently spectrally manipulate quantum information has the potential to improve qubit rates across quantum channels and find applications in optical quantum computing. Here we present experiments that use a multi-element solenoid combined with the three-level gradient echo memory scheme to perform precision spectral manipulation of optical pulses. If applied in a quantum information network, these operations would enable frequency-based multiplexing of qubits.

  7. Maximal quantum Fisher information matrix

    International Nuclear Information System (INIS)

    Chen, Yu; Yuan, Haidong

    2017-01-01

    We study the existence of the maximal quantum Fisher information matrix in the multi-parameter quantum estimation, which bounds the ultimate precision limit. We show that when the maximal quantum Fisher information matrix exists, it can be directly obtained from the underlying dynamics. Examples are then provided to demonstrate the usefulness of the maximal quantum Fisher information matrix by deriving various trade-off relations in multi-parameter quantum estimation and obtaining the bounds for the scalings of the precision limit. (paper)

  8. Relativistic quantum metrology: exploiting relativity to improve quantum measurement technologies.

    Science.gov (United States)

    Ahmadi, Mehdi; Bruschi, David Edward; Sabín, Carlos; Adesso, Gerardo; Fuentes, Ivette

    2014-05-22

    We present a framework for relativistic quantum metrology that is useful for both Earth-based and space-based technologies. Quantum metrology has been so far successfully applied to design precision instruments such as clocks and sensors which outperform classical devices by exploiting quantum properties. There are advanced plans to implement these and other quantum technologies in space, for instance Space-QUEST and Space Optical Clock projects intend to implement quantum communications and quantum clocks at regimes where relativity starts to kick in. However, typical setups do not take into account the effects of relativity on quantum properties. To include and exploit these effects, we introduce techniques for the application of metrology to quantum field theory. Quantum field theory properly incorporates quantum theory and relativity, in particular, at regimes where space-based experiments take place. This framework allows for high precision estimation of parameters that appear in quantum field theory including proper times and accelerations. Indeed, the techniques can be applied to develop a novel generation of relativistic quantum technologies for gravimeters, clocks and sensors. As an example, we present a high precision device which in principle improves the state-of-the-art in quantum accelerometers by exploiting relativistic effects.

  9. Monte Carlo: Basics

    OpenAIRE

    Murthy, K. P. N.

    2001-01-01

    An introduction to the basics of Monte Carlo is given. The topics covered include, sample space, events, probabilities, random variables, mean, variance, covariance, characteristic function, chebyshev inequality, law of large numbers, central limit theorem (stable distribution, Levy distribution), random numbers (generation and testing), random sampling techniques (inversion, rejection, sampling from a Gaussian, Metropolis sampling), analogue Monte Carlo and Importance sampling (exponential b...

  10. Exact Dynamics via Poisson Process: a unifying Monte Carlo paradigm

    Science.gov (United States)

    Gubernatis, James

    2014-03-01

    A common computational task is solving a set of ordinary differential equations (o.d.e.'s). A little known theorem says that the solution of any set of o.d.e.'s is exactly solved by the expectation value over a set of arbitary Poisson processes of a particular function of the elements of the matrix that defines the o.d.e.'s. The theorem thus provides a new starting point to develop real and imaginary-time continous-time solvers for quantum Monte Carlo algorithms, and several simple observations enable various quantum Monte Carlo techniques and variance reduction methods to transfer to a new context. I will state the theorem, note a transformation to a very simple computational scheme, and illustrate the use of some techniques from the directed-loop algorithm in context of the wavefunction Monte Carlo method that is used to solve the Lindblad master equation for the dynamics of open quantum systems. I will end by noting that as the theorem does not depend on the source of the o.d.e.'s coming from quantum mechanics, it also enables the transfer of continuous-time methods from quantum Monte Carlo to the simulation of various classical equations of motion heretofore only solved deterministically.

  11. Quantum Noise

    International Nuclear Information System (INIS)

    Beenakker, C W J

    2005-01-01

    development of the topic is precise and well-organized. The derivations are written out in sufficient detail, without frustrating comments like 'it can be shown that'. The book is not quite self-contained, because it relies on the Handbook of Stochastic Methods for some background material (notably the issue of Ito versus Stratonovich). Still, one could very well use this book as a text for a course, supplying the background material to the students in some other form. Quantum Noise is now in its third edition. The second edition was a major expansion, including applications to laser cooling and quantum information processing. The third edition is a relatively minor upgrade, consisting mainly of pointers to recent literature. If you own the second edition, you might well skip this upgrade. If you do not yet own the book, or are still at edition 1, then I would enthusiastically recommend acquiring this handbook, regardless of whether you work in quantum optics or in another field of quantum physics. As I did, you might well find a new tool to attack your favourite problem. (book review)

  12. Quantum Secure Group Communication.

    Science.gov (United States)

    Li, Zheng-Hong; Zubairy, M Suhail; Al-Amri, M

    2018-03-01

    We propose a quantum secure group communication protocol for the purpose of sharing the same message among multiple authorized users. Our protocol can remove the need for key management that is needed for the quantum network built on quantum key distribution. Comparing with the secure quantum network based on BB84, we show our protocol is more efficient and securer. Particularly, in the security analysis, we introduce a new way of attack, i.e., the counterfactual quantum attack, which can steal information by "invisible" photons. This invisible photon can reveal a single-photon detector in the photon path without triggering the detector. Moreover, the photon can identify phase operations applied to itself, thereby stealing information. To defeat this counterfactual quantum attack, we propose a quantum multi-user authorization system. It allows us to precisely control the communication time so that the attack can not be completed in time.

  13. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    .... Focusing on applications of quantum optics, the textbook covers recent developments such as engineering of quantum states, quantum optics on a chip, nano-mechanical mirrors, quantum entanglement...

  14. PRECISION ELECTROWEAK MEASUREMENTS AND THE HIGGS MASS

    International Nuclear Information System (INIS)

    MARCIANO, W.J.

    2004-01-01

    The utility of precision electroweak measurements for predicting the Standard Model Higgs mass via quantum loop effects is discussed. Current constraints from m w and sin 2 θ w (m z ) ovr MS imply a relatively light Higgs ∼< 154 GeV which is consistent with Supersymmetry expectations. The existence of Supersymmetry is further suggested by a discrepancy between experiment and theory for the muon anomalous magnetic moment. Constraints from precision studies on other types of ''New Physics'' are also briefly described

  15. The iterative hopping expansion algorithm for Monte Carlo calculations with very light fermions

    International Nuclear Information System (INIS)

    Montvay, I.

    1985-03-01

    The number of numerical operations necessary for a Monte Carlo simulation with very light fermions (like u- and d-quarks in quantum chromodynamics) is estimated within the iterative hopping expansion method. (orig.)

  16. Monte Carlo study of superconductivity in the three-band Emery model

    International Nuclear Information System (INIS)

    Frick, M.; Pattnaik, P.C.; Morgenstern, I.; Newns, D.M.; von der Linden, W.

    1990-01-01

    We have examined the three-band Hubbard model for the copper oxide planes in high-temperature superconductors using the projector quantum Monte Carlo method. We find no evidence for s-wave superconductivity

  17. MORSE Monte Carlo code

    International Nuclear Information System (INIS)

    Cramer, S.N.

    1984-01-01

    The MORSE code is a large general-use multigroup Monte Carlo code system. Although no claims can be made regarding its superiority in either theoretical details or Monte Carlo techniques, MORSE has been, since its inception at ORNL in the late 1960s, the most widely used Monte Carlo radiation transport code. The principal reason for this popularity is that MORSE is relatively easy to use, independent of any installation or distribution center, and it can be easily customized to fit almost any specific need. Features of the MORSE code are described

  18. Introduction to quantum mechanics

    CERN Document Server

    Phillips, A C

    2003-01-01

    Introduction to Quantum Mechanics is an introduction to the power and elegance of quantum mechanics. Assuming little in the way of prior knowledge, quantum concepts are carefully and precisely presented, and explored through numerous applications and problems. Some of the more challenging aspects that are essential for a modern appreciation of the subject have been included, but are introduced and developed in the simplest way possible.Undergraduates taking a first course on quantum mechanics will find this text an invaluable introduction to the field and help prepare them for more adv

  19. Digital Quantum Estimation

    Science.gov (United States)

    Hassani, Majid; Macchiavello, Chiara; Maccone, Lorenzo

    2017-11-01

    Quantum metrology calculates the ultimate precision of all estimation strategies, measuring what is their root-mean-square error (RMSE) and their Fisher information. Here, instead, we ask how many bits of the parameter we can recover; namely, we derive an information-theoretic quantum metrology. In this setting, we redefine "Heisenberg bound" and "standard quantum limit" (the usual benchmarks in the quantum estimation theory) and show that the former can be attained only by sequential strategies or parallel strategies that employ entanglement among probes, whereas parallel-separable strategies are limited by the latter. We highlight the differences between this setting and the RMSE-based one.

  20. T-Opt: A 3D Monte Carlo simulation for light delivery design in photodynamic therapy (Conference Presentation)

    Science.gov (United States)

    Honda, Norihiro; Hazama, Hisanao; Awazu, Kunio

    2017-02-01

    The interstitial photodynamic therapy (iPDT) with 5-aminolevulinic acid (5-ALA) is a safe and feasible treatment modality of malignant glioblastoma. In order to cover the tumour volume, the exact position of the light diffusers within the lesion is needed to decide precisely. The aim of this study is the development of evaluation method of treatment volume with 3D Monte Carlo simulation for iPDT using 5-ALA. Monte Carlo simulations of fluence rate were performed using the optical properties of the brain tissue infiltrated by tumor cells and normal tissue. 3-D Monte Carlo simulation was used to calculate the position of the light diffusers within the lesion and light transport. The fluence rate near the diffuser was maximum and decreased exponentially with distance. The simulation can calculate the amount of singlet oxygen generated by PDT. In order to increase the accuracy of simulation results, the parameter for simulation includes the quantum yield of singlet oxygen generation, the accumulated concentration of photosensitizer within tissue, fluence rate, molar extinction coefficient at the wavelength of excitation light. The simulation is useful for evaluation of treatment region of iPDT with 5-ALA.

  1. Decoherence in adiabatic quantum computation

    Science.gov (United States)

    Albash, Tameem; Lidar, Daniel A.

    2015-06-01

    Recent experiments with increasingly larger numbers of qubits have sparked renewed interest in adiabatic quantum computation, and in particular quantum annealing. A central question that is repeatedly asked is whether quantum features of the evolution can survive over the long time scales used for quantum annealing relative to standard measures of the decoherence time. We reconsider the role of decoherence in adiabatic quantum computation and quantum annealing using the adiabatic quantum master-equation formalism. We restrict ourselves to the weak-coupling and singular-coupling limits, which correspond to decoherence in the energy eigenbasis and in the computational basis, respectively. We demonstrate that decoherence in the instantaneous energy eigenbasis does not necessarily detrimentally affect adiabatic quantum computation, and in particular that a short single-qubit T2 time need not imply adverse consequences for the success of the quantum adiabatic algorithm. We further demonstrate that boundary cancellation methods, designed to improve the fidelity of adiabatic quantum computing in the closed-system setting, remain beneficial in the open-system setting. To address the high computational cost of master-equation simulations, we also demonstrate that a quantum Monte Carlo algorithm that explicitly accounts for a thermal bosonic bath can be used to interpolate between classical and quantum annealing. Our study highlights and clarifies the significantly different role played by decoherence in the adiabatic and circuit models of quantum computing.

  2. Environment-assisted precision measurement

    DEFF Research Database (Denmark)

    Goldstein, G.; Cappellaro, P.; Maze, J. R.

    2011-01-01

    We describe a method to enhance the sensitivity of precision measurements that takes advantage of the environment of a quantum sensor to amplify the response of the sensor to weak external perturbations. An individual qubit is used to sense the dynamics of surrounding ancillary qubits, which...... are in turn affected by the external field to be measured. The resulting sensitivity enhancement is determined by the number of ancillas that are coupled strongly to the sensor qubit; it does not depend on the exact values of the coupling strengths and is resilient to many forms of decoherence. The method...... achieves nearly Heisenberg-limited precision measurement, using a novel class of entangled states. We discuss specific applications to improve clock sensitivity using trapped ions and magnetic sensing based on electronic spins in diamond...

  3. Testing a Fourier Accelerated Hybrid Monte Carlo Algorithm

    OpenAIRE

    Catterall, S.; Karamov, S.

    2001-01-01

    We describe a Fourier Accelerated Hybrid Monte Carlo algorithm suitable for dynamical fermion simulations of non-gauge models. We test the algorithm in supersymmetric quantum mechanics viewed as a one-dimensional Euclidean lattice field theory. We find dramatic reductions in the autocorrelation time of the algorithm in comparison to standard HMC.

  4. Quantum capacity of quantum black holes

    Science.gov (United States)

    Adami, Chris; Bradler, Kamil

    2014-03-01

    The fate of quantum entanglement interacting with a black hole has been an enduring mystery, not the least because standard curved space field theory does not address the interaction of black holes with matter. We discuss an effective Hamiltonian of matter interacting with a black hole that has a precise analogue in quantum optics and correctly reproduces both spontaneous and stimulated Hawking radiation with grey-body factors. We calculate the quantum capacity of this channel in the limit of perfect absorption, as well as in the limit of a perfectly reflecting black hole (a white hole). We find that the white hole is an optimal quantum cloner, and is isomorphic to the Unruh channel with positive quantum capacity. The complementary channel (across the horizon) is entanglement-breaking with zero capacity, avoiding a violation of the quantum no-cloning theorem. The black hole channel on the contrary has vanishing capacity, while its complement has positive capacity instead. Thus, quantum states can be reconstructed faithfully behind the black hole horizon, but not outside. This work sheds new light on black hole complementarity because it shows that black holes can both reflect and absorb quantum states without violating the no-cloning theorem, and makes quantum firewalls obsolete.

  5. Entropic sampling in the path integral Monte Carlo method

    International Nuclear Information System (INIS)

    Vorontsov-Velyaminov, P N; Lyubartsev, A P

    2003-01-01

    We have extended the entropic sampling Monte Carlo method to the case of path integral representation of a quantum system. A two-dimensional density of states is introduced into path integral form of the quantum canonical partition function. Entropic sampling technique within the algorithm suggested recently by Wang and Landau (Wang F and Landau D P 2001 Phys. Rev. Lett. 86 2050) is then applied to calculate the corresponding entropy distribution. A three-dimensional quantum oscillator is considered as an example. Canonical distributions for a wide range of temperatures are obtained in a single simulation run, and exact data for the energy are reproduced

  6. Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es; Villarreal, Pablo [Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid (Spain); Hernández-Rojas, Javier; Bretón, José [Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain)

    2015-12-14

    Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

  7. Quantum electrodynamics

    CERN Document Server

    1990-01-01

    Quantum electrodynamics is an essential building block and an integral part of the gauge theory of unified electromagnetic, weak, and strong interactions, the so-called standard model. Its failure or breakdown at some level would have a most profound impact on the theoretical foundations of elementary particle physics as a whole. Thus the validity of QED has been the subject of intense experimental tests over more than 40 years of its history. This volume presents an up-to-date review of high precision experimental tests of QED together with comprehensive discussion of required theoretical wor

  8. Monte Carlo codes and Monte Carlo simulator program

    International Nuclear Information System (INIS)

    Higuchi, Kenji; Asai, Kiyoshi; Suganuma, Masayuki.

    1990-03-01

    Four typical Monte Carlo codes KENO-IV, MORSE, MCNP and VIM have been vectorized on VP-100 at Computing Center, JAERI. The problems in vector processing of Monte Carlo codes on vector processors have become clear through the work. As the result, it is recognized that these are difficulties to obtain good performance in vector processing of Monte Carlo codes. A Monte Carlo computing machine, which processes the Monte Carlo codes with high performances is being developed at our Computing Center since 1987. The concept of Monte Carlo computing machine and its performance have been investigated and estimated by using a software simulator. In this report the problems in vectorization of Monte Carlo codes, Monte Carlo pipelines proposed to mitigate these difficulties and the results of the performance estimation of the Monte Carlo computing machine by the simulator are described. (author)

  9. Vectorized Monte Carlo

    International Nuclear Information System (INIS)

    Brown, F.B.

    1981-01-01

    Examination of the global algorithms and local kernels of conventional general-purpose Monte Carlo codes shows that multigroup Monte Carlo methods have sufficient structure to permit efficient vectorization. A structured multigroup Monte Carlo algorithm for vector computers is developed in which many particle events are treated at once on a cell-by-cell basis. Vectorization of kernels for tracking and variance reduction is described, and a new method for discrete sampling is developed to facilitate the vectorization of collision analysis. To demonstrate the potential of the new method, a vectorized Monte Carlo code for multigroup radiation transport analysis was developed. This code incorporates many features of conventional general-purpose production codes, including general geometry, splitting and Russian roulette, survival biasing, variance estimation via batching, a number of cutoffs, and generalized tallies of collision, tracklength, and surface crossing estimators with response functions. Predictions of vectorized performance characteristics for the CYBER-205 were made using emulated coding and a dynamic model of vector instruction timing. Computation rates were examined for a variety of test problems to determine sensitivities to batch size and vector lengths. Significant speedups are predicted for even a few hundred particles per batch, and asymptotic speedups by about 40 over equivalent Amdahl 470V/8 scalar codes arepredicted for a few thousand particles per batch. The principal conclusion is that vectorization of a general-purpose multigroup Monte Carlo code is well worth the significant effort required for stylized coding and major algorithmic changes

  10. Quantum Erasure: Quantum Interference Revisited

    OpenAIRE

    Walborn, Stephen P.; Cunha, Marcelo O. Terra; Pádua, Sebastião; Monken, Carlos H.

    2005-01-01

    Recent experiments in quantum optics have shed light on the foundations of quantum physics. Quantum erasers - modified quantum interference experiments - show that quantum entanglement is responsible for the complementarity principle.

  11. Quasi-Monte Carlo methods for lattice systems. A first look

    International Nuclear Information System (INIS)

    Jansen, K.; Cyprus Univ., Nicosia; Leovey, H.; Griewank, A.; Nube, A.; Humboldt-Universitaet, Berlin; Mueller-Preussker, M.

    2013-02-01

    We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N -1/2 , where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N -1 . We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  12. Quantum groups, quantum categories and quantum field theory

    CERN Document Server

    Fröhlich, Jürg

    1993-01-01

    This book reviews recent results on low-dimensional quantum field theories and their connection with quantum group theory and the theory of braided, balanced tensor categories. It presents detailed, mathematically precise introductions to these subjects and then continues with new results. Among the main results are a detailed analysis of the representation theory of U (sl ), for q a primitive root of unity, and a semi-simple quotient thereof, a classfication of braided tensor categories generated by an object of q-dimension less than two, and an application of these results to the theory of sectors in algebraic quantum field theory. This clarifies the notion of "quantized symmetries" in quantum fieldtheory. The reader is expected to be familiar with basic notions and resultsin algebra. The book is intended for research mathematicians, mathematical physicists and graduate students.

  13. Quantum solitons

    Energy Technology Data Exchange (ETDEWEB)

    Abram, I [Centre National d' Etudes des Telecommunications (CNET), 196 Avenue Henri Ravera, F-92220 Bagneux (France)

    1999-02-01

    results in an improvement in the bit-error rate of the transmission. The fact that squeezing does not survive attenuation does not matter in this case, since it is alive during the nonlinear interaction when it is needed. Another possible application of squeezed solitons would be in switching devices and logic gates based on soliton interactions, such as the fibre-end devices for signal processing in telecommunications developed by Mohamed Islam at AT and T in the US in the early 1990s. The use of number-squeezing would allow collisions between solitons to be controlled to high precision, thus significantly reducing the error rate of these devices. Solitons and quantum information It might also be possible to use solitons in the processing of quantum information. Quantum information is an emerging field of physics that takes advantage of phenomena that are particular to quantum mechanics such as uncertainty, superposition and entanglement to code, transmit or process information (see Physics World March 1998). Recent highlights in this field include quantum cryptography (which can be used to achieve unconditionally secure key distribution) and quantum computing, which considerably speeds up the solution of problems that are exponentially difficult. These problems include the factorization of large numbers and searches of large databases. Although most proposals for processing quantum information to date concentrate on single-photon or single-spin implementations, optical solitons may offer an alternative that is easier to handle experimentally, yet still provides many of the basic quantum features that are displayed by single quanta. This could lead to new paradigms for computation and communications. In particular, the existence of quantum correlations in the fluctuations of the spectral and temporal sidebands of the solitons turns them into macroscopic quantum objects with internal entanglement. If these internal quantum correlations can be tailored into prescribed

  14. Optimization using quantum mechanics: quantum annealing through adiabatic evolution

    International Nuclear Information System (INIS)

    Santoro, Giuseppe E; Tosatti, Erio

    2006-01-01

    We review here some recent work in the field of quantum annealing, alias adiabatic quantum computation. The idea of quantum annealing is to perform optimization by a quantum adiabatic evolution which tracks the ground state of a suitable time-dependent Hamiltonian, where 'ℎ' is slowly switched off. We illustrate several applications of quantum annealing strategies, starting from textbook toy-models-double-well potentials and other one-dimensional examples, with and without disorder. These examples display in a clear way the crucial differences between classical and quantum annealing. We then discuss applications of quantum annealing to challenging hard optimization problems, such as the random Ising model, the travelling salesman problem and Boolean satisfiability problems. The techniques used to implement quantum annealing are either deterministic Schroedinger's evolutions, for the toy models, or path-integral Monte Carlo and Green's function Monte Carlo approaches, for the hard optimization problems. The crucial role played by disorder and the associated non-trivial Landau-Zener tunnelling phenomena is discussed and emphasized. (topical review)

  15. Quantum-Noise-Limited Sensitivity-Enhancement of a Passive Optical Cavity by a Fast-Light Medium

    Science.gov (United States)

    Smith, David D.; Luckay, H. A.; Chang, Hongrok; Myneni, Krishna

    2016-01-01

    We demonstrate for a passive optical cavity containing an intracavity dispersive atomic medium, the increase in scale factor near the critical anomalous dispersion is not cancelled by mode broadening or attenuation, resulting in an overall increase in the predicted quantum-noiselimited sensitivity. Enhancements of over two orders of magnitude are measured in the scale factor, which translates to greater than an order-of-magnitude enhancement in the predicted quantumnoise- limited measurement precision, by temperature tuning a low-pressure vapor of noninteracting atoms in a low-finesse cavity close to the critical anomalous dispersion condition. The predicted enhancement in sensitivity is confirmed through Monte-Carlo numerical simulations.

  16. Coevolution Based Adaptive Monte Carlo Localization (CEAMCL

    Directory of Open Access Journals (Sweden)

    Luo Ronghua

    2008-11-01

    Full Text Available An adaptive Monte Carlo localization algorithm based on coevolution mechanism of ecological species is proposed. Samples are clustered into species, each of which represents a hypothesis of the robot's pose. Since the coevolution between the species ensures that the multiple distinct hypotheses can be tracked stably, the problem of premature convergence when using MCL in highly symmetric environments can be solved. And the sample size can be adjusted adaptively over time according to the uncertainty of the robot's pose by using the population growth model. In addition, by using the crossover and mutation operators in evolutionary computation, intra-species evolution can drive the samples move towards the regions where the desired posterior density is large. So a small size of samples can represent the desired density well enough to make precise localization. The new algorithm is termed coevolution based adaptive Monte Carlo localization (CEAMCL. Experiments have been carried out to prove the efficiency of the new localization algorithm.

  17. Quantum light in coupled interferometers for quantum gravity tests.

    Science.gov (United States)

    Ruo Berchera, I; Degiovanni, I P; Olivares, S; Genovese, M

    2013-05-24

    In recent years quantum correlations have received a lot of attention as a key ingredient in advanced quantum metrology protocols. In this Letter we show that they provide even larger advantages when considering multiple-interferometer setups. In particular, we demonstrate that the use of quantum correlated light beams in coupled interferometers leads to substantial advantages with respect to classical light, up to a noise-free scenario for the ideal lossless case. On the one hand, our results prompt the possibility of testing quantum gravity in experimental configurations affordable in current quantum optics laboratories and strongly improve the precision in "larger size experiments" such as the Fermilab holometer; on the other hand, they pave the way for future applications to high precision measurements and quantum metrology.

  18. Markov Chain Monte Carlo

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 7; Issue 3. Markov Chain Monte Carlo - Examples. Arnab Chakraborty. General Article Volume 7 Issue 3 March 2002 pp 25-34. Fulltext. Click here to view fulltext PDF. Permanent link: https://www.ias.ac.in/article/fulltext/reso/007/03/0025-0034. Keywords.

  19. Monte Carlo and Quasi-Monte Carlo Sampling

    CERN Document Server

    Lemieux, Christiane

    2009-01-01

    Presents essential tools for using quasi-Monte Carlo sampling in practice. This book focuses on issues related to Monte Carlo methods - uniform and non-uniform random number generation, variance reduction techniques. It covers several aspects of quasi-Monte Carlo methods.

  20. Towards quantum chemistry on a quantum computer.

    Science.gov (United States)

    Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

    2010-02-01

    Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

  1. Markov chain Monte Carlo methods in radiotherapy treatment planning

    International Nuclear Information System (INIS)

    Hugtenburg, R.P.

    2001-01-01

    The Markov chain method can be used to incorporate measured data in Monte Carlo based radiotherapy treatment planning. This paper shows that convergence to the measured data, within the target precision, is achievable. Relative output factors for blocked fields and oblique beams are shown to compare well with independent measurements according to the same criterion. (orig.)

  2. Uncertainty analysis in Monte Carlo criticality computations

    International Nuclear Information System (INIS)

    Qi Ao

    2011-01-01

    Highlights: ► Two types of uncertainty methods for k eff Monte Carlo computations are examined. ► Sampling method has the least restrictions on perturbation but computing resources. ► Analytical method is limited to small perturbation on material properties. ► Practicality relies on efficiency, multiparameter applicability and data availability. - Abstract: Uncertainty analysis is imperative for nuclear criticality risk assessments when using Monte Carlo neutron transport methods to predict the effective neutron multiplication factor (k eff ) for fissionable material systems. For the validation of Monte Carlo codes for criticality computations against benchmark experiments, code accuracy and precision are measured by both the computational bias and uncertainty in the bias. The uncertainty in the bias accounts for known or quantified experimental, computational and model uncertainties. For the application of Monte Carlo codes for criticality analysis of fissionable material systems, an administrative margin of subcriticality must be imposed to provide additional assurance of subcriticality for any unknown or unquantified uncertainties. Because of a substantial impact of the administrative margin of subcriticality on economics and safety of nuclear fuel cycle operations, recently increasing interests in reducing the administrative margin of subcriticality make the uncertainty analysis in criticality safety computations more risk-significant. This paper provides an overview of two most popular k eff uncertainty analysis methods for Monte Carlo criticality computations: (1) sampling-based methods, and (2) analytical methods. Examples are given to demonstrate their usage in the k eff uncertainty analysis due to uncertainties in both neutronic and non-neutronic parameters of fissionable material systems.

  3. Present status and future prospects of neutronics Monte Carlo

    International Nuclear Information System (INIS)

    Gelbard, E.M.

    1990-01-01

    It is fair to say that the Monte Carlo method, over the last decade, has grown steadily more important as a neutronics computational tool. Apparently this has happened for assorted reasons. Thus, for example, as the power of computers has increased, the cost of the method has dropped, steadily becoming less and less of an obstacle to its use. In addition, more and more sophisticated input processors have now made it feasible to model extremely complicated systems routinely with really remarkable fidelity. Finally, as we demand greater and greater precision in reactor calculations, Monte Carlo is often found to be the only method accurate enough for use in benchmarking. Cross section uncertainties are now almost the only inherent limitations in our Monte Carlo capabilities. For this reason Monte Carlo has come to occupy a special position, interposed between experiment and other computational techniques. More and more often deterministic methods are tested by comparison with Monte Carlo, and cross sections are tested by comparing Monte Carlo with experiment. In this way one can distinguish very clearly between errors due to flaws in our numerical methods, and those due to deficiencies in cross section files. The special role of Monte Carlo as a benchmarking tool, often the only available benchmarking tool, makes it crucially important that this method should be polished to perfection. Problems relating to Eigenvalue calculations, variance reduction and the use of advanced computers are reviewed in this paper. (author)

  4. Monte Carlo Simulations of Phosphate Polyhedron Connectivity in Glasses

    Energy Technology Data Exchange (ETDEWEB)

    ALAM,TODD M.

    1999-12-21

    Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

  5. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    ..., quantum metrology, spin squeezing, control of decoherence and many other key topics. Readers are guided through the principles of quantum optics and their uses in a wide variety of areas including quantum information science and quantum mechanics...

  6. 12th DESY Workshop on Elementary Particle Physics: Loops and Legs in Quantum Field Theory

    CERN Document Server

    LL2014

    2014-01-01

    The bi-annual international conference “Loops and Legs in Quantum Field Theory” has been held at Weimar, Germany, from April 27 to May 02, 2014. It has been the 12th conference of this series, started in 1992. The main focus of the conference are precision calculations of multi- loop and multi-leg processes in elementary particle physics for processes at present and future high-energy facilities within and beyond the Standard Model. At present many physics questions studied deal with processes at the LHC and future facilities like the ILC. A growing number of contributions deals with important developments in the field of computational technologies and algorithmic methods, including large-scale computer algebra, efficient methods to compute large numbers of Feynman diagrams, analytic summation and integration methods of various kinds, new related function spaces, precise numerical methods and Monte Carlo simulations. The present conference has been attended by more than 110 participants from all over the ...

  7. Achieving the Heisenberg limit in quantum metrology using quantum error correction.

    Science.gov (United States)

    Zhou, Sisi; Zhang, Mengzhen; Preskill, John; Jiang, Liang

    2018-01-08

    Quantum metrology has many important applications in science and technology, ranging from frequency spectroscopy to gravitational wave detection. Quantum mechanics imposes a fundamental limit on measurement precision, called the Heisenberg limit, which can be achieved for noiseless quantum systems, but is not achievable in general for systems subject to noise. Here we study how measurement precision can be enhanced through quantum error correction, a general method for protecting a quantum system from the damaging effects of noise. We find a necessary and sufficient condition for achieving the Heisenberg limit using quantum probes subject to Markovian noise, assuming that noiseless ancilla systems are available, and that fast, accurate quantum processing can be performed. When the sufficient condition is satisfied, a quantum error-correcting code can be constructed that suppresses the noise without obscuring the signal; the optimal code, achieving the best possible precision, can be found by solving a semidefinite program.

  8. Monte Carlo principles and applications

    Energy Technology Data Exchange (ETDEWEB)

    Raeside, D E [Oklahoma Univ., Oklahoma City (USA). Health Sciences Center

    1976-03-01

    The principles underlying the use of Monte Carlo methods are explained, for readers who may not be familiar with the approach. The generation of random numbers is discussed, and the connection between Monte Carlo methods and random numbers is indicated. Outlines of two well established Monte Carlo sampling techniques are given, together with examples illustrating their use. The general techniques for improving the efficiency of Monte Carlo calculations are considered. The literature relevant to the applications of Monte Carlo calculations in medical physics is reviewed.

  9. Bayesian Monte Carlo method

    International Nuclear Information System (INIS)

    Rajabalinejad, M.

    2010-01-01

    To reduce cost of Monte Carlo (MC) simulations for time-consuming processes, Bayesian Monte Carlo (BMC) is introduced in this paper. The BMC method reduces number of realizations in MC according to the desired accuracy level. BMC also provides a possibility of considering more priors. In other words, different priors can be integrated into one model by using BMC to further reduce cost of simulations. This study suggests speeding up the simulation process by considering the logical dependence of neighboring points as prior information. This information is used in the BMC method to produce a predictive tool through the simulation process. The general methodology and algorithm of BMC method are presented in this paper. The BMC method is applied to the simplified break water model as well as the finite element model of 17th Street Canal in New Orleans, and the results are compared with the MC and Dynamic Bounds methods.

  10. Quantum Instantons and Quantum Chaos

    OpenAIRE

    Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.; Rubin, S. G.

    1999-01-01

    Based on a closed form expression for the path integral of quantum transition amplitudes, we suggest rigorous definitions of both, quantum instantons and quantum chaos. As an example we compute the quantum instanton of the double well potential.

  11. Contributon Monte Carlo

    International Nuclear Information System (INIS)

    Dubi, A.; Gerstl, S.A.W.

    1979-05-01

    The contributon Monte Carlo method is based on a new recipe to calculate target responses by means of volume integral of the contributon current in a region between the source and the detector. A comprehensive description of the method, its implementation in the general-purpose MCNP code, and results of the method for realistic nonhomogeneous, energy-dependent problems are presented. 23 figures, 10 tables

  12. Fundamentals of Monte Carlo

    International Nuclear Information System (INIS)

    Wollaber, Allan Benton

    2016-01-01

    This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating @@), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.

  13. Microcanonical Monte Carlo

    International Nuclear Information System (INIS)

    Creutz, M.

    1986-01-01

    The author discusses a recently developed algorithm for simulating statistical systems. The procedure interpolates between molecular dynamics methods and canonical Monte Carlo. The primary advantages are extremely fast simulations of discrete systems such as the Ising model and a relative insensitivity to random number quality. A variation of the algorithm gives rise to a deterministic dynamics for Ising spins. This model may be useful for high speed simulation of non-equilibrium phenomena

  14. Fundamentals of Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-06-16

    This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating π), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.

  15. Pushing the precision frontier in Collider Physics

    CERN Multimedia

    CERN. Geneva

    2017-01-01

    The interplay between precise theory predictions and experimental measurements has written a success story in particle physics. After a brief journey into history we will review recent developments which have led  to "revolutions" with regard to precision calculations and to new insights into the structure of quantum field theory. The second part of the talk will focus on phenomenology, especially on Higgs boson pair production as a window to physics beyond the Standard Model, manifesting itself in a modification of those Higgs couplings which are still to a large extent unconstrained, in particular the Higgs boson self-coupling.

  16. Mathematical foundation of quantum annealing

    International Nuclear Information System (INIS)

    Morita, Satoshi; Nishimori, Hidetoshi

    2008-01-01

    Quantum annealing is a generic name of quantum algorithms that use quantum-mechanical fluctuations to search for the solution of an optimization problem. It shares the basic idea with quantum adiabatic evolution studied actively in quantum computation. The present paper reviews the mathematical and theoretical foundations of quantum annealing. In particular, theorems are presented for convergence conditions of quantum annealing to the target optimal state after an infinite-time evolution following the Schroedinger or stochastic (Monte Carlo) dynamics. It is proved that the same asymptotic behavior of the control parameter guarantees convergence for both the Schroedinger dynamics and the stochastic dynamics in spite of the essential difference of these two types of dynamics. Also described are the prescriptions to reduce errors in the final approximate solution obtained after a long but finite dynamical evolution of quantum annealing. It is shown there that we can reduce errors significantly by an ingenious choice of annealing schedule (time dependence of the control parameter) without compromising computational complexity qualitatively. A review is given on the derivation of the convergence condition for classical simulated annealing from the view point of quantum adiabaticity using a classical-quantum mapping

  17. Monte Carlo alpha calculation

    Energy Technology Data Exchange (ETDEWEB)

    Brockway, D.; Soran, P.; Whalen, P.

    1985-01-01

    A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

  18. Quantum Distinction: Quantum Distinctiones!

    OpenAIRE

    Zeps, Dainis

    2009-01-01

    10 pages; How many distinctions, in Latin, quantum distinctiones. We suggest approach of anthropic principle based on anthropic reference system which should be applied equally both in theoretical physics and in mathematics. We come to principle that within reference system of life subject of mathematics (that of thinking) should be equated with subject of physics (that of nature). For this reason we enter notions of series of distinctions, quantum distinction, and argue that quantum distinct...

  19. High precision tools for slepton pair production processes at hadron colliders

    International Nuclear Information System (INIS)

    Thier, Stephan Christoph

    2015-01-01

    In this thesis, we develop high precision tools for the simulation of slepton pair production processes at hadron colliders and apply them to phenomenological studies at the LHC. Our approach is based on the POWHEG method for the matching of next-to-leading order results in perturbation theory to parton showers. We calculate matrix elements for slepton pair production and for the production of a slepton pair in association with a jet perturbatively at next-to-leading order in supersymmetric quantum chromodynamics. Both processes are subsequently implemented in the POWHEG BOX, a publicly available software tool that contains general parts of the POWHEG matching scheme. We investigate phenomenological consequences of our calculations in several setups that respect experimental exclusion limits for supersymmetric particles and provide precise predictions for slepton signatures at the LHC. The inclusion of QCD emissions in the partonic matrix elements allows for an accurate description of hard jets. Interfacing our codes to the multi-purpose Monte-Carlo event generator PYTHIA, we simulate parton showers and slepton decays in fully exclusive events. Advanced kinematical variables and specific search strategies are examined as means for slepton discovery in experimentally challenging setups.

  20. Artificial neural networks, a new alternative to Monte Carlo calculations for radiotherapy

    International Nuclear Information System (INIS)

    Martin, E.; Gschwind, R.; Henriet, J.; Sauget, M.; Makovicka, L.

    2010-01-01

    In order to reduce the computing time needed by Monte Carlo codes in the field of irradiation physics, notably in dosimetry, the authors report the use of artificial neural networks in combination with preliminary Monte Carlo calculations. During the learning phase, Monte Carlo calculations are performed in homogeneous media to allow the building up of the neural network. Then, dosimetric calculations (in heterogeneous media, unknown by the network) can be performed by the so-learned network. Results with an equivalent precision can be obtained within less than one minute on a simple PC whereas several days are needed with a Monte Carlo calculation

  1. Quantum linear Boltzmann equation

    International Nuclear Information System (INIS)

    Vacchini, Bassano; Hornberger, Klaus

    2009-01-01

    We review the quantum version of the linear Boltzmann equation, which describes in a non-perturbative fashion, by means of scattering theory, how the quantum motion of a single test particle is affected by collisions with an ideal background gas. A heuristic derivation of this Lindblad master equation is presented, based on the requirement of translation-covariance and on the relation to the classical linear Boltzmann equation. After analyzing its general symmetry properties and the associated relaxation dynamics, we discuss a quantum Monte Carlo method for its numerical solution. We then review important limiting forms of the quantum linear Boltzmann equation, such as the case of quantum Brownian motion and pure collisional decoherence, as well as the application to matter wave optics. Finally, we point to the incorporation of quantum degeneracies and self-interactions in the gas by relating the equation to the dynamic structure factor of the ambient medium, and we provide an extension of the equation to include internal degrees of freedom.

  2. Coherence in quantum estimation

    Science.gov (United States)

    Giorda, Paolo; Allegra, Michele

    2018-01-01

    The geometry of quantum states provides a unifying framework for estimation processes based on quantum probes, and it establishes the ultimate bounds of the achievable precision. We show a relation between the statistical distance between infinitesimally close quantum states and the second order variation of the coherence of the optimal measurement basis with respect to the state of the probe. In quantum phase estimation protocols, this leads to propose coherence as the relevant resource that one has to engineer and control to optimize the estimation precision. Furthermore, the main object of the theory i.e. the symmetric logarithmic derivative, in many cases allows one to identify a proper factorization of the whole Hilbert space in two subsystems. The factorization allows one to discuss the role of coherence versus correlations in estimation protocols; to show how certain estimation processes can be completely or effectively described within a single-qubit subsystem; and to derive lower bounds for the scaling of the estimation precision with the number of probes used. We illustrate how the framework works for both noiseless and noisy estimation procedures, in particular those based on multi-qubit GHZ-states. Finally we succinctly analyze estimation protocols based on zero-temperature critical behavior. We identify the coherence that is at the heart of their efficiency, and we show how it exhibits the non-analyticities and scaling behavior proper of a large class of quantum phase transitions.

  3. Photonic quantum technologies (Presentation Recording)

    Science.gov (United States)

    O'Brien, Jeremy L.

    2015-09-01

    The impact of quantum technology will be profound and far-reaching: secure communication networks for consumers, corporations and government; precision sensors for biomedical technology and environmental monitoring; quantum simulators for the design of new materials, pharmaceuticals and clean energy devices; and ultra-powerful quantum computers for addressing otherwise impossibly large datasets for machine learning and artificial intelligence applications. However, engineering quantum systems and controlling them is an immense technological challenge: they are inherently fragile; and information extracted from a quantum system necessarily disturbs the system itself. Of the various approaches to quantum technologies, photons are particularly appealing for their low-noise properties and ease of manipulation at the single qubit level. We have developed an integrated waveguide approach to photonic quantum circuits for high performance, miniaturization and scalability. We will described our latest progress in generating, manipulating and interacting single photons in waveguide circuits on silicon chips.

  4. The newest precision measurement

    International Nuclear Information System (INIS)

    Lee, Jing Gu; Lee, Jong Dae

    1974-05-01

    This book introduces basic of precision measurement, measurement of length, limit gauge, measurement of angles, measurement of surface roughness, measurement of shapes and locations, measurement of outline, measurement of external and internal thread, gear testing, accuracy inspection of machine tools, three dimension coordinate measuring machine, digitalisation of precision measurement, automation of precision measurement, measurement of cutting tools, measurement using laser, and point of choosing length measuring instrument.

  5. Practical precision measurement

    International Nuclear Information System (INIS)

    Kwak, Ho Chan; Lee, Hui Jun

    1999-01-01

    This book introduces basic knowledge of precision measurement, measurement of length, precision measurement of minor diameter, measurement of angles, measurement of surface roughness, three dimensional measurement, measurement of locations and shapes, measurement of screw, gear testing, cutting tools testing, rolling bearing testing, and measurement of digitalisation. It covers height gauge, how to test surface roughness, measurement of plan and straightness, external and internal thread testing, gear tooth measurement, milling cutter, tab, rotation precision measurement, and optical transducer.

  6. Duality quantum algorithm efficiently simulates open quantum systems

    Science.gov (United States)

    Wei, Shi-Jie; Ruan, Dong; Long, Gui-Lu

    2016-01-01

    Because of inevitable coupling with the environment, nearly all practical quantum systems are open system, where the evolution is not necessarily unitary. In this paper, we propose a duality quantum algorithm for simulating Hamiltonian evolution of an open quantum system. In contrast to unitary evolution in a usual quantum computer, the evolution operator in a duality quantum computer is a linear combination of unitary operators. In this duality quantum algorithm, the time evolution of the open quantum system is realized by using Kraus operators which is naturally implemented in duality quantum computer. This duality quantum algorithm has two distinct advantages compared to existing quantum simulation algorithms with unitary evolution operations. Firstly, the query complexity of the algorithm is O(d3) in contrast to O(d4) in existing unitary simulation algorithm, where d is the dimension of the open quantum system. Secondly, By using a truncated Taylor series of the evolution operators, this duality quantum algorithm provides an exponential improvement in precision compared with previous unitary simulation algorithm. PMID:27464855

  7. [Precision and personalized medicine].

    Science.gov (United States)

    Sipka, Sándor

    2016-10-01

    The author describes the concept of "personalized medicine" and the newly introduced "precision medicine". "Precision medicine" applies the terms of "phenotype", "endotype" and "biomarker" in order to characterize more precisely the various diseases. Using "biomarkers" the homogeneous type of a disease (a "phenotype") can be divided into subgroups called "endotypes" requiring different forms of treatment and financing. The good results of "precision medicine" have become especially apparent in relation with allergic and autoimmune diseases. The application of this new way of thinking is going to be necessary in Hungary, too, in the near future for participants, controllers and financing boards of healthcare. Orv. Hetil., 2016, 157(44), 1739-1741.

  8. Precision Clock Evaluation Facility

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: Tests and evaluates high-precision atomic clocks for spacecraft, ground, and mobile applications. Supports performance evaluation, environmental testing,...

  9. Radiative Transfer Reconsidered as a Quantum Kinetic Theory

    Indian Academy of Sciences (India)

    Radiative transfer—quantum kinetic theory—anomalous dispersion. 1. ... able for the elaboration of transport codes (e.g. based on the Monte-Carlo technique ... this function is not a true probability density function but rather a quasiprobability.

  10. Quantum Locality?

    Energy Technology Data Exchange (ETDEWEB)

    Stapp, Henry

    2011-11-10

    Robert Griffiths has recently addressed, within the framework of a ‘consistent quantum theory’ (CQT) that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues, on the basis of his examination of certain arguments that claim to demonstrate the existence of such nonlocal influences, that such influences do not exist. However, his examination was restricted mainly to hidden-variable-based arguments that include in their premises some essentially classical-physics-type assumptions that are fundamentally incompatible with the precepts of quantum physics. One cannot logically prove properties of a system by attributing to the system properties alien to that system. Hence Griffiths’ rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his ‘consistent quantum theory’ shows that the cited proof is valid within that restrictive framework. This necessary existence, within the ‘consistent’ framework, of long range essentially instantaneous influences refutes the claim made by Griffiths that his ‘consistent’ framework is superior to the orthodox quantum theory of von Neumann because it does not entail instantaneous influences. An added section responds to Griffiths’ reply, which cites a litany of ambiguities that seem to restrict, devastatingly, the scope of his CQT formalism, apparently to buttress his claim that my use of that formalism to validate the nonlocality theorem is flawed. But the

  11. Pushing the limits of Monte Carlo simulations for the three-dimensional Ising model

    Science.gov (United States)

    Ferrenberg, Alan M.; Xu, Jiahao; Landau, David P.

    2018-04-01

    While the three-dimensional Ising model has defied analytic solution, various numerical methods like Monte Carlo, Monte Carlo renormalization group, and series expansion have provided precise information about the phase transition. Using Monte Carlo simulation that employs the Wolff cluster flipping algorithm with both 32-bit and 53-bit random number generators and data analysis with histogram reweighting and quadruple precision arithmetic, we have investigated the critical behavior of the simple cubic Ising Model, with lattice sizes ranging from 163 to 10243. By analyzing data with cross correlations between various thermodynamic quantities obtained from the same data pool, e.g., logarithmic derivatives of magnetization and derivatives of magnetization cumulants, we have obtained the critical inverse temperature Kc=0.221 654 626 (5 ) and the critical exponent of the correlation length ν =0.629 912 (86 ) with precision that exceeds all previous Monte Carlo estimates.

  12. Monte Carlo simulated dynamical magnetization of single-chain magnets

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jun; Liu, Bang-Gui, E-mail: bgliu@iphy.ac.cn

    2015-03-15

    Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn{sub 2}Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are in good agreement with experimental results under typical temperatures and sweeping rates, and simulated coercive fields as functions of temperature are also consistent with experimental curves. Further analysis indicates that the magnetization reversal is determined by both thermal-activated effects and quantum spin tunnelings. These can help explore basic properties and applications of such important magnetic systems. - Highlights: • Monte Carlo simulated magnetization curves are in good agreement with experimental results. • Simulated coercive fields as functions of temperature are consistent with experimental results. • The magnetization reversal is understood in terms of the Monte Carlo simulations.

  13. Applicability of quasi-Monte Carlo for lattice systems

    International Nuclear Information System (INIS)

    Ammon, Andreas; Deutsches Elektronen-Synchrotron; Hartung, Tobias; Jansen, Karl; Leovey, Hernan; Griewank, Andreas; Mueller-Preussker, Michael

    2013-11-01

    This project investigates the applicability of quasi-Monte Carlo methods to Euclidean lattice systems in order to improve the asymptotic error scaling of observables for such theories. The error of an observable calculated by averaging over random observations generated from ordinary Monte Carlo simulations scales like N -1/2 , where N is the number of observations. By means of quasi-Monte Carlo methods it is possible to improve this scaling for certain problems to N -1 , or even further if the problems are regular enough. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling of all investigated observables in both cases.

  14. Applicability of quasi-Monte Carlo for lattice systems

    Energy Technology Data Exchange (ETDEWEB)

    Ammon, Andreas [Berlin Humboldt-Univ. (Germany). Dept. of Physics; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Hartung, Tobias [King' s College London (United Kingdom). Dept. of Mathematics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Leovey, Hernan; Griewank, Andreas [Berlin Humboldt-Univ. (Germany). Dept. of Mathematics; Mueller-Preussker, Michael [Berlin Humboldt-Univ. (Germany). Dept. of Physics

    2013-11-15

    This project investigates the applicability of quasi-Monte Carlo methods to Euclidean lattice systems in order to improve the asymptotic error scaling of observables for such theories. The error of an observable calculated by averaging over random observations generated from ordinary Monte Carlo simulations scales like N{sup -1/2}, where N is the number of observations. By means of quasi-Monte Carlo methods it is possible to improve this scaling for certain problems to N{sup -1}, or even further if the problems are regular enough. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling of all investigated observables in both cases.

  15. Monte Carlo Simulation in Statistical Physics An Introduction

    CERN Document Server

    Binder, Kurt

    2010-01-01

    Monte Carlo Simulation in Statistical Physics deals with the computer simulation of many-body systems in condensed-matter physics and related fields of physics, chemistry and beyond, to traffic flows, stock market fluctuations, etc.). Using random numbers generated by a computer, probability distributions are calculated, allowing the estimation of the thermodynamic properties of various systems. This book describes the theoretical background to several variants of these Monte Carlo methods and gives a systematic presentation from which newcomers can learn to perform such simulations and to analyze their results. The fifth edition covers Classical as well as Quantum Monte Carlo methods. Furthermore a new chapter on the sampling of free-energy landscapes has been added. To help students in their work a special web server has been installed to host programs and discussion groups (http://wwwcp.tphys.uni-heidelberg.de). Prof. Binder was awarded the Berni J. Alder CECAM Award for Computational Physics 2001 as well ...

  16. Precision experiments in electroweak interactions

    International Nuclear Information System (INIS)

    Swartz, M.L.

    1990-03-01

    The electroweak theory of Glashow, Weinberg, and Salam (GWS) has become one of the twin pillars upon which our understanding of all particle physics phenomena rests. It is a brilliant achievement that qualitatively and quantitatively describes all of the vast quantity of experimental data that have been accumulated over some forty years. Note that the word quantitatively must be qualified. The low energy limiting cases of the GWS theory, Quantum Electrodynamics and the V-A Theory of Weak Interactions, have withstood rigorous testing. The high energy synthesis of these ideas, the GWS theory, has not yet been subjected to comparably precise scrutiny. The recent operation of a new generation of proton-antiproton (p bar p) and electron-positron (e + e - ) colliders has made it possible to produce and study large samples of the electroweak gauge bosons W ± and Z 0 . We expect that these facilities will enable very precise tests of the GWS theory to be performed in the near future. In keeping with the theme of this Institute, Physics at the 100 GeV Mass Scale, these lectures will explore the current status and the near-future prospects of these experiments

  17. Quantum Squeezing

    International Nuclear Information System (INIS)

    Zubairy, Suhail

    2005-01-01

    Quantum squeezed states are a consequence of uncertainty relations; a state is squeezed when the noise in one variable is reduced below the symmetric limit at the expense of the increased noise in the conjugate variable such that the Heisenberg uncertainty relation is not violated. Such states have been known since the earliest days of quantum mechanics. The realization in the early 80's that quantum squeezed states of the radiation field can have important applications in high precision Michelson interferometry for detecting gravitational waves led to a tremendous amount of activity, both in theoretical and experimental quantum optics. The present volume, edited by two eminent scientists, is a collection of papers by leading experts in the field of squeezed states on different aspects of the field as it stands today. The book is divided into three parts. In the first part, there are three articles that review the fundamentals. The first paper by Knight and Buzek presents an introductory account of squeezed states and their properties. The chapter, which opens with the quantization of the radiation field, goes on to discuss the quantum optical properties of single mode and multimode squeezed states. The second article by Hillery provides a detailed description of field quantization in the presence of a nonlinear dielectric medium, thus providing a rigorous treatment of squeezing in nonlinear media. The third article by Yurke presents a comprehensive discussion of the input-output theory of the squeezed radiation at the dielectric boundaries. The second part of the book, comprising of three articles, deals with the generation of squeezed states. In the first article, Drummond reviews the squeezing properties of light in nonlinear systems such as parametric oscillators. He also discusses squeezed light propagation through waveguides and optical fibers. In the second article, Ralph concentrates on active laser sources of squeezing and presents an analysis based on the

  18. Molecular dynamics and Monte Carlo calculations in statistical mechanics

    International Nuclear Information System (INIS)

    Wood, W.W.; Erpenbeck, J.J.

    1976-01-01

    Monte Carlo and molecular dynamics calculations on statistical mechanical systems is reviewed giving some of the more significant recent developments. It is noted that the term molecular dynamics refers to the time-averaging technique for hard-core and square-well interactions and for continuous force-law interactions. Ergodic questions, methodology, quantum mechanical, Lorentz, and one-dimensional, hard-core, and square and triangular-well systems, short-range soft potentials, and other systems are included. 268 references

  19. Monts Jura Jazz Festival

    CERN Multimedia

    Jazz Club

    2012-01-01

    The 5th edition of the "Monts Jura Jazz Festival" that will take place on September 21st and 22nd 2012 at the Esplanade du Lac in Divonne-les-Bains. This festival is organized by the "CERN Jazz Club" with the support of the "CERN Staff Association". This festival is a major musical event in the French/Swiss area and proposes a world class program with jazz artists such as D.Lockwood and D.Reinhardt. More information on http://www.jurajazz.com.

  20. Monts Jura Jazz Festival

    CERN Document Server

    2012-01-01

    The 5th edition of the "Monts Jura Jazz Festival" will take place at the Esplanade du Lac in Divonne-les-Bains, France on September 21 and 22. This festival organized by the CERN Jazz Club and supported by the CERN Staff Association is becoming a major musical event in the Geneva region. International Jazz artists like Didier Lockwood and David Reinhardt are part of this year outstanding program. Full program and e-tickets are available on the festival website. Don't miss this great festival!

  1. Fundamental limits of scintillation detector timing precision

    International Nuclear Information System (INIS)

    Derenzo, Stephen E; Choong, Woon-Seng; Moses, William W

    2014-01-01

    In this paper we review the primary factors that affect the timing precision of a scintillation detector. Monte Carlo calculations were performed to explore the dependence of the timing precision on the number of photoelectrons, the scintillator decay and rise times, the depth of interaction uncertainty, the time dispersion of the optical photons (modeled as an exponential decay), the photodetector rise time and transit time jitter, the leading-edge trigger level, and electronic noise. The Monte Carlo code was used to estimate the practical limits on the timing precision for an energy deposition of 511 keV in 3 mm × 3 mm × 30 mm Lu 2 SiO 5 :Ce and LaBr 3 :Ce crystals. The calculated timing precisions are consistent with the best experimental literature values. We then calculated the timing precision for 820 cases that sampled scintillator rise times from 0 to 1.0 ns, photon dispersion times from 0 to 0.2 ns, photodetector time jitters from 0 to 0.5 ns fwhm, and A from 10 to 10 000 photoelectrons per ns decay time. Since the timing precision R was found to depend on A −1/2  more than any other factor, we tabulated the parameter B, where R = BA −1/2 . An empirical analytical formula was found that fit the tabulated values of B with an rms deviation of 2.2% of the value of B. The theoretical lower bound of the timing precision was calculated for the example of 0.5 ns rise time, 0.1 ns photon dispersion, and 0.2 ns fwhm photodetector time jitter. The lower bound was at most 15% lower than leading-edge timing discrimination for A from 10 to 10 000 photoelectrons ns −1 . A timing precision of 8 ps fwhm should be possible for an energy deposition of 511 keV using currently available photodetectors if a theoretically possible scintillator were developed that could produce 10 000 photoelectrons ns −1 . (paper)

  2. Unitary Dynamics of Strongly Interacting Bose Gases with the Time-Dependent Variational Monte Carlo Method in Continuous Space

    Science.gov (United States)

    Carleo, Giuseppe; Cevolani, Lorenzo; Sanchez-Palencia, Laurent; Holzmann, Markus

    2017-07-01

    We introduce the time-dependent variational Monte Carlo method for continuous-space Bose gases. Our approach is based on the systematic expansion of the many-body wave function in terms of multibody correlations and is essentially exact up to adaptive truncation. The method is benchmarked by comparison to an exact Bethe ansatz or existing numerical results for the integrable Lieb-Liniger model. We first show that the many-body wave function achieves high precision for ground-state properties, including energy and first-order as well as second-order correlation functions. Then, we study the out-of-equilibrium, unitary dynamics induced by a quantum quench in the interaction strength. Our time-dependent variational Monte Carlo results are benchmarked by comparison to exact Bethe ansatz results available for a small number of particles, and are also compared to quench action results available for noninteracting initial states. Moreover, our approach allows us to study large particle numbers and general quench protocols, previously inaccessible beyond the mean-field level. Our results suggest that it is possible to find correlated initial states for which the long-term dynamics of local density fluctuations is close to the predictions of a simple Boltzmann ensemble.

  3. Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described by embedded-atom potentials.

    Science.gov (United States)

    Gelb, Lev D; Chakraborty, Somendra Nath

    2011-12-14

    The normal boiling points are obtained for a series of metals as described by the "quantum-corrected Sutton Chen" (qSC) potentials [S.-N. Luo, T. J. Ahrens, T. Çağın, A. Strachan, W. A. Goddard III, and D. C. Swift, Phys. Rev. B 68, 134206 (2003)]. Instead of conventional Monte Carlo simulations in an isothermal or expanded ensemble, simulations were done in the constant-NPH adabatic variant of the Gibbs ensemble technique as proposed by Kristóf and Liszi [Chem. Phys. Lett. 261, 620 (1996)]. This simulation technique is shown to be a precise tool for direct calculation of boiling temperatures in high-boiling fluids, with results that are almost completely insensitive to system size or other arbitrary parameters as long as the potential truncation is handled correctly. Results obtained were validated using conventional NVT-Gibbs ensemble Monte Carlo simulations. The qSC predictions for boiling temperatures are found to be reasonably accurate, but substantially underestimate the enthalpies of vaporization in all cases. This appears to be largely due to the systematic overestimation of dimer binding energies by this family of potentials, which leads to an unsatisfactory description of the vapor phase. © 2011 American Institute of Physics

  4. Quantum electrodynamics of strong fields

    International Nuclear Information System (INIS)

    Greiner, W.

    1983-01-01

    Quantum Electrodynamics of Strong Fields provides a broad survey of the theoretical and experimental work accomplished, presenting papers by a group of international researchers who have made significant contributions to this developing area. Exploring the quantum theory of strong fields, the volume focuses on the phase transition to a charged vacuum in strong electric fields. The contributors also discuss such related topics as QED at short distances, precision tests of QED, nonperturbative QCD and confinement, pion condensation, and strong gravitational fields In addition, the volume features a historical paper on the roots of quantum field theory in the history of quantum physics by noted researcher Friedrich Hund

  5. The world of quantum matter

    CERN Multimedia

    CERN. Geneva

    2006-01-01

    In my lecture series, I will present the recent spectacular advances in the field of quantum gases and macroscopic quantum physics. A variety of subjects will be covered including Bose condensates and degenerate Fermi gases, ultracold molecules and chemistry near absolute zero, Rydberg gases, single-atom manipulation, quantum information processing, as well as applications of cold atoms as precision targets. The topics of the lectures are: I. Physics near absolute zero II. Bose condensation and Fermi degeneracy III. Molecules, Rydberg gases and other exotic species IV. Single-atom manipulation, quantum information processing and ultracold atoms as targets in storage rings

  6. Monte Carlo numerical study of lattice field theories

    International Nuclear Information System (INIS)

    Gan Cheekwan; Kim Seyong; Ohta, Shigemi

    1997-01-01

    The authors are interested in the exact first-principle calculations of quantum field theories which are indeed exact ones. For quantum chromodynamics (QCD) at low energy scale, a nonperturbation method is needed, and the only known such method is the lattice method. The path integral can be evaluated by putting a system on a finite 4-dimensional volume and discretizing space time continuum into finite points, lattice. The continuum limit is taken by making the lattice infinitely fine. For evaluating such a finite-dimensional integral, the Monte Carlo numerical estimation of the path integral can be obtained. The calculation of light hadron mass in quenched lattice QCD with staggered quarks, 3-dimensional Thirring model calculation and the development of self-test Monte Carlo method have been carried out by using the RIKEN supercomputer. The motivation of this study, lattice QCD formulation, continuum limit, Monte Carlo update, hadron propagator, light hadron mass, auto-correlation and source size dependence are described on lattice QCD. The phase structure of the 3-dimensional Thirring model for a small 8 3 lattice has been mapped. The discussion on self-test Monte Carlo method is described again. (K.I.)

  7. Quantum-Noise-Limited Sensitivity Enhancement of a Passive Optical Cavity by a Fast-Light Medium

    Science.gov (United States)

    Smith, David D.; Luckay, H. A.; Chang, Hongrok; Myneni, Krishna

    2016-01-01

    We demonstrate for a passive optical cavity containing a dispersive atomic medium, the increase in scale factor near the critical anomalous dispersion is not cancelled by mode broadening or attenuation, resulting in an overall increase in the predicted quantum-noise-limited sensitivity. Enhancements of over two orders of magnitude are measured in the scale factor, which translates to greater than an order-of-magnitude enhancement in the predicted quantum-noise-limited measurement precision, by temperature tuning a low-pressure vapor of non-interacting atoms in a low-finesse cavity close to the critical anomalous dispersion condition. The predicted enhancement in sensitivity is confirmed through Monte-Carlo numerical simulations.

  8. Propagator formalism and computer simulation of restricted diffusion behaviors of inter-molecular multiple-quantum coherences

    International Nuclear Information System (INIS)

    Cai Congbo; Chen Zhong; Cai Shuhui; Zhong Jianhui

    2005-01-01

    In this paper, behaviors of single-quantum coherences and inter-molecular multiple-quantum coherences under restricted diffusion in nuclear magnetic resonance experiments were investigated. The propagator formalism based on the loss of spin phase memory during random motion was applied to describe the diffusion-induced signal attenuation. The exact expression of the signal attenuation under the short gradient pulse approximation for restricted diffusion between two parallel plates was obtained using this propagator method. For long gradient pulses, a modified formalism was proposed. The simulated signal attenuation under the effects of gradient pulses of different width based on the Monte Carlo method agrees with the theoretical predictions. The propagator formalism and computer simulation can provide convenient, intuitive and precise methods for the study of the diffusion behaviors

  9. Accuracy and precision of protein-ligand interaction kinetics determined from chemical shift titrations

    Energy Technology Data Exchange (ETDEWEB)

    Markin, Craig J.; Spyracopoulos, Leo, E-mail: leo.spyracopoulos@ualberta.ca [University of Alberta, Department of Biochemistry (Canada)

    2012-12-15

    NMR-monitored chemical shift titrations for the study of weak protein-ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K{sub D}) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K{sub D} value of a 1:1 protein-ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125-138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of {sup 1}H-{sup 15}N 2D HSQC NMR spectra acquired using precise protein-ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k{sub off}). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k{sub off} {approx} 3,000 s{sup -1} in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k{sub off} from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k{sub off} values over a wide range, from 100 to 15,000 s{sup -1}. The validity of line shape analysis for k{sub off} values approaching intermediate exchange ({approx}100 s{sup -1}), may be facilitated by

  10. Accuracy and precision of protein–ligand interaction kinetics determined from chemical shift titrations

    International Nuclear Information System (INIS)

    Markin, Craig J.; Spyracopoulos, Leo

    2012-01-01

    NMR-monitored chemical shift titrations for the study of weak protein–ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K D ) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K D value of a 1:1 protein–ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125–138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of 1 H– 15 N 2D HSQC NMR spectra acquired using precise protein–ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k off ). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k off ∼ 3,000 s −1 in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k off from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k off values over a wide range, from 100 to 15,000 s −1 . The validity of line shape analysis for k off values approaching intermediate exchange (∼100 s −1 ), may be facilitated by more accurate K D measurements from NMR

  11. Accuracy and precision of protein-ligand interaction kinetics determined from chemical shift titrations.

    Science.gov (United States)

    Markin, Craig J; Spyracopoulos, Leo

    2012-12-01

    NMR-monitored chemical shift titrations for the study of weak protein-ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K ( D )) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K ( D ) value of a 1:1 protein-ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125-138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of (1)H-(15)N 2D HSQC NMR spectra acquired using precise protein-ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k ( off )). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k ( off ) ~ 3,000 s(-1) in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k ( off ) from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k ( off ) values over a wide range, from 100 to 15,000 s(-1). The validity of line shape analysis for k ( off ) values approaching intermediate exchange (~100 s(-1)), may be facilitated by more accurate K ( D ) measurements

  12. Precision machining commercialization

    International Nuclear Information System (INIS)

    1978-01-01

    To accelerate precision machining development so as to realize more of the potential savings within the next few years of known Department of Defense (DOD) part procurement, the Air Force Materials Laboratory (AFML) is sponsoring the Precision Machining Commercialization Project (PMC). PMC is part of the Tri-Service Precision Machine Tool Program of the DOD Manufacturing Technology Five-Year Plan. The technical resources supporting PMC are provided under sponsorship of the Department of Energy (DOE). The goal of PMC is to minimize precision machining development time and cost risk for interested vendors. PMC will do this by making available the high precision machining technology as developed in two DOE contractor facilities, the Lawrence Livermore Laboratory of the University of California and the Union Carbide Corporation, Nuclear Division, Y-12 Plant, at Oak Ridge, Tennessee

  13. Quantum critical environment assisted quantum magnetometer

    Science.gov (United States)

    Jaseem, Noufal; Omkar, S.; Shaji, Anil

    2018-04-01

    A central qubit coupled to an Ising ring of N qubits, operating close to a critical point is investigated as a potential precision quantum magnetometer for estimating an applied transverse magnetic field. We compute the quantum Fisher information for the central, probe qubit with the Ising chain initialized in its ground state or in a thermal state. The non-unitary evolution of the central qubit due to its interaction with the surrounding Ising ring enhances the accuracy of the magnetic field measurement. Near the critical point of the ring, Heisenberg-like scaling of the precision in estimating the magnetic field is obtained when the ring is initialized in its ground state. However, for finite temperatures, the Heisenberg scaling is limited to lower ranges of N values.

  14. Quantum walks, quantum gates, and quantum computers

    International Nuclear Information System (INIS)

    Hines, Andrew P.; Stamp, P. C. E.

    2007-01-01

    The physics of quantum walks on graphs is formulated in Hamiltonian language, both for simple quantum walks and for composite walks, where extra discrete degrees of freedom live at each node of the graph. It is shown how to map between quantum walk Hamiltonians and Hamiltonians for qubit systems and quantum circuits; this is done for both single-excitation and multiexcitation encodings. Specific examples of spin chains, as well as static and dynamic systems of qubits, are mapped to quantum walks, and walks on hyperlattices and hypercubes are mapped to various gate systems. We also show how to map a quantum circuit performing the quantum Fourier transform, the key element of Shor's algorithm, to a quantum walk system doing the same. The results herein are an essential preliminary to a Hamiltonian formulation of quantum walks in which coupling to a dynamic quantum environment is included

  15. Local quantum thermal susceptibility

    Science.gov (United States)

    de Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

    2016-09-01

    Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions.

  16. Quantum Clique Gossiping.

    Science.gov (United States)

    Li, Bo; Li, Shuang; Wu, Junfeng; Qi, Hongsheng

    2018-02-09

    This paper establishes a framework of quantum clique gossiping by introducing local clique operations to networks of interconnected qubits. Cliques are local structures in complex networks being complete subgraphs, which can be used to accelerate classical gossip algorithms. Based on cyclic permutations, clique gossiping leads to collective multi-party qubit interactions. We show that at reduced states, these cliques have the same acceleration effects as their roles in accelerating classical gossip algorithms. For randomized selection of cliques, such improved rate of convergence is precisely characterized. On the other hand, the rate of convergence at the coherent states of the overall quantum network is proven to be decided by the spectrum of a mean-square error evolution matrix. Remarkably, the use of larger quantum cliques does not necessarily increase the speed of the network density aggregation, suggesting quantum network dynamics is not entirely decided by its classical topology.

  17. Local quantum thermal susceptibility

    Science.gov (United States)

    De Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

    2016-01-01

    Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions. PMID:27681458

  18. High-Precision Computation and Mathematical Physics

    International Nuclear Information System (INIS)

    Bailey, David H.; Borwein, Jonathan M.

    2008-01-01

    At the present time, IEEE 64-bit floating-point arithmetic is sufficiently accurate for most scientific applications. However, for a rapidly growing body of important scientific computing applications, a higher level of numeric precision is required. Such calculations are facilitated by high-precision software packages that include high-level language translation modules to minimize the conversion effort. This paper presents a survey of recent applications of these techniques and provides some analysis of their numerical requirements. These applications include supernova simulations, climate modeling, planetary orbit calculations, Coulomb n-body atomic systems, scattering amplitudes of quarks, gluons and bosons, nonlinear oscillator theory, Ising theory, quantum field theory and experimental mathematics. We conclude that high-precision arithmetic facilities are now an indispensable component of a modern large-scale scientific computing environment.

  19. Quantum memory Quantum memory

    Science.gov (United States)

    Le Gouët, Jean-Louis; Moiseev, Sergey

    2012-06-01

    Interaction of quantum radiation with multi-particle ensembles has sparked off intense research efforts during the past decade. Emblematic of this field is the quantum memory scheme, where a quantum state of light is mapped onto an ensemble of atoms and then recovered in its original shape. While opening new access to the basics of light-atom interaction, quantum memory also appears as a key element for information processing applications, such as linear optics quantum computation and long-distance quantum communication via quantum repeaters. Not surprisingly, it is far from trivial to practically recover a stored quantum state of light and, although impressive progress has already been accomplished, researchers are still struggling to reach this ambitious objective. This special issue provides an account of the state-of-the-art in a fast-moving research area that makes physicists, engineers and chemists work together at the forefront of their discipline, involving quantum fields and atoms in different media, magnetic resonance techniques and material science. Various strategies have been considered to store and retrieve quantum light. The explored designs belong to three main—while still overlapping—classes. In architectures derived from photon echo, information is mapped over the spectral components of inhomogeneously broadened absorption bands, such as those encountered in rare earth ion doped crystals and atomic gases in external gradient magnetic field. Protocols based on electromagnetic induced transparency also rely on resonant excitation and are ideally suited to the homogeneous absorption lines offered by laser cooled atomic clouds or ion Coulomb crystals. Finally off-resonance approaches are illustrated by Faraday and Raman processes. Coupling with an optical cavity may enhance the storage process, even for negligibly small atom number. Multiple scattering is also proposed as a way to enlarge the quantum interaction distance of light with matter. The

  20. Quantum technologies with hybrid systems

    Science.gov (United States)

    Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

    2015-03-01

    An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field.

  1. Quantum technologies with hybrid systems

    Science.gov (United States)

    Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

    2015-01-01

    An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field. PMID:25737558

  2. Quantum technologies with hybrid systems.

    Science.gov (United States)

    Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

    2015-03-31

    An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field.

  3. Implementing and Characterizing Precise Multiqubit Measurements

    Directory of Open Access Journals (Sweden)

    J. Z. Blumoff

    2016-09-01

    Full Text Available There are two general requirements to harness the computational power of quantum mechanics: the ability to manipulate the evolution of an isolated system and the ability to faithfully extract information from it. Quantum error correction and simulation often make a more exacting demand: the ability to perform nondestructive measurements of specific correlations within that system. We realize such measurements by employing a protocol adapted from Nigg and Girvin [Phys. Rev. Lett. 110, 243604 (2013], enabling real-time selection of arbitrary register-wide Pauli operators. Our implementation consists of a simple circuit quantum electrodynamics module of four highly coherent 3D transmon qubits, collectively coupled to a high-Q superconducting microwave cavity. As a demonstration, we enact all seven nontrivial subset-parity measurements on our three-qubit register. For each, we fully characterize the realized measurement by analyzing the detector (observable operators via quantum detector tomography and by analyzing the quantum backaction via conditioned process tomography. No single quantity completely encapsulates the performance of a measurement, and standard figures of merit have not yet emerged. Accordingly, we consider several new fidelity measures for both the detector and the complete measurement process. We measure all of these quantities and report high fidelities, indicating that we are measuring the desired quantities precisely and that the measurements are highly nondemolition. We further show that both results are improved significantly by an additional error-heralding measurement. The analyses we present here form a useful basis for the future characterization and validation of quantum measurements, anticipating the demands of emerging quantum technologies.

  4. Quantum stochastics

    CERN Document Server

    Chang, Mou-Hsiung

    2015-01-01

    The classical probability theory initiated by Kolmogorov and its quantum counterpart, pioneered by von Neumann, were created at about the same time in the 1930s, but development of the quantum theory has trailed far behind. Although highly appealing, the quantum theory has a steep learning curve, requiring tools from both probability and analysis and a facility for combining the two viewpoints. This book is a systematic, self-contained account of the core of quantum probability and quantum stochastic processes for graduate students and researchers. The only assumed background is knowledge of the basic theory of Hilbert spaces, bounded linear operators, and classical Markov processes. From there, the book introduces additional tools from analysis, and then builds the quantum probability framework needed to support applications to quantum control and quantum information and communication. These include quantum noise, quantum stochastic calculus, stochastic quantum differential equations, quantum Markov semigrou...

  5. Precision Spectral Manipulation: A Demonstration Using a Coherent Optical Memory

    Directory of Open Access Journals (Sweden)

    B. M. Sparkes

    2012-06-01

    Full Text Available The ability to coherently spectrally manipulate quantum information has the potential to improve qubit rates across quantum channels and find applications in optical quantum computing. In this paper, we present experiments that use a multielement solenoid combined with the three-level gradient echo memory scheme to perform precision spectral manipulation of optical pulses. These operations include separate bandwidth and frequency manipulation with precision down to tens of kHz, spectral filtering of up to three separate frequency components, as well as time-delayed interference between pulses with both the same, and different, frequencies. If applied in a quantum information network, these operations would enable frequency-based multiplexing of qubits.

  6. Quantum-Circuit Refrigerator

    Science.gov (United States)

    MöTtöNen, Mikko; Tan, Kuan Y.; Masuda, Shumpei; Partanen, Matti; Lake, Russell E.; Govenius, Joonas; Silveri, Matti; Grabert, Hermann

    Quantum technology holds great potential in providing revolutionizing practical applications. However, fast and precise cooling of the functional quantum degrees of freedom on demand remains a major challenge in many solid-state implementations, such as superconducting circuits. We demonstrate direct cooling of a superconducting resonator mode using voltage-controllable quantum tunneling of electrons in a nanoscale refrigerator. In our first experiments on this type of a quantum-circuit refrigerator, we measure the drop in the mode temperature by electron thermometry at a resistor which is coupled to the resonator mode through ohmic losses. To eliminate unwanted dissipation, we remove the probe resistor and directly observe the power spectrum of the resonator output in agreement with the so-called P(E) theory. We also demonstrate in microwave reflection experiments that the internal quality factor of the resonator can be tuned by orders of magnitude. In the future, our refrigerator can be integrated with different quantum electric devices, potentially enhancing their performance. For example, it may prove useful in the initialization of superconducting quantum bits and in dissipation-assisted quantum annealing. We acknowledge European Research Council Grant SINGLEOUT (278117) and QUESS (681311) for funding.

  7. Quantum measurement and real-time feedback with a spin-register in diamond

    NARCIS (Netherlands)

    Blok, M.S.

    2015-01-01

    Gaining precise control over quantum systems is crucial for applications in quantum information processing and quantum sensing and to perform experimental tests of quantum mechanics. The experiments presented in this thesis implement quantum measurements and real-time feedback protocols that can

  8. Quantum Computing

    OpenAIRE

    Scarani, Valerio

    1998-01-01

    The aim of this thesis was to explain what quantum computing is. The information for the thesis was gathered from books, scientific publications, and news articles. The analysis of the information revealed that quantum computing can be broken down to three areas: theories behind quantum computing explaining the structure of a quantum computer, known quantum algorithms, and the actual physical realizations of a quantum computer. The thesis reveals that moving from classical memor...

  9. Quantum Malware

    OpenAIRE

    Wu, Lian-Ao; Lidar, Daniel A.

    2005-01-01

    When quantum communication networks proliferate they will likely be subject to a new type of attack: by hackers, virus makers, and other malicious intruders. Here we introduce the concept of "quantum malware" to describe such human-made intrusions. We offer a simple solution for storage of quantum information in a manner which protects quantum networks from quantum malware. This solution involves swapping the quantum information at random times between the network and isolated, distributed an...

  10. Quantum Computation: Entangling with the Future

    Science.gov (United States)

    Jiang, Zhang

    2017-01-01

    Commercial applications of quantum computation have become viable due to the rapid progress of the field in the recent years. Efficient quantum algorithms are discovered to cope with the most challenging real-world problems that are too hard for classical computers. Manufactured quantum hardware has reached unprecedented precision and controllability, enabling fault-tolerant quantum computation. Here, I give a brief introduction on what principles in quantum mechanics promise its unparalleled computational power. I will discuss several important quantum algorithms that achieve exponential or polynomial speedup over any classical algorithm. Building a quantum computer is a daunting task, and I will talk about the criteria and various implementations of quantum computers. I conclude the talk with near-future commercial applications of a quantum computer.

  11. Precision digital control systems

    Science.gov (United States)

    Vyskub, V. G.; Rozov, B. S.; Savelev, V. I.

    This book is concerned with the characteristics of digital control systems of great accuracy. A classification of such systems is considered along with aspects of stabilization, programmable control applications, digital tracking systems and servomechanisms, and precision systems for the control of a scanning laser beam. Other topics explored are related to systems of proportional control, linear devices and methods for increasing precision, approaches for further decreasing the response time in the case of high-speed operation, possibilities for the implementation of a logical control law, and methods for the study of precision digital control systems. A description is presented of precision automatic control systems which make use of electronic computers, taking into account the existing possibilities for an employment of computers in automatic control systems, approaches and studies required for including a computer in such control systems, and an analysis of the structure of automatic control systems with computers. Attention is also given to functional blocks in the considered systems.

  12. submitter LEP precision results

    CERN Document Server

    Kawamoto, T

    2001-01-01

    Precision measurements at LEP are reviewed, with main focus on the electroweak measurements and tests of the Standard Model. Constraints placed by the LEP measurements on possible new physics are also discussed.

  13. Description of precision colorimeter

    OpenAIRE

    Campos Acosta, Joaquín; Pons Aglio, Alicia; Corróns, Antonio

    1987-01-01

    Describes the use of a fully automatic, computer-controlled absolute spectroradiometer as a precision colorimeter. The chromaticity coordinates of several types of light sources have been obtained with this measurement system.

  14. NCI Precision Medicine

    Science.gov (United States)

    This illustration represents the National Cancer Institute’s support of research to improve precision medicine in cancer treatment, in which unique therapies treat an individual’s cancer based on specific genetic abnormalities of that person’s tumor.

  15. Dissipative quantum error correction and application to quantum sensing with trapped ions.

    Science.gov (United States)

    Reiter, F; Sørensen, A S; Zoller, P; Muschik, C A

    2017-11-28

    Quantum-enhanced measurements hold the promise to improve high-precision sensing ranging from the definition of time standards to the determination of fundamental constants of nature. However, quantum sensors lose their sensitivity in the presence of noise. To protect them, the use of quantum error-correcting codes has been proposed. Trapped ions are an excellent technological platform for both quantum sensing and quantum error correction. Here we present a quantum error correction scheme that harnesses dissipation to stabilize a trapped-ion qubit. In our approach, always-on couplings to an engineered environment protect the qubit against spin-flips or phase-flips. Our dissipative error correction scheme operates in a continuous manner without the need to perform measurements or feedback operations. We show that the resulting enhanced coherence time translates into a significantly enhanced precision for quantum measurements. Our work constitutes a stepping stone towards the paradigm of self-correcting quantum information processing.

  16. Laser precision microfabrication

    CERN Document Server

    Sugioka, Koji; Pique, Alberto

    2010-01-01

    Miniaturization and high precision are rapidly becoming a requirement for many industrial processes and products. As a result, there is greater interest in the use of laser microfabrication technology to achieve these goals. This book composed of 16 chapters covers all the topics of laser precision processing from fundamental aspects to industrial applications to both inorganic and biological materials. It reviews the sate of the art of research and technological development in the area of laser processing.

  17. Quantum information theory with Gaussian systems

    Energy Technology Data Exchange (ETDEWEB)

    Krueger, O.

    2006-04-06

    This thesis applies ideas and concepts from quantum information theory to systems of continuous-variables such as the quantum harmonic oscillator. The focus is on three topics: the cloning of coherent states, Gaussian quantum cellular automata and Gaussian private channels. Cloning was investigated both for finite-dimensional and for continuous-variable systems. We construct a private quantum channel for the sequential encryption of coherent states with a classical key, where the key elements have finite precision. For the case of independent one-mode input states, we explicitly estimate this precision, i.e. the number of key bits needed per input state, in terms of these parameters. (orig.)

  18. Quantum information theory with Gaussian systems

    International Nuclear Information System (INIS)

    Krueger, O.

    2006-01-01

    This thesis applies ideas and concepts from quantum information theory to systems of continuous-variables such as the quantum harmonic oscillator. The focus is on three topics: the cloning of coherent states, Gaussian quantum cellular automata and Gaussian private channels. Cloning was investigated both for finite-dimensional and for continuous-variable systems. We construct a private quantum channel for the sequential encryption of coherent states with a classical key, where the key elements have finite precision. For the case of independent one-mode input states, we explicitly estimate this precision, i.e. the number of key bits needed per input state, in terms of these parameters. (orig.)

  19. MONTE and ANAL1

    International Nuclear Information System (INIS)

    Lupton, L.R.; Keller, N.A.

    1982-09-01

    The design of a positron emission tomography (PET) ring camera involves trade-offs between such things as sensitivity, resolution and cost. As a design aid, a Monte Carlo simulation of a single-ring camera system has been developed. The model includes a source-filled phantom, collimators, detectors, and optional shadow shields and inter-crystal septa. Individual gamma rays are tracked within the system materials until they escape, are absorbed, or are detected. Compton and photelectric interactions are modelled. All system dimensions are variable within the computation. Coincidence and singles data are recorded according to type (true or scattered), annihilation origin, and detected energy. Photon fluxes at various points of interest, such as the edge of the phantom and the collimator, are available. This report reviews the basics of PET, describes the physics involved in the simulation, and provides detailed outlines of the routines

  20. Frost in Charitum Montes

    Science.gov (United States)

    2003-01-01

    MGS MOC Release No. MOC2-387, 10 June 2003This is a Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) wide angle view of the Charitum Montes, south of Argyre Planitia, in early June 2003. The seasonal south polar frost cap, composed of carbon dioxide, has been retreating southward through this area since spring began a month ago. The bright features toward the bottom of this picture are surfaces covered by frost. The picture is located near 57oS, 43oW. North is at the top, south is at the bottom. Sunlight illuminates the scene from the upper left. The area shown is about 217 km (135 miles) wide.

  1. Self-test Monte Carlo method

    International Nuclear Information System (INIS)

    Ohta, Shigemi

    1996-01-01

    The Self-Test Monte Carlo (STMC) method resolves the main problems in using algebraic pseudo-random numbers for Monte Carlo (MC) calculations: that they can interfere with MC algorithms and lead to erroneous results, and that such an error often cannot be detected without known exact solution. STMC is based on good randomness of about 10 10 bits available from physical noise or transcendental numbers like π = 3.14---. Various bit modifiers are available to get more bits for applications that demands more than 10 10 random bits such as lattice quantum chromodynamics (QCD). These modifiers are designed so that a) each of them gives a bit sequence comparable in randomness as the original if used separately from each other, and b) their mutual interference when used jointly in a single MC calculation is adjustable. Intermediate data of the MC calculation itself are used to quantitatively test and adjust the mutual interference of the modifiers in respect of the MC algorithm. STMC is free of systematic error and gives reliable statistical error. Also it can be easily implemented on vector and parallel supercomputers. (author)

  2. Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons

    OpenAIRE

    Kröger, H.

    2003-01-01

    We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.

  3. A first look at Quasi-Monte Carlo for lattice field theory problems

    International Nuclear Information System (INIS)

    Jansen, K.; Leovey, H.; Griewank, A.; Nube, A.; Humboldt-Universitaet, Berlin; Mueller-Preussker, M.

    2012-11-01

    In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N -1/2 , where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N -1 . We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  4. Monte Carlo Methods in Physics

    International Nuclear Information System (INIS)

    Santoso, B.

    1997-01-01

    Method of Monte Carlo integration is reviewed briefly and some of its applications in physics are explained. A numerical experiment on random generators used in the monte Carlo techniques is carried out to show the behavior of the randomness of various methods in generating them. To account for the weight function involved in the Monte Carlo, the metropolis method is used. From the results of the experiment, one can see that there is no regular patterns of the numbers generated, showing that the program generators are reasonably good, while the experimental results, shows a statistical distribution obeying statistical distribution law. Further some applications of the Monte Carlo methods in physics are given. The choice of physical problems are such that the models have available solutions either in exact or approximate values, in which comparisons can be mode, with the calculations using the Monte Carlo method. Comparison show that for the models to be considered, good agreement have been obtained

  5. Theoretical investigations of open-shell systems: 1. Spectral simulation of the 2s(2)p(2) (2)D <- 2s(2)2p (2)P(o) valence transition in the boron diargon cluster, and 2. Quantum Monte Carlo calculations of boron in solid molecular hydrogen

    Science.gov (United States)

    Krumrine, Jennifer Rebecca

    This dissertation is concerned in part with the construction of accurate pairwise potentials, based on reliable ab initio potential energy surfaces (PES's), which are fully anisotropic in the sense that multiple PES's are accessible to systems with orientational electronic properties. We have carried out several investigations of B (2s 22p 2Po) with spherical ligands: (1)an investigation of the electronic spectrum of the BAr2 complex and (2)two related studies of the equilibrium properties and spectral simulation of B embedded in solid pH 2. Our investigations suggest that it cannot be assumed that nuclear motion in an open-shell system occurs on a single PES. The 2s2p2 2 D modeled theoretically; the excited potential energy surfaces of the five-fold degenerate B(2s2p2 2D) state within the ternary complex are computed using a pairwise-additive model. A collaborative path integral molecular dynamics investigation of the equilibrium properties of boron trapped in solid para-hydrogen (pH2) and a path integral Monte Carlo spectral simulation. Using fully anisotropic pair potentials, coupling of the electronic and nuclear degrees of freedom is observed, and is found to be an essential feature in understanding the behavior and determining the energy of the impure solid, especially in highly anisotropic matrices. We employ the variational Monte Carlo method to further study the behavior of ground state B embedded in solid pH2. When a boron atom exists in a substitutional site in a lattice, the anisotropic distortion of the local lattice plays a minimal role in the energetics. However, when a nearest neighbor vacancy is present along with the boron impurity, two phenomena are found to influence the behavior of the impure quantum solid: (1)orientation of the 2p orbital to minimize the energy of the impurity and (2)distortion of the local lattice structure to promote an energetically favorable nuclear configuration. This research was supported by the Joint Program for Atomic

  6. Quantum perfect correlations

    International Nuclear Information System (INIS)

    Ozawa, Masanao

    2006-01-01

    The notion of perfect correlations between arbitrary observables, or more generally arbitrary POVMs, is introduced in the standard formulation of quantum mechanics, and characterized by several well-established statistical conditions. The transitivity of perfect correlations is proved to generally hold, and applied to a simple articulation for the failure of Hardy's nonlocality proof for maximally entangled states. The notion of perfect correlations between observables and POVMs is used for defining the notion of a precise measurement of a given observable in a given state. A longstanding misconception on the correlation made by the measuring interaction is resolved in the light of the new theory of quantum perfect correlations

  7. Ultracold atoms for precision measurement of fundamental physical quantities

    CERN Multimedia

    CERN. Geneva

    2003-01-01

    Cooling and trapping of neutral atoms has been one of the most active fields of research in physics in recent years. Several methods were demonstrated to reach temperatures as low as a few nanokelvin allowing, for example, the investigation of quantum degenerate gases. The ability to control the quantum degrees of freedom of atoms opens the way to applications for precision measurement of fundamental physical quantities. Experiments in progress, planned or being considered using new quantum devices based on ultracold atoms, namely atom interferometers and atomic clocks, will be discussed.

  8. Quantum fluctuation of the order parameter in polyacetylene

    International Nuclear Information System (INIS)

    Su Zhao-bin; Wang Ya-xin; Yu Lu.

    1984-07-01

    The effects of the lattice quantum fluctuation upon the order parameter in the Peierls systems are studied by using the Green's function technique. The order parameter is reduced but survives the quantum fluctuations in agreement with the Monte Carlo simulations. (author)

  9. Quantum mechanics

    International Nuclear Information System (INIS)

    Anon.

    1990-01-01

    The book is on quantum mechanics. The emphasis is on the basic concepts and the methodology. The chapters include: Breakdown of classical concepts; Quantum mechanical concepts; Basic postulates of quantum mechanics; solution of problems in quantum mechanics; Simple harmonic oscillator; and Angular Momentum

  10. Quantum matter

    International Nuclear Information System (INIS)

    Buechler, Hans Peter; Calcarco, Tommaso; Dressel, Martin

    2008-01-01

    The following topics are dealt with: Artificial atoms and molecules, tailored from solids, fractional flux quanta, molecular magnets, controlled interaction in quantum gases, the theory of quantum correlations in mott matter, cold gases, and mesoscopic systems, Bose-Einstein condensates on the chip, on the route to the quantum computer, a quantum computer in diamond. (HSI)

  11. Quantum fluctuations

    International Nuclear Information System (INIS)

    Reynaud, S.; Giacobino, S.; Zinn-Justin, J.

    1997-01-01

    This course is dedicated to present in a pedagogical manner the recent developments in peculiar fields concerned by quantum fluctuations: quantum noise in optics, light propagation through dielectric media, sub-Poissonian light generated by lasers and masers, quantum non-demolition measurements, quantum electrodynamics applied to cavities and electrical circuits involving superconducting tunnel junctions. (A.C.)

  12. Final Report: 06-LW-013, Nuclear Physics the Monte Carlo Way

    International Nuclear Information System (INIS)

    Ormand, W.E.

    2009-01-01

    This is document reports the progress and accomplishments achieved in 2006-2007 with LDRD funding under the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. The project was a theoretical study to explore a novel approach to dealing with a persistent problem in Monte Carlo approaches to quantum many-body systems. The goal was to implement a solution to the notorious 'sign-problem', which if successful, would permit, for the first time, exact solutions to quantum many-body systems that cannot be addressed with other methods. In this document, we outline the progress and accomplishments achieved during FY2006-2007 with LDRD funding in the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. This project was funded under the Lab Wide LDRD competition at Lawrence Livermore National Laboratory. The primary objective of this project was to test the feasibility of implementing a novel approach to solving the generic quantum many-body problem, which is one of the most important problems being addressed in theoretical physics today. Instead of traditional methods based matrix diagonalization, this proposal focused a Monte Carlo method. The principal difficulty with Monte Carlo methods, is the so-called 'sign problem'. The sign problem, which will discussed in some detail later, is endemic to Monte Carlo approaches to the quantum many-body problem, and is the principal reason that they have not been completely successful in the past. Here, we outline our research in the 'shifted-contour method' applied the Auxiliary Field Monte Carlo (AFMC) method

  13. Precision genome editing

    DEFF Research Database (Denmark)

    Steentoft, Catharina; Bennett, Eric P; Schjoldager, Katrine Ter-Borch Gram

    2014-01-01

    Precise and stable gene editing in mammalian cell lines has until recently been hampered by the lack of efficient targeting methods. While different gene silencing strategies have had tremendous impact on many biological fields, they have generally not been applied with wide success in the field...... of glycobiology, primarily due to their low efficiencies, with resultant failure to impose substantial phenotypic consequences upon the final glycosylation products. Here, we review novel nuclease-based precision genome editing techniques enabling efficient and stable gene editing, including gene disruption...... by introducing single or double-stranded breaks at a defined genomic sequence. We here compare and contrast the different techniques and summarize their current applications, highlighting cases from the field of glycobiology as well as pointing to future opportunities. The emerging potential of precision gene...

  14. Quantum radar

    CERN Document Server

    Lanzagorta, Marco

    2011-01-01

    This book offers a concise review of quantum radar theory. Our approach is pedagogical, making emphasis on the physics behind the operation of a hypothetical quantum radar. We concentrate our discussion on the two major models proposed to date: interferometric quantum radar and quantum illumination. In addition, this book offers some new results, including an analytical study of quantum interferometry in the X-band radar region with a variety of atmospheric conditions, a derivation of a quantum radar equation, and a discussion of quantum radar jamming.This book assumes the reader is familiar w

  15. Precision electron polarimetry

    International Nuclear Information System (INIS)

    Chudakov, E.

    2013-01-01

    A new generation of precise Parity-Violating experiments will require a sub-percent accuracy of electron beam polarimetry. Compton polarimetry can provide such accuracy at high energies, but at a few hundred MeV the small analyzing power limits the sensitivity. Mo/ller polarimetry provides a high analyzing power independent on the beam energy, but is limited by the properties of the polarized targets commonly used. Options for precision polarimetry at 300 MeV will be discussed, in particular a proposal to use ultra-cold atomic hydrogen traps to provide a 100%-polarized electron target for Mo/ller polarimetry

  16. A passion for precision

    CERN Multimedia

    CERN. Geneva. Audiovisual Unit

    2006-01-01

    For more than three decades, the quest for ever higher precision in laser spectroscopy of the simple hydrogen atom has inspired many advances in laser, optical, and spectroscopic techniques, culminating in femtosecond laser optical frequency combs as perhaps the most precise measuring tools known to man. Applications range from optical atomic clocks and tests of QED and relativity to searches for time variations of fundamental constants. Recent experiments are extending frequency comb techniques into the extreme ultraviolet. Laser frequency combs can also control the electric field of ultrashort light pulses, creating powerful new tools for the emerging field of attosecond science.

  17. Improving Precision of Types

    DEFF Research Database (Denmark)

    Winther, Johnni

    Types in programming languages provide a powerful tool for the programmer to document the code so that a large aspect of the intent can not only be presented to fellow programmers but also be checked automatically by compilers. The precision with which types model the behavior of programs...... is crucial to the quality of these automated checks, and in this thesis we present three different improvements to the precision of types in three different aspects of the Java programming language. First we show how to extend the type system in Java with a new type which enables the detection of unintended...

  18. Deep Neural Network Detects Quantum Phase Transition

    Science.gov (United States)

    Arai, Shunta; Ohzeki, Masayuki; Tanaka, Kazuyuki

    2018-03-01

    We detect the quantum phase transition of a quantum many-body system by mapping the observed results of the quantum state onto a neural network. In the present study, we utilized the simplest case of a quantum many-body system, namely a one-dimensional chain of Ising spins with the transverse Ising model. We prepared several spin configurations, which were obtained using repeated observations of the model for a particular strength of the transverse field, as input data for the neural network. Although the proposed method can be employed using experimental observations of quantum many-body systems, we tested our technique with spin configurations generated by a quantum Monte Carlo simulation without initial relaxation. The neural network successfully identified the strength of transverse field only from the spin configurations, leading to consistent estimations of the critical point of our model Γc = J.

  19. Lectures on Monte Carlo methods

    CERN Document Server

    Madras, Neal

    2001-01-01

    Monte Carlo methods form an experimental branch of mathematics that employs simulations driven by random number generators. These methods are often used when others fail, since they are much less sensitive to the "curse of dimensionality", which plagues deterministic methods in problems with a large number of variables. Monte Carlo methods are used in many fields: mathematics, statistics, physics, chemistry, finance, computer science, and biology, for instance. This book is an introduction to Monte Carlo methods for anyone who would like to use these methods to study various kinds of mathemati

  20. Quantum information

    International Nuclear Information System (INIS)

    Kilin, Sergei Ya

    1999-01-01

    A new research direction known as quantum information is a multidisciplinary subject which involves quantum mechanics, optics, information theory, programming, discrete mathematics, laser physics and spectroscopy, and depends heavily on contributions from such areas as quantum computing, quantum teleportation and quantum cryptography, decoherence studies, and single-molecule and impurity spectroscopy. Some new results achieved in this rapidly growing field are discussed. (reviews of topical problems)

  1. Quantum information

    Energy Technology Data Exchange (ETDEWEB)

    Kilin, Sergei Ya [B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk (Belarus)

    1999-05-31

    A new research direction known as quantum information is a multidisciplinary subject which involves quantum mechanics, optics, information theory, programming, discrete mathematics, laser physics and spectroscopy, and depends heavily on contributions from such areas as quantum computing, quantum teleportation and quantum cryptography, decoherence studies, and single-molecule and impurity spectroscopy. Some new results achieved in this rapidly growing field are discussed. (reviews of topical problems)

  2. Quantum ontologies

    International Nuclear Information System (INIS)

    Stapp, H.P.

    1988-12-01

    Quantum ontologies are conceptions of the constitution of the universe that are compatible with quantum theory. The ontological orientation is contrasted to the pragmatic orientation of science, and reasons are given for considering quantum ontologies both within science, and in broader contexts. The principal quantum ontologies are described and evaluated. Invited paper at conference: Bell's Theorem, Quantum Theory, and Conceptions of the Universe, George Mason University, October 20-21, 1988. 16 refs

  3. Probabilistic and Statistical Aspects of Quantum Theory

    CERN Document Server

    Holevo, Alexander S

    2011-01-01

    This book is devoted to aspects of the foundations of quantum mechanics in which probabilistic and statistical concepts play an essential role. The main part of the book concerns the quantitative statistical theory of quantum measurement, based on the notion of positive operator-valued measures. During the past years there has been substantial progress in this direction, stimulated to a great extent by new applications such as Quantum Optics, Quantum Communication and high-precision experiments. The questions of statistical interpretation, quantum symmetries, theory of canonical commutation re

  4. Quantum Computer Games: Quantum Minesweeper

    Science.gov (United States)

    Gordon, Michal; Gordon, Goren

    2010-01-01

    The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

  5. Precision physics at LHC

    International Nuclear Information System (INIS)

    Hinchliffe, I.

    1997-05-01

    In this talk the author gives a brief survey of some physics topics that will be addressed by the Large Hadron Collider currently under construction at CERN. Instead of discussing the reach of this machine for new physics, the author gives examples of the types of precision measurements that might be made if new physics is discovered

  6. Precision Muonium Spectroscopy

    NARCIS (Netherlands)

    Jungmann, Klaus P.

    2016-01-01

    The muonium atom is the purely leptonic bound state of a positive muon and an electron. It has a lifetime of 2.2 mu s. The absence of any known internal structure provides for precision experiments to test fundamental physics theories and to determine accurate values of fundamental constants. In

  7. What is precision medicine?

    Science.gov (United States)

    König, Inke R; Fuchs, Oliver; Hansen, Gesine; von Mutius, Erika; Kopp, Matthias V

    2017-10-01

    The term "precision medicine" has become very popular over recent years, fuelled by scientific as well as political perspectives. Despite its popularity, its exact meaning, and how it is different from other popular terms such as "stratified medicine", "targeted therapy" or "deep phenotyping" remains unclear. Commonly applied definitions focus on the stratification of patients, sometimes referred to as a novel taxonomy, and this is derived using large-scale data including clinical, lifestyle, genetic and further biomarker information, thus going beyond the classical "signs-and-symptoms" approach.While these aspects are relevant, this description leaves open a number of questions. For example, when does precision medicine begin? In which way does the stratification of patients translate into better healthcare? And can precision medicine be viewed as the end-point of a novel stratification of patients, as implied, or is it rather a greater whole?To clarify this, the aim of this paper is to provide a more comprehensive definition that focuses on precision medicine as a process. It will be shown that this proposed framework incorporates the derivation of novel taxonomies and their role in healthcare as part of the cycle, but also covers related terms. Copyright ©ERS 2017.

  8. Exponential complexity and ontological theories of quantum mechanics

    International Nuclear Information System (INIS)

    Montina, A.

    2008-01-01

    Ontological theories of quantum mechanics describe a single system by means of well-defined classical variables and attribute the quantum uncertainties to our ignorance about the underlying reality represented by these variables. We consider the general class of ontological theories describing a quantum system by a set of variables with Markovian (either deterministic or stochastic) evolution. We provide proof that the number of continuous variables cannot be smaller than 2N-2, N being the Hilbert-space dimension. Thus, any ontological Markovian theory of quantum mechanics requires a number of variables which grows exponentially with the physical size. This result is relevant also in the framework of quantum Monte Carlo methods

  9. Advanced Multilevel Monte Carlo Methods

    KAUST Repository

    Jasra, Ajay; Law, Kody; Suciu, Carina

    2017-01-01

    This article reviews the application of advanced Monte Carlo techniques in the context of Multilevel Monte Carlo (MLMC). MLMC is a strategy employed to compute expectations which can be biased in some sense, for instance, by using the discretization of a associated probability law. The MLMC approach works with a hierarchy of biased approximations which become progressively more accurate and more expensive. Using a telescoping representation of the most accurate approximation, the method is able to reduce the computational cost for a given level of error versus i.i.d. sampling from this latter approximation. All of these ideas originated for cases where exact sampling from couples in the hierarchy is possible. This article considers the case where such exact sampling is not currently possible. We consider Markov chain Monte Carlo and sequential Monte Carlo methods which have been introduced in the literature and we describe different strategies which facilitate the application of MLMC within these methods.

  10. Advanced Multilevel Monte Carlo Methods

    KAUST Repository

    Jasra, Ajay

    2017-04-24

    This article reviews the application of advanced Monte Carlo techniques in the context of Multilevel Monte Carlo (MLMC). MLMC is a strategy employed to compute expectations which can be biased in some sense, for instance, by using the discretization of a associated probability law. The MLMC approach works with a hierarchy of biased approximations which become progressively more accurate and more expensive. Using a telescoping representation of the most accurate approximation, the method is able to reduce the computational cost for a given level of error versus i.i.d. sampling from this latter approximation. All of these ideas originated for cases where exact sampling from couples in the hierarchy is possible. This article considers the case where such exact sampling is not currently possible. We consider Markov chain Monte Carlo and sequential Monte Carlo methods which have been introduced in the literature and we describe different strategies which facilitate the application of MLMC within these methods.

  11. Monte Carlo simulation for IRRMA

    International Nuclear Information System (INIS)

    Gardner, R.P.; Liu Lianyan

    2000-01-01

    Monte Carlo simulation is fast becoming a standard approach for many radiation applications that were previously treated almost entirely by experimental techniques. This is certainly true for Industrial Radiation and Radioisotope Measurement Applications - IRRMA. The reasons for this include: (1) the increased cost and inadequacy of experimentation for design and interpretation purposes; (2) the availability of low cost, large memory, and fast personal computers; and (3) the general availability of general purpose Monte Carlo codes that are increasingly user-friendly, efficient, and accurate. This paper discusses the history and present status of Monte Carlo simulation for IRRMA including the general purpose (GP) and specific purpose (SP) Monte Carlo codes and future needs - primarily from the experience of the authors

  12. Geology of Maxwell Montes, Venus

    Science.gov (United States)

    Head, J. W.; Campbell, D. B.; Peterfreund, A. R.; Zisk, S. A.

    1984-01-01

    Maxwell Montes represent the most distinctive topography on the surface of Venus, rising some 11 km above mean planetary radius. The multiple data sets of the Pioneer missing and Earth based radar observations to characterize Maxwell Montes are analyzed. Maxwell Montes is a porkchop shaped feature located at the eastern end of Lakshmi Planum. The main massif trends about North 20 deg West for approximately 1000 km and the narrow handle extends several hundred km West South-West WSW from the north end of the main massif, descending down toward Lakshmi Planum. The main massif is rectilinear and approximately 500 km wide. The southern and northern edges of Maxwell Montes coincide with major topographic boundaries defining the edge of Ishtar Terra.

  13. Spike timing precision of neuronal circuits.

    Science.gov (United States)

    Kilinc, Deniz; Demir, Alper

    2018-04-17

    Spike timing is believed to be a key factor in sensory information encoding and computations performed by the neurons and neuronal circuits. However, the considerable noise and variability, arising from the inherently stochastic mechanisms that exist in the neurons and the synapses, degrade spike timing precision. Computational modeling can help decipher the mechanisms utilized by the neuronal circuits in order to regulate timing precision. In this paper, we utilize semi-analytical techniques, which were adapted from previously developed methods for electronic circuits, for the stochastic characterization of neuronal circuits. These techniques, which are orders of magnitude faster than traditional Monte Carlo type simulations, can be used to directly compute the spike timing jitter variance, power spectral densities, correlation functions, and other stochastic characterizations of neuronal circuit operation. We consider three distinct neuronal circuit motifs: Feedback inhibition, synaptic integration, and synaptic coupling. First, we show that both the spike timing precision and the energy efficiency of a spiking neuron are improved with feedback inhibition. We unveil the underlying mechanism through which this is achieved. Then, we demonstrate that a neuron can improve on the timing precision of its synaptic inputs, coming from multiple sources, via synaptic integration: The phase of the output spikes of the integrator neuron has the same variance as that of the sample average of the phases of its inputs. Finally, we reveal that weak synaptic coupling among neurons, in a fully connected network, enables them to behave like a single neuron with a larger membrane area, resulting in an improvement in the timing precision through cooperation.

  14. Adjoint electron Monte Carlo calculations

    International Nuclear Information System (INIS)

    Jordan, T.M.

    1986-01-01

    Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment

  15. Monte Carlo theory and practice

    International Nuclear Information System (INIS)

    James, F.

    1987-01-01

    Historically, the first large-scale calculations to make use of the Monte Carlo method were studies of neutron scattering and absorption, random processes for which it is quite natural to employ random numbers. Such calculations, a subset of Monte Carlo calculations, are known as direct simulation, since the 'hypothetical population' of the narrower definition above corresponds directly to the real population being studied. The Monte Carlo method may be applied wherever it is possible to establish equivalence between the desired result and the expected behaviour of a stochastic system. The problem to be solved may already be of a probabilistic or statistical nature, in which case its Monte Carlo formulation will usually be a straightforward simulation, or it may be of a deterministic or analytic nature, in which case an appropriate Monte Carlo formulation may require some imagination and may appear contrived or artificial. In any case, the suitability of the method chosen will depend on its mathematical properties and not on its superficial resemblance to the problem to be solved. The authors show how Monte Carlo techniques may be compared with other methods of solution of the same physical problem

  16. Perturbations in loop quantum cosmology

    International Nuclear Information System (INIS)

    Nelson, W; Agullo, I; Ashtekar, A

    2014-01-01

    The era of precision cosmology has allowed us to accurately determine many important cosmological parameters, in particular via the CMB. Confronting Loop Quantum Cosmology with these observations provides us with a powerful test of the theory. For this to be possible, we need a detailed understanding of the generation and evolution of inhomogeneous perturbations during the early, quantum gravity phase of the universe. Here, we have described how Loop Quantum Cosmology provides a completion of the inflationary paradigm, that is consistent with the observed power spectra of the CMB

  17. Selection of important Monte Carlo histories

    International Nuclear Information System (INIS)

    Egbert, Stephen D.

    1987-01-01

    The 1986 Dosimetry System (DS86) for Japanese A-bomb survivors uses information describing the behavior of individual radiation particles, simulated by Monte Carlo methods, to calculate the transmission of radiation into structures and, thence, into humans. However, there are practical constraints on the number of such particle 'histories' that may be used. First, the number must be sufficiently high to provide adequate statistical precision fir any calculated quantity of interest. For integral quantities, such as dose or kerma, statistical precision of approximately 5% (standard deviation) is required to ensure that statistical uncertainties are not a major contributor to the overall uncertainty of the transmitted value. For differential quantities, such as scalar fluence spectra, 10 to 15% standard deviation on individual energy groups is adequate. Second, the number of histories cannot be so large as to require an unacceptably large amount of computer time to process the entire survivor data base. Given that there are approx. 30,000 survivors, each having 13 or 14 organs of interest, the number of histories per organ must be constrained to less than several ten's of thousands at the very most. Selection and use of the most important Monte Carlo leakage histories from among all those calculated allows the creation of an efficient house and organ radiation transmission system for use at RERF. While attempts have been made during the adjoint Monte Carlo calculation to bias the histories toward an efficient dose estimate, this effort has been far from satisfactory. Many of the adjoint histories on a typical leakage tape are either starting in an energy group in which there is very little kerma or dose or leaking into an energy group with very little free-field couple with. By knowing the typical free-field fluence and the fluence-to-dose factors with which the leaking histories will be used, one can select histories rom a leakage tape that will contribute to dose

  18. Lectures on quantum mechanics

    International Nuclear Information System (INIS)

    Weinberg, Steven

    2015-01-01

    Quantum mechanics represents the central revolution of modern natural science and reaches in its importance farely beyond physics. Neither chemistry nor biology on the molecular scale would be understandable without it. Modern information technology from the laptop over the mobile telephone and the flat screen until the supercomputer would be unthinkable without quantum-mechanical effects. It desribes the world on the atomic and subatomic scale and is by this the starting point of our modern worldview. The Nobel-prize carrier Steven Weinberg has done ever among others by his theory of the unification of the weak and the electromagnetic interaction one of the most important contributions to this revolution. In this book he reproduces his personal view of quantum mechanics, which captivates by its strictly logic construction, precise linguistic representation, and mathematical clearness and completeness. This book appeals to studyings of natural sciences, especially of physics. Accompanied is the test by exercise problems, which allow the studying to apply immediately the knowledge, but also test their understanding. Because of its precision and clearness ''Lectures on Quantum Mechanics'' by Weinberg is also essentially suited for the self-study.

  19. Constraints on extra dimensions from precision molecular spectroscopy

    NARCIS (Netherlands)

    Salumbides, E.J.; Schellekens, A.N.; Gato-Rivera, B.; Ubachs, W.M.G.

    2015-01-01

    Accurate investigations of quantum-level energies in molecular systems are shown to provide a testing ground to constrain the size of compactified extra dimensions. This is made possible by recent progress in precision metrology with ultrastable lasers on energy levels in neutral molecular hydrogen

  20. Precision determination of the top-quark mass

    International Nuclear Information System (INIS)

    Moch, Sven-Olaf

    2014-08-01

    Precision determinations of the top-quark mass require theory predictions with a well-defined mass parameter in a given renormalization scheme. The top-quark's running mass in the MS scheme can be extracted with good precision from the total cross section at next-to-next-to-leading order in QCD. The Monte Carlo top-quark mass parameter measured from comparison to events with top-quark decay products is not identical with the pole mass. Its translation to the pole mass scheme introduces an additional uncertainty of the order of 1 GeV.

  1. Monte Carlo: in the beginning and some great expectations

    International Nuclear Information System (INIS)

    Metropolis, N.

    1985-01-01

    The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conference was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences

  2. Quantum information processing : science & technology.

    Energy Technology Data Exchange (ETDEWEB)

    Horton, Rebecca; Carroll, Malcolm S.; Tarman, Thomas David

    2010-09-01

    Qubits demonstrated using GaAs double quantum dots (DQD). The qubit basis states are the (1) singlet and (2) triplet stationary states. Long spin decoherence times in silicon spurs translation of GaAs qubit in to silicon. In the near term the goals are: (1) Develop surface gate enhancement mode double quantum dots (MOS & strained-Si/SiGe) to demonstrate few electrons and spin read-out and to examine impurity doped quantum-dots as an alternative architecture; (2) Use mobility, C-V, ESR, quantum dot performance & modeling to feedback and improve upon processing, this includes development of atomic precision fabrication at SNL; (3) Examine integrated electronics approaches to RF-SET; (4) Use combinations of numerical packages for multi-scale simulation of quantum dot systems (NEMO3D, EMT, TCAD, SPICE); and (5) Continue micro-architecture evaluation for different device and transport architectures.

  3. Quantum optics

    Energy Technology Data Exchange (ETDEWEB)

    Drummond, P D [University of Queensland, St. Lucia, QLD (Australia).Physics Department

    1999-07-01

    Full text: Quantum optics in Australia has been an active research field for some years. I shall focus on recent developments in quantum and atom optics. Generally, the field as a whole is becoming more and more diverse, as technological developments drive experiments into new areas, and theorists either attempt to explain the new features, or else develop models for even more exotic ideas. The recent developments include quantum solitons, quantum computing, Bose-Einstein condensation, atom lasers, quantum cryptography, and novel tests of quantum mechanics. The talk will briefly cover current progress and outstanding problems in each of these areas. Copyright (1999) Australian Optical Society.

  4. Precision synchrotron radiation detectors

    International Nuclear Information System (INIS)

    Levi, M.; Rouse, F.; Butler, J.

    1989-03-01

    Precision detectors to measure synchrotron radiation beam positions have been designed and installed as part of beam energy spectrometers at the Stanford Linear Collider (SLC). The distance between pairs of synchrotron radiation beams is measured absolutely to better than 28 /mu/m on a pulse-to-pulse basis. This contributes less than 5 MeV to the error in the measurement of SLC beam energies (approximately 50 GeV). A system of high-resolution video cameras viewing precisely-aligned fiducial wire arrays overlaying phosphorescent screens has achieved this accuracy. Also, detectors of synchrotron radiation using the charge developed by the ejection of Compton-recoil electrons from an array of fine wires are being developed. 4 refs., 5 figs., 1 tab

  5. A passion for precision

    CERN Multimedia

    CERN. Geneva

    2006-01-01

    For more than three decades, the quest for ever higher precision in laser spectroscopy of the simple hydrogen atom has inspired many advances in laser, optical, and spectroscopic techniques, culminating in femtosecond laser optical frequency combs  as perhaps the most precise measuring tools known to man. Applications range from optical atomic clocks and tests of QED and relativity to searches for time variations of fundamental constants. Recent experiments are extending frequency comb techniques into the extreme ultraviolet. Laser frequency combs can also control the electric field of ultrashort light pulses, creating powerful new tools for the emerging field of attosecond science.Organiser(s): L. Alvarez-Gaume / PH-THNote: * Tea & coffee will be served at 16:00.

  6. Quasi-Monte Carlo methods for lattice systems. A first look

    Energy Technology Data Exchange (ETDEWEB)

    Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik

    2013-02-15

    We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  7. Quad precision delay generator

    International Nuclear Information System (INIS)

    Krishnan, Shanti; Gopalakrishnan, K.R.; Marballi, K.R.

    1997-01-01

    A Quad Precision Delay Generator delays a digital edge by a programmed amount of time, varying from nanoseconds to microseconds. The output of this generator has an amplitude of the order of tens of volts and rise time of the order of nanoseconds. This was specifically designed and developed to meet the stringent requirements of the plasma focus experiments. Plasma focus is a laboratory device for producing and studying nuclear fusion reactions in hot deuterium plasma. 3 figs

  8. Quantum entanglement and quantum teleportation

    International Nuclear Information System (INIS)

    Shih, Y.H.

    2001-01-01

    One of the most surprising consequences of quantum mechanics is the entanglement of two or more distance particles. The ''ghost'' interference and the ''ghost'' image experiments demonstrated the astonishing nonlocal behavior of an entangled photon pair. Even though we still have questions in regard to fundamental issues of the entangled quantum systems, quantum entanglement has started to play important roles in quantum information and quantum computation. Quantum teleportation is one of the hot topics. We have demonstrated a quantum teleportation experiment recently. The experimental results proved the working principle of irreversibly teleporting an unknown arbitrary quantum state from one system to another distant system by disassembling into and then later reconstructing from purely classical information and nonclassical EPR correlations. The distinct feature of this experiment is that the complete set of Bell states can be distinguished in the Bell state measurement. Teleportation of a quantum state can thus occur with certainty in principle. (orig.)

  9. Quantum Backaction Evading Measurement of Collective Mechanical Modes.

    Science.gov (United States)

    Ockeloen-Korppi, C F; Damskägg, E; Pirkkalainen, J-M; Clerk, A A; Woolley, M J; Sillanpää, M A

    2016-09-30

    The standard quantum limit constrains the precision of an oscillator position measurement. It arises from a balance between the imprecision and the quantum backaction of the measurement. However, a measurement of only a single quadrature of the oscillator can evade the backaction and be made with arbitrary precision. Here we demonstrate quantum backaction evading measurements of a collective quadrature of two mechanical oscillators, both coupled to a common microwave cavity. The work allows for quantum state tomography of two mechanical oscillators, and provides a foundation for macroscopic mechanical entanglement and force sensing beyond conventional quantum limits.

  10. Monte Carlo Transverse Emittance Study on Cs2Te

    CERN Document Server

    Banfi, F; Galimberti, P G; Giannetti, C; Pagliara, S; Parmigiani, F; Pedersoli, E

    2005-01-01

    A Monte Carlo study of electron transport in Cs2Te films is performed to investigate the transverse emittance epsilon at the cathode surface. We find the photoemitted electron angular distribution and explain the physical mechanism involved in the process, a mechanism hindered by the statistical nature of the Monte Carlo method. The effects of electron-phonon scattering are discussed. The transverse emittance is calculated for different radiation wavelengths and a laser spot size of 1.5*10(-3) m. For a laser radiation at 265 nm we find epsilon = 0.56 mm-mrad. The dependence of epsilon and the quantum yield on the electron affinity Ea is also investigated. The data shows the importance of aging/contamination on the material.

  11. Monte Carlo simulations for heavy ion dosimetry

    Energy Technology Data Exchange (ETDEWEB)

    Geithner, O.

    2006-07-26

    Water-to-air stopping power ratio (s{sub w,air}) calculations for the ionization chamber dosimetry of clinically relevant ion beams with initial energies from 50 to 450 MeV/u have been performed using the Monte Carlo technique. To simulate the transport of a particle in water the computer code SHIELD-HIT v2 was used which is a substantially modified version of its predecessor SHIELD-HIT v1. The code was partially rewritten, replacing formerly used single precision variables with double precision variables. The lowest particle transport specific energy was decreased from 1 MeV/u down to 10 keV/u by modifying the Bethe- Bloch formula, thus widening its range for medical dosimetry applications. Optional MSTAR and ICRU-73 stopping power data were included. The fragmentation model was verified using all available experimental data and some parameters were adjusted. The present code version shows excellent agreement with experimental data. Additional to the calculations of stopping power ratios, s{sub w,air}, the influence of fragments and I-values on s{sub w,air} for carbon ion beams was investigated. The value of s{sub w,air} deviates as much as 2.3% at the Bragg peak from the recommended by TRS-398 constant value of 1.130 for an energy of 50 MeV/u. (orig.)

  12. Quantum robots and quantum computers

    Energy Technology Data Exchange (ETDEWEB)

    Benioff, P.

    1998-07-01

    Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

  13. Quantum computers and quantum computations

    International Nuclear Information System (INIS)

    Valiev, Kamil' A

    2005-01-01

    This review outlines the principles of operation of quantum computers and their elements. The theory of ideal computers that do not interact with the environment and are immune to quantum decohering processes is presented. Decohering processes in quantum computers are investigated. The review considers methods for correcting quantum computing errors arising from the decoherence of the state of the quantum computer, as well as possible methods for the suppression of the decohering processes. A brief enumeration of proposed quantum computer realizations concludes the review. (reviews of topical problems)

  14. Monte Carlo burnup codes acceleration using the correlated sampling method

    International Nuclear Information System (INIS)

    Dieudonne, C.

    2013-01-01

    For several years, Monte Carlo burnup/depletion codes have appeared, which couple Monte Carlo codes to simulate the neutron transport to deterministic methods, which handle the medium depletion due to the neutron flux. Solving Boltzmann and Bateman equations in such a way allows to track fine 3-dimensional effects and to get rid of multi-group hypotheses done by deterministic solvers. The counterpart is the prohibitive calculation time due to the Monte Carlo solver called at each time step. In this document we present an original methodology to avoid the repetitive and time-expensive Monte Carlo simulations, and to replace them by perturbation calculations: indeed the different burnup steps may be seen as perturbations of the isotopic concentration of an initial Monte Carlo simulation. In a first time we will present this method, and provide details on the perturbative technique used, namely the correlated sampling. In a second time we develop a theoretical model to study the features of the correlated sampling method to understand its effects on depletion calculations. In a third time the implementation of this method in the TRIPOLI-4 code will be discussed, as well as the precise calculation scheme used to bring important speed-up of the depletion calculation. We will begin to validate and optimize the perturbed depletion scheme with the calculation of a REP-like fuel cell depletion. Then this technique will be used to calculate the depletion of a REP-like assembly, studied at beginning of its cycle. After having validated the method with a reference calculation we will show that it can speed-up by nearly an order of magnitude standard Monte-Carlo depletion codes. (author) [fr

  15. Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Jaehyung [Department of Mechanical Science and Engineering, 1206 W Green Street, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); Wagner, Lucas K. [Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); Ertekin, Elif, E-mail: ertekin@illinois.edu [Department of Mechanical Science and Engineering, 1206 W Green Street, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); International Institute for Carbon Neutral Energy Research - WPI-I" 2CNER, Kyushu University, 744 Moto-oka, Nishi-ku, Fukuoka 819-0395 (Japan)

    2015-12-14

    The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.

  16. Precision measurements with atom interferometry

    Science.gov (United States)

    Schubert, Christian; Abend, Sven; Schlippert, Dennis; Ertmer, Wolfgang; Rasel, Ernst M.

    2017-04-01

    Interferometry with matter waves enables precise measurements of rotations, accelerations, and differential accelerations [1-5]. This is exploited for determining fundamental constants [2], in fundamental science as e.g. testing the universality of free fall [3], and is applied for gravimetry [4], and gravity gradiometry [2,5]. At the Institut für Quantenoptik in Hannover, different approaches are pursued. A large scale device is designed and currently being set up to investigate the gain in precision for gravimetry, gradiometry, and fundamental tests on large baselines [6]. For field applications, a compact and transportable device is being developed. Its key feature is an atom chip source providing a collimated high flux of atoms which is expected to mitigate systematic uncertainties [7,8]. The atom chip technology and miniaturization benefits from microgravity experiments in the drop tower in Bremen and sounding rocket experiments [8,9] which act as pathfinders for space borne operation [10]. This contribution will report about our recent results. The presented work is supported by the CRC 1227 DQ-mat, the CRC 1128 geo-Q, the RTG 1729, the QUEST-LFS, and by the German Space Agency (DLR) with funds provided by the Federal Ministry of Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under Grant No. DLR 50WM1552-1557. [1] P. Berg et al., Phys. Rev. Lett., 114, 063002, 2015; I. Dutta et al., Phys. Rev. Lett., 116, 183003, 2016. [2] J. B. Fixler et al., Science 315, 74 (2007); G. Rosi et al., Nature 510, 518, 2014. [3] D. Schlippert et al., Phys. Rev. Lett., 112, 203002, 2014. [4] A. Peters et al., Nature 400, 849, 1999; A. Louchet-Chauvet et al., New J. Phys. 13, 065026, 2011; C. Freier et al., J. of Phys.: Conf. Series 723, 012050, 2016. [5] J. M. McGuirk et al., Phys. Rev. A 65, 033608, 2002; P. Asenbaum et al., arXiv:1610.03832. [6] J. Hartwig et al., New J. Phys. 17, 035011, 2015. [7] H. Ahlers et al., Phys. Rev. Lett. 116, 173601

  17. Quantum mystery

    CERN Document Server

    Chanda, Rajat

    1997-01-01

    The book discusses the laws of quantum mechanics, several amazing quantum phenomena and some recent progress in understanding the connection between the quantum and the classical worlds. We show how paradoxes arise and how to resolve them. The significance of Bell's theorem and the remarkable experimental results on particle correlations are described in some detail. Finally, the current status of our understanding of quantum theory is summerised.

  18. Fundamentals of Quantum Mechanics

    Science.gov (United States)

    Tang, C. L.

    2005-06-01

    Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors

  19. Quantum phase transition of the transverse-field quantum Ising model on scale-free networks.

    Science.gov (United States)

    Yi, Hangmo

    2015-01-01

    I investigate the quantum phase transition of the transverse-field quantum Ising model in which nearest neighbors are defined according to the connectivity of scale-free networks. Using a continuous-time quantum Monte Carlo simulation method and the finite-size scaling analysis, I identify the quantum critical point and study its scaling characteristics. For the degree exponent λ=6, I obtain results that are consistent with the mean-field theory. For λ=4.5 and 4, however, the results suggest that the quantum critical point belongs to a non-mean-field universality class. Further simulations indicate that the quantum critical point remains mean-field-like if λ>5, but it continuously deviates from the mean-field theory as λ becomes smaller.

  20. Multilevel sequential Monte Carlo samplers

    KAUST Repository

    Beskos, Alexandros; Jasra, Ajay; Law, Kody; Tempone, Raul; Zhou, Yan

    2016-01-01

    In this article we consider the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods which depend on the step-size level . hL. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretization levels . ∞>h0>h1⋯>hL. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence and a sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. It is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context. That is, relative to exact sampling and Monte Carlo for the distribution at the finest level . hL. The approach is numerically illustrated on a Bayesian inverse problem. © 2016 Elsevier B.V.

  1. Multilevel sequential Monte Carlo samplers

    KAUST Repository

    Beskos, Alexandros

    2016-08-29

    In this article we consider the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods which depend on the step-size level . hL. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretization levels . ∞>h0>h1⋯>hL. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence and a sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. It is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context. That is, relative to exact sampling and Monte Carlo for the distribution at the finest level . hL. The approach is numerically illustrated on a Bayesian inverse problem. © 2016 Elsevier B.V.

  2. Quantum criticality.

    Science.gov (United States)

    Coleman, Piers; Schofield, Andrew J

    2005-01-20

    As we mark the centenary of Albert Einstein's seminal contribution to both quantum mechanics and special relativity, we approach another anniversary--that of Einstein's foundation of the quantum theory of solids. But 100 years on, the same experimental measurement that puzzled Einstein and his contemporaries is forcing us to question our understanding of how quantum matter transforms at ultra-low temperatures.

  3. Quantum Computing

    Indian Academy of Sciences (India)

    In the first part of this article, we had looked at how quantum physics can be harnessed to make the building blocks of a quantum computer. In this concluding part, we look at algorithms which can exploit the power of this computational device, and some practical difficulties in building such a device. Quantum Algorithms.

  4. I, Quantum Robot: Quantum Mind control on a Quantum Computer

    OpenAIRE

    Zizzi, Paola

    2008-01-01

    The logic which describes quantum robots is not orthodox quantum logic, but a deductive calculus which reproduces the quantum tasks (computational processes, and actions) taking into account quantum superposition and quantum entanglement. A way toward the realization of intelligent quantum robots is to adopt a quantum metalanguage to control quantum robots. A physical implementation of a quantum metalanguage might be the use of coherent states in brain signals.

  5. Monte Carlo simulation of a prototype photodetector used in radiotherapy

    CERN Document Server

    Kausch, C; Albers, D; Schmidt, R; Schreiber, B

    2000-01-01

    The imaging performance of prototype electronic portal imaging devices (EPID) has been investigated. Monte Carlo simulations have been applied to calculate the modulation transfer function (MTF( f )), the noise power spectrum (NPS( f )) and the detective quantum efficiency (DQE( f )) for different new type of EPIDs, which consist of a detector combination of metal or polyethylene (PE), a phosphor layer of Gd sub 2 O sub 2 S and a flat array of photodiodes. The simulated results agree well with measurements. Based on simulated results, possible optimization of these devices is discussed.

  6. A Monte Carlo study of radiation trapping effects

    International Nuclear Information System (INIS)

    Wang, J.B.; Williams, J.F.; Carter, C.J.

    1997-01-01

    A Monte Carlo simulation of radiative transfer in an atomic beam is carried out to investigate the effects of radiation trapping on electron-atom collision experiments. The collisionally excited atom is represented by a simple electric dipole, for which the emission intensity distribution is well known. The spatial distribution, frequency and free path of this and the sequential dipoles were determined by a computer random generator according to the probabilities given by quantum theory. By altering the atomic number density at the target site, the pressure dependence of the observed atomic lifetime, the angular intensity distribution and polarisation of the radiation field is studied. 7 refs., 5 figs

  7. Self-learning Monte Carlo with deep neural networks

    Science.gov (United States)

    Shen, Huitao; Liu, Junwei; Fu, Liang

    2018-05-01

    The self-learning Monte Carlo (SLMC) method is a general algorithm to speedup MC simulations. Its efficiency has been demonstrated in various systems by introducing an effective model to propose global moves in the configuration space. In this paper, we show that deep neural networks can be naturally incorporated into SLMC, and without any prior knowledge can learn the original model accurately and efficiently. Demonstrated in quantum impurity models, we reduce the complexity for a local update from O (β2) in Hirsch-Fye algorithm to O (β lnβ ) , which is a significant speedup especially for systems at low temperatures.

  8. Monte Carlo simulation of lattice bosons in three dimensions

    International Nuclear Information System (INIS)

    Blaer, A.; Han, J.

    1992-01-01

    We present an algorithm for calculating the thermodynamic properties of a system of nonrelativistic bosons on a three-dimensional spatial lattice. The method, which maps the three-dimensional quantum system onto a four-dimensional classical system, uses Monte Carlo sampling of configurations in either the canonical or the grand canonical ensemble. Our procedure is applicable to any system of lattice bosons with arbitrary short-range interactions. We test the algorithm by computing the temperature dependence of the energy, the heat capacity, and the condensate fraction of the free Bose gas

  9. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Alfè, Dario [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lilienfeld, O. Anatole von [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439 (United States)

    2015-05-14

    Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

  10. Precision electroweak measurements

    International Nuclear Information System (INIS)

    Demarteau, M.

    1996-11-01

    Recent electroweak precision measurements fro e + e - and p anti p colliders are presented. Some emphasis is placed on the recent developments in the heavy flavor sector. The measurements are compared to predictions from the Standard Model of electroweak interactions. All results are found to be consistent with the Standard Model. The indirect constraint on the top quark mass from all measurements is in excellent agreement with the direct m t measurements. Using the world's electroweak data in conjunction with the current measurement of the top quark mass, the constraints on the Higgs' mass are discussed

  11. Electroweak precision tests

    International Nuclear Information System (INIS)

    Monteil, St.

    2009-12-01

    This document aims at summarizing a dozen of years of the author's research in High Energy Physics, in particular dealing with precision tests of the electroweak theory. Parity violating asymmetries measurements at LEP with the ALEPH detector together with global consistency checks of the Kobayashi-Maskawa paradigm within the CKM-fitter group are gathered in the first part of the document. The second part deals with the unpublished instrumental work about the design, tests, productions and commissioning of the elements of the Pre-Shower detector of the LHCb spectrometer at LHC. Physics perspectives with LHCb are eventually discussed as a conclusion. (author)

  12. Ultra-precision bearings

    CERN Document Server

    Wardle, F

    2015-01-01

    Ultra-precision bearings can achieve extreme accuracy of rotation, making them ideal for use in numerous applications across a variety of fields, including hard disk drives, roundness measuring machines and optical scanners. Ultraprecision Bearings provides a detailed review of the different types of bearing and their properties, as well as an analysis of the factors that influence motion error, stiffness and damping. Following an introduction to basic principles of motion error, each chapter of the book is then devoted to the basic principles and properties of a specific type of bearin

  13. Quantum Logic and Quantum Reconstruction

    OpenAIRE

    Stairs, Allen

    2015-01-01

    Quantum logic understood as a reconstruction program had real successes and genuine limitations. This paper offers a synopsis of both and suggests a way of seeing quantum logic in a larger, still thriving context.

  14. Quantum dynamics of quantum bits

    International Nuclear Information System (INIS)

    Nguyen, Bich Ha

    2011-01-01

    The theory of coherent oscillations of the matrix elements of the density matrix of the two-state system as a quantum bit is presented. Different calculation methods are elaborated in the case of a free quantum bit. Then the most appropriate methods are applied to the study of the density matrices of the quantum bits interacting with a classical pumping radiation field as well as with the quantum electromagnetic field in a single-mode microcavity. The theory of decoherence of a quantum bit in Markovian approximation is presented. The decoherence of a quantum bit interacting with monoenergetic photons in a microcavity is also discussed. The content of the present work can be considered as an introduction to the study of the quantum dynamics of quantum bits. (review)

  15. Monte Carlo simulation of experiments

    International Nuclear Information System (INIS)

    Opat, G.I.

    1977-07-01

    An outline of the technique of computer simulation of particle physics experiments by the Monte Carlo method is presented. Useful special purpose subprograms are listed and described. At each stage the discussion is made concrete by direct reference to the programs SIMUL8 and its variant MONTE-PION, written to assist in the analysis of the radiative decay experiments μ + → e + ν sub(e) antiνγ and π + → e + ν sub(e)γ, respectively. These experiments were based on the use of two large sodium iodide crystals, TINA and MINA, as e and γ detectors. Instructions for the use of SIMUL8 and MONTE-PION are given. (author)

  16. Quantum speed limits in open system dynamics.

    Science.gov (United States)

    del Campo, A; Egusquiza, I L; Plenio, M B; Huelga, S F

    2013-02-01

    Bounds to the speed of evolution of a quantum system are of fundamental interest in quantum metrology, quantum chemical dynamics, and quantum computation. We derive a time-energy uncertainty relation for open quantum systems undergoing a general, completely positive, and trace preserving evolution which provides a bound to the quantum speed limit. When the evolution is of the Lindblad form, the bound is analogous to the Mandelstam-Tamm relation which applies in the unitary case, with the role of the Hamiltonian being played by the adjoint of the generator of the dynamical semigroup. The utility of the new bound is exemplified in different scenarios, ranging from the estimation of the passage time to the determination of precision limits for quantum metrology in the presence of dephasing noise.

  17. Quantum Discord Determines the Interferometric Power of Quantum States

    Science.gov (United States)

    Girolami, Davide; Souza, Alexandre M.; Giovannetti, Vittorio; Tufarelli, Tommaso; Filgueiras, Jefferson G.; Sarthour, Roberto S.; Soares-Pinto, Diogo O.; Oliveira, Ivan S.; Adesso, Gerardo

    2014-05-01

    Quantum metrology exploits quantum mechanical laws to improve the precision in estimating technologically relevant parameters such as phase, frequency, or magnetic fields. Probe states are usually tailored to the particular dynamics whose parameters are being estimated. Here we consider a novel framework where quantum estimation is performed in an interferometric configuration, using bipartite probe states prepared when only the spectrum of the generating Hamiltonian is known. We introduce a figure of merit for the scheme, given by the worst-case precision over all suitable Hamiltonians, and prove that it amounts exactly to a computable measure of discord-type quantum correlations for the input probe. We complement our theoretical results with a metrology experiment, realized in a highly controllable room-temperature nuclear magnetic resonance setup, which provides a proof-of-concept demonstration for the usefulness of discord in sensing applications. Discordant probes are shown to guarantee a nonzero phase sensitivity for all the chosen generating Hamiltonians, while classically correlated probes are unable to accomplish the estimation in a worst-case setting. This work establishes a rigorous and direct operational interpretation for general quantum correlations, shedding light on their potential for quantum technology.

  18. Quantum frames

    Science.gov (United States)

    Brown, Matthew J.

    2014-02-01

    The framework of quantum frames can help unravel some of the interpretive difficulties i the foundation of quantum mechanics. In this paper, I begin by tracing the origins of this concept in Bohr's discussion of quantum theory and his theory of complementarity. Engaging with various interpreters and followers of Bohr, I argue that the correct account of quantum frames must be extended beyond literal space-time reference frames to frames defined by relations between a quantum system and the exosystem or external physical frame, of which measurement contexts are a particularly important example. This approach provides superior solutions to key EPR-type measurement and locality paradoxes.

  19. Quantum Darwinism

    Science.gov (United States)

    Zurek, Wojciech Hubert

    2009-03-01

    Quantum Darwinism describes the proliferation, in the environment, of multiple records of selected states of a quantum system. It explains how the quantum fragility of a state of a single quantum system can lead to the classical robustness of states in their correlated multitude; shows how effective `wave-packet collapse' arises as a result of the proliferation throughout the environment of imprints of the state of the system; and provides a framework for the derivation of Born's rule, which relates the probabilities of detecting states to their amplitudes. Taken together, these three advances mark considerable progress towards settling the quantum measurement problem.

  20. Precision lifetime measurements

    International Nuclear Information System (INIS)

    Tanner, C.E.

    1994-01-01

    Precision measurements of atomic lifetimes provide important information necessary for testing atomic theory. The authors employ resonant laser excitation of a fast atomic beam to measure excited state lifetimes by observing the decay-in-flight of the emitted fluorescence. A similar technique was used by Gaupp, et al., who reported measurements with precisions of less than 0.2%. Their program includes lifetime measurements of the low lying p states in alkali and alkali like systems. Motivation for this work comes from a need to test the atomic many-body-perturbation theory (MBPT) that is necessary for interpretation of parity nonconservation experiments in atomic cesium. The authors have measured the cesium 6p 2 P 1/2 and 6p 2 P 3/2 state lifetimes to be 34.934±0.094 ns and 30.499±0.070 ns respectively. With minor changes to the apparatus, they have extended their measurements to include the lithium 2p 2 P 1/2 and 2p 2 P 3/2 states

  1. Fundamentals of precision medicine

    Science.gov (United States)

    Divaris, Kimon

    2018-01-01

    Imagine a world where clinicians make accurate diagnoses and provide targeted therapies to their patients according to well-defined, biologically-informed disease subtypes, accounting for individual differences in genetic make-up, behaviors, cultures, lifestyles and the environment. This is not as utopic as it may seem. Relatively recent advances in science and technology have led to an explosion of new information on what underlies health and what constitutes disease. These novel insights emanate from studies of the human genome and microbiome, their associated transcriptomes, proteomes and metabolomes, as well as epigenomics and exposomics—such ‘omics data can now be generated at unprecedented depth and scale, and at rapidly decreasing cost. Making sense and integrating these fundamental information domains to transform health care and improve health remains a challenge—an ambitious, laudable and high-yield goal. Precision dentistry is no longer a distant vision; it is becoming part of the rapidly evolving present. Insights from studies of the human genome and microbiome, their associated transcriptomes, proteomes and metabolomes, and epigenomics and exposomics have reached an unprecedented depth and scale. Much more needs to be done, however, for the realization of precision medicine in the oral health domain. PMID:29227115

  2. Precision measurements in supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Johnathan Lee [Stanford Univ., CA (United States)

    1995-05-01

    Supersymmetry is a promising framework in which to explore extensions of the standard model. If candidates for supersymmetric particles are found, precision measurements of their properties will then be of paramount importance. The prospects for such measurements and their implications are the subject of this thesis. If charginos are produced at the LEP II collider, they are likely to be one of the few available supersymmetric signals for many years. The author considers the possibility of determining fundamental supersymmetry parameters in such a scenario. The study is complicated by the dependence of observables on a large number of these parameters. He proposes a straightforward procedure for disentangling these dependences and demonstrate its effectiveness by presenting a number of case studies at representative points in parameter space. In addition to determining the properties of supersymmetric particles, precision measurements may also be used to establish that newly-discovered particles are, in fact, supersymmetric. Supersymmetry predicts quantitative relations among the couplings and masses of superparticles. The author discusses tests of such relations at a future e{sup +}e{sup {minus}} linear collider, using measurements that exploit the availability of polarizable beams. Stringent tests of supersymmetry from chargino production are demonstrated in two representative cases, and fermion and neutralino processes are also discussed.

  3. Precision muon physics

    Science.gov (United States)

    Gorringe, T. P.; Hertzog, D. W.

    2015-09-01

    The muon is playing a unique role in sub-atomic physics. Studies of muon decay both determine the overall strength and establish the chiral structure of weak interactions, as well as setting extraordinary limits on charged-lepton-flavor-violating processes. Measurements of the muon's anomalous magnetic moment offer singular sensitivity to the completeness of the standard model and the predictions of many speculative theories. Spectroscopy of muonium and muonic atoms gives unmatched determinations of fundamental quantities including the magnetic moment ratio μμ /μp, lepton mass ratio mμ /me, and proton charge radius rp. Also, muon capture experiments are exploring elusive features of weak interactions involving nucleons and nuclei. We will review the experimental landscape of contemporary high-precision and high-sensitivity experiments with muons. One focus is the novel methods and ingenious techniques that achieve such precision and sensitivity in recent, present, and planned experiments. Another focus is the uncommonly broad and topical range of questions in atomic, nuclear and particle physics that such experiments explore.

  4. Precision Joining Center

    Science.gov (United States)

    Powell, J. W.; Westphal, D. A.

    1991-08-01

    A workshop to obtain input from industry on the establishment of the Precision Joining Center (PJC) was held on July 10-12, 1991. The PJC is a center for training Joining Technologists in advanced joining techniques and concepts in order to promote the competitiveness of U.S. industry. The center will be established as part of the DOE Defense Programs Technology Commercialization Initiative, and operated by EG&G Rocky Flats in cooperation with the American Welding Society and the Colorado School of Mines Center for Welding and Joining Research. The overall objectives of the workshop were to validate the need for a Joining Technologists to fill the gap between the welding operator and the welding engineer, and to assure that the PJC will train individuals to satisfy that need. The consensus of the workshop participants was that the Joining Technologist is a necessary position in industry, and is currently used, with some variation, by many companies. It was agreed that the PJC core curriculum, as presented, would produce a Joining Technologist of value to industries that use precision joining techniques. The advantage of the PJC would be to train the Joining Technologist much more quickly and more completely. The proposed emphasis of the PJC curriculum on equipment intensive and hands-on training was judged to be essential.

  5. Precision and Accuracy in PDV and VISAR

    Energy Technology Data Exchange (ETDEWEB)

    Ambrose, W. P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-08-22

    This is a technical report discussing our current level of understanding of a wide and varying distribution of uncertainties in velocity results from Photonic Doppler Velocimetry in its application to gas gun experiments. Using propagation of errors methods with statistical averaging of photon number fluctuation in the detected photocurrent and subsequent addition of electronic recording noise, we learn that the velocity uncertainty in VISAR can be written in closed form. For PDV, the non-linear frequency transform and peak fitting methods employed make propagation of errors estimates notoriously more difficult to write down in closed form expect in the limit of constant velocity and low time resolution (large analysis-window width). An alternative method of error propagation in PDV is to use Monte Carlo methods with a simulation of the time domain signal based on results from the spectral domain. A key problem for Monte Carlo estimation for an experiment is a correct estimate of that portion of the time-domain noise associated with the peak-fitting region-of-interesting in the spectral domain. Using short-time Fourier transformation spectral analysis and working with the phase dependent real and imaginary parts allows removal of amplitude-noise cross terms that invariably show up when working with correlation-based methods or FFT power spectra. Estimation of the noise associated with a given spectral region of interest is then possible. At this level of progress, we learn that Monte Carlo trials with random recording noise and initial (uncontrolled) phase yields velocity uncertainties that are not as large as those observed. In a search for additional noise sources, a speckleinterference modulation contribution with off axis rays was investigated, and was found to add a velocity variation beyond that from the recording noise (due to random interference between off axis rays), but in our experiments the speckle modulation precision was not as important as the

  6. Extent of multiparticle quantum nonlocality

    International Nuclear Information System (INIS)

    Jones, Nick S.; Linden, Noah; Massar, Serge

    2005-01-01

    It is well known that entangled quantum states are nonlocal: the corrrelations between local measurements carried out on these states cannot be reproduced by local hidden variable models. Svetlichny, followed by others, showed that multipartite quantum states are more nonlocal than bipartite ones in the sense that even some nonlocal classical models with (super-luminal) communication between some of the parties cannot reproduce the quantum correlations. Here we study in detail the kinds of nonlocality present in quantum states. More precisely, we enquire what kinds of classical communication patterns cannot reproduce quantum correlations. By studying the extremal points of the space of all multiparty probability distributions, in which all parties can make one of a pair of measurements each with two possible outcomes, we find a necessary condition for classical nonlocal models to reproduce the statistics of all quantum states. This condition extends and generalizes work of Svetlichny and others in which it was showed that a particular class of classical nonlocal models, the 'separable' models, cannot reproduce the statistics of all multiparticle quantum states. Our condition shows that the nonlocality present in some entangled multiparticle quantum states is much stronger than previously thought. We also study the sufficiency of our condition

  7. Closed-shell variational quantum Monte Carlo simulation for the ...

    African Journals Online (AJOL)

    Nigeria Journal of Pure and Applied Physics. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 6, No 1 (2015) >. Log in or Register to get access to full text downloads.

  8. Quantum Monte Carlo programming for atoms, molecules, clusters, and solids

    CERN Document Server

    Schattke, Wolfgang

    2013-01-01

    In one source, this textbook provides quick and comprehensive access to quantitative calculations in materials science. The authors address both newcomers as well as researchers who would like to become familiar with QMC in order to apply to their research. As such, they cover the basic theory required for applying the method, and describe how to transfer this knowledge into calculation. The book includes a series of problems of increasing difficulty with associated stand-alone programs which will be available for free download.

  9. closed-shell variational quantum monte carlo simulation for the ...

    African Journals Online (AJOL)

    Vincent

    1Department of Physics & Energy Studies, Achievers University, P.M.B. 1030 Owo, Ondo State, Nigeria. 2Department ..... simulation as it helps to reduce fluctuations and the cost of ... molecule from experiment is considerably low compared to.

  10. Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

    Czech Academy of Sciences Publication Activity Database

    Dubecký, M.; Jurečka, P.; Derian, R.; Hobza, Pavel; Otyepka, M.; Mitas, L.

    2013-01-01

    Roč. 9, č. 10 (2013), s. 4287-4292 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/30.0004; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/20.0058 Institutional support: RVO:61388963 Keywords : Gaussian-basis sets * wave-functions * electronic-structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  11. Strategije drevesnega preiskovanja Monte Carlo

    OpenAIRE

    VODOPIVEC, TOM

    2018-01-01

    Po preboju pri igri go so metode drevesnega preiskovanja Monte Carlo (ang. Monte Carlo tree search – MCTS) sprožile bliskovit napredek agentov za igranje iger: raziskovalna skupnost je od takrat razvila veliko variant in izboljšav algoritma MCTS ter s tem zagotovila napredek umetne inteligence ne samo pri igrah, ampak tudi v številnih drugih domenah. Čeprav metode MCTS združujejo splošnost naključnega vzorčenja z natančnostjo drevesnega preiskovanja, imajo lahko v praksi težave s počasno konv...

  12. Quantum information. Teleporation - cryptography - quantum computer

    International Nuclear Information System (INIS)

    Breuer, Reinhard

    2010-01-01

    The following topics are dealt with: Reality in the test house, quantum teleportation, 100 years of quantum theory, the reality of quanta, interactionless quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view into the future of quantum optics. (HSI)

  13. Quantum symmetry in quantum theory

    International Nuclear Information System (INIS)

    Schomerus, V.

    1993-02-01

    Symmetry concepts have always been of great importance for physical problems like explicit calculations, classification or model building. More recently, new 'quantum symmetries' ((quasi) quantum groups) attracted much interest in quantum theory. It is shown that all these quantum symmetries permit a conventional formulation as symmetry in quantum mechanics. Symmetry transformations can act on the Hilbert space H of physical states such that the ground state is invariant and field operators transform covariantly. Models show that one must allow for 'truncation' in the tensor product of representations of a quantum symmetry. This means that the dimension of the tensor product of two representations of dimension σ 1 and σ 2 may be strictly smaller than σ 1 σ 2 . Consistency of the transformation law of field operators local braid relations leads us to expect, that (weak) quasi quantum groups are the most general symmetries in local quantum theory. The elements of the R-matrix which appears in these local braid relations turn out to be operators on H in general. It will be explained in detail how examples of field algebras with weak quasi quantum group symmetry can be obtained. Given a set of observable field with a finite number of superselection sectors, a quantum symmetry together with a complete set of covariant field operators which obey local braid relations are constructed. A covariant transformation law for adjoint fields is not automatic but will follow when the existence of an appropriate antipode is assumed. At the example of the chiral critical Ising model, non-uniqueness of the quantum symmetry will be demonstrated. Generalized quantum symmetries yield examples of gauge symmetries in non-commutative geometry. Quasi-quantum planes are introduced as the simplest examples of quasi-associative differential geometry. (Weak) quasi quantum groups can act on them by generalized derivations much as quantum groups do in non-commutative (differential-) geometry

  14. Mesh-based weight window approach for Monte Carlo simulation

    International Nuclear Information System (INIS)

    Liu, L.; Gardner, R.P.

    1997-01-01

    The Monte Carlo method has been increasingly used to solve particle transport problems. Statistical fluctuation from random sampling is the major limiting factor of its application. To obtain the desired precision, variance reduction techniques are indispensable for most practical problems. Among various variance reduction techniques, the weight window method proves to be one of the most general, powerful, and robust. The method is implemented in the current MCNP code. An importance map is estimated during a regular Monte Carlo run, and then the map is used in the subsequent run for splitting and Russian roulette games. The major drawback of this weight window method is lack of user-friendliness. It normally requires that users divide the large geometric cells into smaller ones by introducing additional surfaces to ensure an acceptable spatial resolution of the importance map. In this paper, we present a new weight window approach to overcome this drawback

  15. Comment on "Modified quantum-speed-limit bounds for open quantum dynamics in quantum channels"

    Science.gov (United States)

    Mirkin, Nicolás; Toscano, Fabricio; Wisniacki, Diego A.

    2018-04-01

    In a recent paper [Phys. Rev. A 95, 052118 (2017), 10.1103/PhysRevA.95.052118], the authors claim that our criticism, in Phys. Rev. A 94, 052125 (2016), 10.1103/PhysRevA.94.052125, to some quantum speed limit bounds for open quantum dynamics that appeared recently in literature are invalid. According to the authors, the problem with our analysis would be generated by an artifact of the finite-precision numerical calculations. We analytically show here that it is not possible to have any inconsistency associated with the numerical precision of calculations. Therefore, our criticism of the quantum speed limit bounds continues to be valid.

  16. Precision Medicine in Cancer Treatment

    Science.gov (United States)

    Precision medicine helps doctors select cancer treatments that are most likely to help patients based on a genetic understanding of their disease. Learn about the promise of precision medicine and the role it plays in cancer treatment.

  17. Testing Quantum Gravity Induced Nonlocality via Optomechanical Quantum Oscillators.

    Science.gov (United States)

    Belenchia, Alessio; Benincasa, Dionigi M T; Liberati, Stefano; Marin, Francesco; Marino, Francesco; Ortolan, Antonello

    2016-04-22

    Several quantum gravity scenarios lead to physics below the Planck scale characterized by nonlocal, Lorentz invariant equations of motion. We show that such nonlocal effective field theories lead to a modified Schrödinger evolution in the nonrelativistic limit. In particular, the nonlocal evolution of optomechanical quantum oscillators is characterized by a spontaneous periodic squeezing that cannot be generated by environmental effects. We discuss constraints on the nonlocality obtained by past experiments, and show how future experiments (already under construction) will either see such effects or otherwise cast severe bounds on the nonlocality scale (well beyond the current limits set by the Large Hadron Collider). This paves the way for table top, high precision experiments on massive quantum objects as a promising new avenue for testing some quantum gravity phenomenology.

  18. Topological quantum numbers in nonrelativistic physics

    CERN Document Server

    Thouless, David James

    1998-01-01

    Topological quantum numbers are distinguished from quantum numbers based on symmetry because they are insensitive to the imperfections of the systems in which they are observed. They have become very important in precision measurements in recent years, and provide the best measurements of voltage and electrical resistance. This book describes the theory of such quantum numbers, starting with Dirac's argument for the quantization of electric charge, and continuing with discussions on the helium superfluids, flux quantization and the Josephson effect in superconductors, the quantum Hall effect,

  19. Fermion-induced quantum critical points.

    Science.gov (United States)

    Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong

    2017-08-22

    A unified theory of quantum critical points beyond the conventional Landau-Ginzburg-Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau-Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such type of Landau-forbidden quantum critical points are induced by gapless fermions, we call them fermion-induced quantum critical points. We further introduce a microscopic model of SU(N) fermions on the honeycomb lattice featuring a transition between Dirac semimetals and Kekule valence bond solids. Remarkably, our large-scale sign-problem-free Majorana quantum Monte Carlo simulations show convincing evidences of a fermion-induced quantum critical points for N = 2, 3, 4, 5 and 6, consistent with the renormalization group analysis. We finally discuss possible experimental realizations of the fermion-induced quantum critical points in graphene and graphene-like materials.Quantum phase transitions are governed by Landau-Ginzburg theory and the exceptions are rare. Here, Li et al. propose a type of Landau-forbidden quantum critical points induced by gapless fermions in two-dimensional Dirac semimetals.

  20. Is Monte Carlo embarrassingly parallel?

    Energy Technology Data Exchange (ETDEWEB)

    Hoogenboom, J. E. [Delft Univ. of Technology, Mekelweg 15, 2629 JB Delft (Netherlands); Delft Nuclear Consultancy, IJsselzoom 2, 2902 LB Capelle aan den IJssel (Netherlands)

    2012-07-01

    Monte Carlo is often stated as being embarrassingly parallel. However, running a Monte Carlo calculation, especially a reactor criticality calculation, in parallel using tens of processors shows a serious limitation in speedup and the execution time may even increase beyond a certain number of processors. In this paper the main causes of the loss of efficiency when using many processors are analyzed using a simple Monte Carlo program for criticality. The basic mechanism for parallel execution is MPI. One of the bottlenecks turn out to be the rendez-vous points in the parallel calculation used for synchronization and exchange of data between processors. This happens at least at the end of each cycle for fission source generation in order to collect the full fission source distribution for the next cycle and to estimate the effective multiplication factor, which is not only part of the requested results, but also input to the next cycle for population control. Basic improvements to overcome this limitation are suggested and tested. Also other time losses in the parallel calculation are identified. Moreover, the threading mechanism, which allows the parallel execution of tasks based on shared memory using OpenMP, is analyzed in detail. Recommendations are given to get the maximum efficiency out of a parallel Monte Carlo calculation. (authors)