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)

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.

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

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.

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.

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.

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.

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.

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

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.

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.

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

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.

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)

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.

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

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.

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

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

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

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

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.)

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

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.

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

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

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.

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.

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.

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.

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)

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.

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

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

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.

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.

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.

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)

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).

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.

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.

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

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

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

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.

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.).

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.

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

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.)

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.)

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.

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.

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.

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.

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.

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

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

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

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

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.

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.

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.

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.

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.

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

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

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

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

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.

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

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

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

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.)

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

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 .

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

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)

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.

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.

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.

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.

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.

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

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.)

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.

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.

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

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

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.

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

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.

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.

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.

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

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)

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)

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.

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.

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

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)

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.

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)

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.

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)

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.

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

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

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).

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.

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).

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.

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.

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.

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.

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

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

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 ...

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.

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.)

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.)

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.

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

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

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.

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.

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.

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.

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)

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.

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.

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.

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.

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

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

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.

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.

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.

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)

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)

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

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.

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...

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.

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

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.

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.

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.

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.

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.

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.

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)

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)

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.

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.)

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

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

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.)

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.

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

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.

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}.

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

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

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.

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.

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.

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.

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

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.

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

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.

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.

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)

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.

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

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.)

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

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...

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.

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.

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.

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

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.

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.

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.

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.)

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.

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 $q_c\\simeq 1$.

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

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.

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).

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)

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.

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

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

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)

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

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.

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

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.

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.

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.

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.

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

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

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.

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.

Quantum-enhanced reinforcement learning for finite-episode games with discrete state spaces

Science.gov (United States)

Neukart, Florian; Von Dollen, David; Seidel, Christian; Compostella, Gabriele

2017-12-01

Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems, have been subject to multiple analyses in research, with the aim of characterizing the technology's usefulness for optimization and sampling tasks. Here, we present a way to partially embed both Monte Carlo policy iteration for finding an optimal policy on random observations, as well as how to embed n sub-optimal state-value functions for approximating an improved state-value function given a policy for finite horizon games with discrete state spaces on a D-Wave 2000Q quantum processing unit (QPU). We explain how both problems can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that quantum-enhanced Monte Carlo policy evaluation allows for finding equivalent or better state-value functions for a given policy with the same number episodes compared to a purely classical Monte Carlo algorithm. Additionally, we describe a quantum-classical policy learning algorithm. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical policy evaluation algorithm.

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%.

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.

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

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.

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.

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.

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.

Strictly contractive quantum channels and physically realizable quantum computers

International Nuclear Information System (INIS)

Raginsky, Maxim

2002-01-01

We study the robustness of quantum computers under the influence of errors modeled by strictly contractive channels. A channel T is defined to be strictly contractive if, for any pair of density operators ρ, σ in its domain, parallel Tρ-Tσ parallel 1 ≤k parallel ρ-σ parallel 1 for some 0≤k 1 denotes the trace norm). In other words, strictly contractive channels render the states of the computer less distinguishable in the sense of quantum detection theory. Starting from the premise that all experimental procedures can be carried out with finite precision, we argue that there exists a physically meaningful connection between strictly contractive channels and errors in physically realizable quantum computers. We show that, in the absence of error correction, sensitivity of quantum memories and computers to strictly contractive errors grows exponentially with storage time and computation time, respectively, and depends only on the constant k and the measurement precision. We prove that strict contractivity rules out the possibility of perfect error correction, and give an argument that approximate error correction, which covers previous work on fault-tolerant quantum computation as a special case, is possible

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.

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.

A first look at quasi-Monte Carlo for lattice field theory problems

International Nuclear Information System (INIS)

Jansen, K; Nube, A; Leovey, H; Griewank, A; Mueller-Preussker, M

2013-01-01

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

A first look at Quasi-Monte Carlo for lattice field theory problems

Energy Technology Data Exchange (ETDEWEB)

Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; 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

2012-11-15

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{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 to 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.

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.)

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

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.

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.)

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.)

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.

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.

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.

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

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.

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.

Multi-objective optimization in quantum parameter estimation

Science.gov (United States)

Gong, BeiLi; Cui, Wei

2018-04-01

We investigate quantum parameter estimation based on linear and Kerr-type nonlinear controls in an open quantum system, and consider the dissipation rate as an unknown parameter. We show that while the precision of parameter estimation is improved, it usually introduces a significant deformation to the system state. Moreover, we propose a multi-objective model to optimize the two conflicting objectives: (1) maximizing the Fisher information, improving the parameter estimation precision, and (2) minimizing the deformation of the system state, which maintains its fidelity. Finally, simulations of a simplified ɛ-constrained model demonstrate the feasibility of the Hamiltonian control in improving the precision of the quantum parameter estimation.

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)

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.

Quantum-enhanced sensing from hyperentanglement

Science.gov (United States)

Walborn, S. P.; Pimentel, A. H.; Davidovich, L.; de Matos Filho, R. L.

2018-01-01

Hyperentanglement—simultaneous entanglement between multiple degrees of freedom of two or more systems—has been used to enhance quantum information tasks such as quantum communication and photonic quantum computing. Here we show that hyperentanglement can lead to increased quantum advantage in metrology, with contributions from the entanglement in each degree of freedom, allowing for Heisenberg scaling in the precision of parameter estimation. Our experiment employs photon pairs entangled in polarization and spatial degrees of freedom to estimate a small tilt angle of a mirror. Precision limits beyond shot noise are saturated through a simple binary measurement of the polarization state. The dynamics considered here have broad applicability, implying that similar strategies based on hyperentanglement can offer improvement in a wide variety of physical scenarios and metrological tasks.

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.

Quantum dynamics in transverse-field Ising models from classical networks

Directory of Open Access Journals (Sweden)

Markus Schmitt, Markus Heyl

2018-02-01

Full Text Available The efficient representation of quantum many-body states with classical resources is a key challenge in quantum many-body theory. In this work we analytically construct classical networks for the description of the quantum dynamics in transverse-field Ising models that can be solved efficiently using Monte Carlo techniques. Our perturbative construction encodes time-evolved quantum states of spin-1/2 systems in a network of classical spins with local couplings and can be directly generalized to other spin systems and higher spins. Using this construction we compute the transient dynamics in one, two, and three dimensions including local observables, entanglement production, and Loschmidt amplitudes using Monte Carlo algorithms and demonstrate the accuracy of this approach by comparisons to exact results. We include a mapping to equivalent artificial neural networks, which were recently introduced to provide a universal structure for classical network wave functions.

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.

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.

Quantum metrology in open systems: dissipative Cramér-Rao bound.

Science.gov (United States)

Alipour, S; Mehboudi, M; Rezakhani, A T

2014-03-28

Estimation of parameters is a pivotal task throughout science and technology. The quantum Cramér-Rao bound provides a fundamental limit of precision allowed to be achieved under quantum theory. For closed quantum systems, it has been shown how the estimation precision depends on the underlying dynamics. Here, we propose a general formulation for metrology scenarios in open quantum systems, aiming to relate the precision more directly to properties of the underlying dynamics. This feature may be employed to enhance an estimation precision, e.g., by quantum control techniques. Specifically, we derive a Cramér-Rao bound for a fairly large class of open system dynamics, which is governed by a (time-dependent) dynamical semigroup map. We illustrate the utility of this scenario through three examples.

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 ...

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.

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

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

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

Cold molecules: Progress in quantum engineering of chemistry and quantum matter

Science.gov (United States)

Bohn, John L.; Rey, Ana Maria; Ye, Jun

2017-09-01

Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been more challenging to implement owing to the complexity of molecular structures, has now opened the door to the longstanding goal of precisely controlling molecular internal and external degrees of freedom and the resulting interaction processes. This line of research can leverage fundamental insights into how molecules interact and evolve to enable the control of reaction chemistry and the design and realization of a range of advanced quantum materials.

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

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 ...

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.

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).

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

Some aspects of Trim-algorithm modernization for Monte-Carlo method

International Nuclear Information System (INIS)

Dovnar, S.V.; Grigor'ev, V.V.; Kamyshan, M.A.; Leont'ev, A.V.; Yanusko, S.V.

2001-01-01

Some aspects of Trim-algorithm modernization in Monte-Carlo method are discussed. This modification permits to raise the universality of program work with various potentials of ion-atom interactions and to improve the calculation precision for scattering angle θ c

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

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.

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.

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

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)

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...

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)

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.

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)

Achieving Optimal Quantum Acceleration of Frequency Estimation Using Adaptive Coherent Control.

Science.gov (United States)

Naghiloo, M; Jordan, A N; Murch, K W

2017-11-03

Precision measurements of frequency are critical to accurate time keeping and are fundamentally limited by quantum measurement uncertainties. While for time-independent quantum Hamiltonians the uncertainty of any parameter scales at best as 1/T, where T is the duration of the experiment, recent theoretical works have predicted that explicitly time-dependent Hamiltonians can yield a 1/T^{2} scaling of the uncertainty for an oscillation frequency. This quantum acceleration in precision requires coherent control, which is generally adaptive. We experimentally realize this quantum improvement in frequency sensitivity with superconducting circuits, using a single transmon qubit. With optimal control pulses, the theoretically ideal frequency precision scaling is reached for times shorter than the decoherence time. This result demonstrates a fundamental quantum advantage for frequency estimation.

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

High-precision multiband spectroscopy of ultracold fermions in a nonseparable optical lattice

Science.gov (United States)

Fläschner, Nick; Tarnowski, Matthias; Rem, Benno S.; Vogel, Dominik; Sengstock, Klaus; Weitenberg, Christof

2018-05-01

Spectroscopic tools are fundamental for the understanding of complex quantum systems. Here, we demonstrate high-precision multiband spectroscopy in a graphenelike lattice using ultracold fermionic atoms. From the measured band structure, we characterize the underlying lattice potential with a relative error of 1.2 ×10-3 . Such a precise characterization of complex lattice potentials is an important step towards precision measurements of quantum many-body systems. Furthermore, we explain the excitation strengths into different bands with a model and experimentally study their dependency on the symmetry of the perturbation operator. This insight suggests the excitation strengths as a suitable observable for interaction effects on the eigenstates.

Non-periodic pseudo-random numbers used in Monte Carlo calculations

Science.gov (United States)

Barberis, Gaston E.

2007-09-01

The generation of pseudo-random numbers is one of the interesting problems in Monte Carlo simulations, mostly because the common computer generators produce periodic numbers. We used simple pseudo-random numbers generated with the simplest chaotic system, the logistic map, with excellent results. The numbers generated in this way are non-periodic, which we demonstrated for 1013 numbers, and they are obtained in a deterministic way, which allows to repeat systematically any calculation. The Monte Carlo calculations are the ideal field to apply these numbers, and we did it for simple and more elaborated cases. Chemistry and Information Technology use this kind of simulations, and the application of this numbers to quantum Monte Carlo and cryptography is immediate. I present here the techniques to calculate, analyze and use these pseudo-random numbers, show that they lack periodicity up to 1013 numbers and that they are not correlated.

Non-periodic pseudo-random numbers used in Monte Carlo calculations

International Nuclear Information System (INIS)

Barberis, Gaston E.

2007-01-01

The generation of pseudo-random numbers is one of the interesting problems in Monte Carlo simulations, mostly because the common computer generators produce periodic numbers. We used simple pseudo-random numbers generated with the simplest chaotic system, the logistic map, with excellent results. The numbers generated in this way are non-periodic, which we demonstrated for 10 13 numbers, and they are obtained in a deterministic way, which allows to repeat systematically any calculation. The Monte Carlo calculations are the ideal field to apply these numbers, and we did it for simple and more elaborated cases. Chemistry and Information Technology use this kind of simulations, and the application of this numbers to quantum Monte Carlo and cryptography is immediate. I present here the techniques to calculate, analyze and use these pseudo-random numbers, show that they lack periodicity up to 10 13 numbers and that they are not correlated

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

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

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 ...

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.

High precision efficiency calibration of a HPGe detector

International Nuclear Information System (INIS)

Nica, N.; Hardy, J.C.; Iacob, V.E.; Helmer, R.G.

2003-01-01

Many experiments involving measurements of γ rays require a very precise efficiency calibration. Since γ-ray detection and identification also requires good energy resolution, the most commonly used detectors are of the coaxial HPGe type. We have calibrated our 70% HPGe to ∼ 0.2% precision, motivated by the measurement of precise branching ratios (BR) in superallowed 0 + → 0 + β decays. These BRs are essential ingredients in extracting ft-values needed to test the Standard Model via the unitarity of the Cabibbo-Kobayashi-Maskawa matrix, a test that it currently fails by more than two standard deviations. To achieve the required high precision in our efficiency calibration, we measured 17 radioactive sources at a source-detector distance of 15 cm. Some of these were commercial 'standard' sources but we achieved the highest relative precision with 'home-made' sources selected because they have simple decay schemes with negligible side feeding, thus providing exactly matched γ-ray intensities. These latter sources were produced by us at Texas A and M by n-activation or by nuclear reactions. Another critical source among the 17 was a 60 Co source produced by Physikalisch-Technische Bundesanstalt, Braunschweig, Germany: its absolute activity was quoted to better than 0.06%. We used it to establish our absolute efficiency, while all the other sources were used to determine relative efficiencies, extending our calibration over a large energy range (40-3500 keV). Efficiencies were also determined with Monte Carlo calculations performed with the CYLTRAN code. The physical parameters of the Ge crystal were independently determined and only two (unmeasurable) dead-layers were adjusted, within physically reasonable limits, to achieve precise absolute agreement with our measured efficiencies. The combination of measured efficiencies at more than 60 individual energies and Monte Carlo calculations to interpolate between them allows us to quote the efficiency of our

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.

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.

Ferritin-Templated Quantum-Dots for Quantum Logic Gates

Science.gov (United States)

Choi, Sang H.; Kim, Jae-Woo; Chu, Sang-Hyon; Park, Yeonjoon; King, Glen C.; Lillehei, Peter T.; Kim, Seon-Jeong; Elliott, James R.

2005-01-01

Quantum logic gates (QLGs) or other logic systems are based on quantum-dots (QD) with a stringent requirement of size uniformity. The QD are widely known building units for QLGs. The size control of QD is a critical issue in quantum-dot fabrication. The work presented here offers a new method to develop quantum-dots using a bio-template, called ferritin, that ensures QD production in uniform size of nano-scale proportion. The bio-template for uniform yield of QD is based on a ferritin protein that allows reconstitution of core material through the reduction and chelation processes. One of the biggest challenges for developing QLG is the requirement of ordered and uniform size of QD for arrays on a substrate with nanometer precision. The QD development by bio-template includes the electrochemical/chemical reconsitution of ferritins with different core materials, such as iron, cobalt, manganese, platinum, and nickel. The other bio-template method used in our laboratory is dendrimers, precisely defined chemical structures. With ferritin-templated QD, we fabricated the heptagonshaped patterned array via direct nano manipulation of the ferritin molecules with a tip of atomic force microscope (AFM). We also designed various nanofabrication methods of QD arrays using a wide range manipulation techniques. The precise control of the ferritin-templated QD for a patterned arrangement are offered by various methods, such as a site-specific immobilization of thiolated ferritins through local oxidation using the AFM tip, ferritin arrays induced by gold nanoparticle manipulation, thiolated ferritin positioning by shaving method, etc. In the signal measurements, the current-voltage curve is obtained by measuring the current through the ferritin, between the tip and the substrate for potential sweeping or at constant potential. The measured resistance near zero bias was 1.8 teraohm for single holoferritin and 5.7 teraohm for single apoferritin, respectively.

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)

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.

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.

Height control of self-assembled quantum dots by strain engineering during capping

NARCIS (Netherlands)

Grossi, D.; Smereka, P.; Keizer, J.G.; Ulloa, J.M.; Koenraad, P.M.

2014-01-01

Strain engineering during the capping of III-V quantum dots has been explored as a means to control the height of strained self-assembled quantum dots. Results of Kinetic Monte Carlo simulations are confronted with cross-sectional Scanning Tunnel Microscopy (STM) measurements performed on InAs

Quantum and classical ripples in graphene

Science.gov (United States)

Hašík, Juraj; Tosatti, Erio; MartoÅák, Roman

2018-04-01

Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical graphene at large scales yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T -dependent and one quantum about 2° wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials, such as MoS2, bilayer graphene, boron nitride, etc.

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.

Computer simulation of mixed classical-quantum systems

International Nuclear Information System (INIS)

Kalia, R.K.; Vashishta, P.

1988-11-01

We briefly review three important methods that are currently used in the simulation of mixed systems. Two of these techniques, path integral Monte Carlo or molecular dynamics and dynamical simulated annealing, have the limitation that they can only describe the structural properties in the ground state. The third so-called quantum molecular dynamics (QMD) method can provide not only the static properties but also the real-time dynamics of a quantum particle at finite temperatures. 10 refs

Solving QCD evolution equations in rapidity space with Markovian Monte Carlo

CERN Document Server

Golec-Biernat, K; Placzek, W; Skrzypek, M

2009-01-01

This work covers methodology of solving QCD evolution equation of the parton distribution using Markovian Monte Carlo (MMC) algorithms in a class of models ranging from DGLAP to CCFM. One of the purposes of the above MMCs is to test the other more sophisticated Monte Carlo programs, the so-called Constrained Monte Carlo (CMC) programs, which will be used as a building block in the parton shower MC. This is why the mapping of the evolution variables (eikonal variable and evolution time) into four-momenta is also defined and tested. The evolution time is identified with the rapidity variable of the emitted parton. The presented MMCs are tested independently, with ~0.1% precision, against the non-MC program APCheb especially devised for this purpose.

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)

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.

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.

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.

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

Autonomous Quantum Error Correction with Application to Quantum Metrology

Science.gov (United States)

Reiter, Florentin; Sorensen, Anders S.; Zoller, Peter; Muschik, Christine A.

2017-04-01

We present a quantum error correction scheme that stabilizes a qubit by coupling it to an engineered environment which protects it against spin- or phase flips. Our scheme uses always-on couplings that run continuously in time and operates in a fully autonomous fashion without the need to perform measurements or feedback operations on the system. The correction of errors takes place entirely at the microscopic level through a build-in feedback mechanism. Our dissipative error correction scheme can be implemented in a system of trapped ions and can be used for improving high precision sensing. We show that the enhanced coherence time that results from the coupling to the engineered environment translates into a significantly enhanced precision for measuring weak fields. In a broader context, this work constitutes a stepping stone towards the paradigm of self-correcting quantum information processing.

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.)

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

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.))

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.))

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.

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...

High-precision efficiency calibration of a high-purity co-axial germanium detector

Energy Technology Data Exchange (ETDEWEB)

Blank, B., E-mail: blank@cenbg.in2p3.fr [Centre d' Etudes Nucléaires de Bordeaux Gradignan, UMR 5797, CNRS/IN2P3, Université de Bordeaux, Chemin du Solarium, BP 120, 33175 Gradignan Cedex (France); Souin, J.; Ascher, P.; Audirac, L.; Canchel, G.; Gerbaux, M.; Grévy, S.; Giovinazzo, J.; Guérin, H.; Nieto, T. Kurtukian; Matea, I. [Centre d' Etudes Nucléaires de Bordeaux Gradignan, UMR 5797, CNRS/IN2P3, Université de Bordeaux, Chemin du Solarium, BP 120, 33175 Gradignan Cedex (France); Bouzomita, H.; Delahaye, P.; Grinyer, G.F.; Thomas, J.C. [Grand Accélérateur National d' Ions Lourds, CEA/DSM, CNRS/IN2P3, Bvd Henri Becquerel, BP 55027, F-14076 CAEN Cedex 5 (France)

2015-03-11

A high-purity co-axial germanium detector has been calibrated in efficiency to a precision of about 0.15% over a wide energy range. High-precision scans of the detector crystal and γ-ray source measurements have been compared to Monte-Carlo simulations to adjust the dimensions of a detector model. For this purpose, standard calibration sources and short-lived online sources have been used. The resulting efficiency calibration reaches the precision needed e.g. for branching ratio measurements of super-allowed β decays for tests of the weak-interaction standard model.

Evaluation of tomographic-image based geometries with PENELOPE Monte Carlo

International Nuclear Information System (INIS)

Kakoi, A.A.Y.; Galina, A.C.; Nicolucci, P.

2009-01-01

The Monte Carlo method can be used to evaluate treatment planning systems or for the determination of dose distributions in radiotherapy planning due to its accuracy and precision. In Monte Carlo simulation packages typically used in radiotherapy, however, a realistic representation of the geometry of the patient can not be used, which compromises the accuracy of the results. In this work, an algorithm for the description of geometries based on CT images of patients, developed to be used with Monte Carlo simulation package PENELOPE, is tested by simulating the dose distribution produced by a photon beam of 10 MV. The geometry simulated was based on CT images of a planning of prostate cancer. The volumes of interest in the treatment were adequately represented in the simulation geometry, allowing the algorithm to be used in verification of doses in radiotherapy treatments. (author)

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

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.

Magnetocaloric effect in quantum spin-s chains

Directory of Open Access Journals (Sweden)

A. Honecker

2009-01-01

Full Text Available We compute the entropy of antiferromagnetic quantum spin-s chains in an external magnetic field using exact diagonalization and Quantum Monte Carlo simulations. The magnetocaloric effect, i. e., temperature variations during adiabatic field changes, can be derived from the isentropes. First, we focus on the example of the spin-s=1 chain and show that one can cool by closing the Haldane gap with a magnetic field. We then move to quantum spin-s chains and demonstrate linear scaling with s close to the saturation field. In passing, we propose a new method to compute many low-lying excited states using the Lanczos recursion.

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)

Molecular hydrodynamic approach to dynamical correlations in quantum liquids

International Nuclear Information System (INIS)

Rabani, Eran; Reichman, David R.

2002-01-01

A quantum molecular hydrodynamic formalism is developed for the study of dynamics in quantum liquids. The method combines exact static input, generated by path-integral Monte Carlo, and an approximate form of the quantum memory function for the solution of the exact quantum generalized Langevin equation under consideration. This methodology is applied to the study of the spectrum of density fluctuations in liquid para-H 2 . Using a physically motivated approximation for the memory function, semiquantitative agreement is obtained for S(k,ω) in comparison to the recent experiments of Bermejo et al. [Phys. Rev. Lett. 84, 5359 (2000)]. Improvement of the methodology and future applications are discussed

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.

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)

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.

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.

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.

Towards room temperature solid state quantum devices at the edge of quantum chaos for long-living quantum states

International Nuclear Information System (INIS)

Prati, Enrico

2015-01-01

Long living coherent quantum states have been observed in biological systems up to room temperature. Light harvesting in chromophoresis realized by excitonic systems living at the edge of quantum chaos, where energy level distribution becomes semi-Poissonian. On the other hand, artificial materials suffer the loss of coherence of quantum states in quantum information processing, but semiconductor materials are known to exhibit quantum chaotic conditions, so the exploitation of similar conditions are to be considered. The advancements of nanofabrication, together with the control of implantation of individual atoms at nanometric precision, may open the experimental study of such special regime at the edge of the phase transitions for the electronic systems obtained by implanting impurity atoms in a silicon transistor. Here I review the recent advancements made in the field of theoretical description of the light harvesting in biological system in its connection with phase transitions at the few atoms scale and how it would be possible to achieve transition point to quantum chaotic regime. Such mechanism may thus preserve quantum coherent states at room temperature in solid state devices, to be exploited for quantum information processing as well as dissipation-free quantum electronics. (paper)

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

Initial Assessment of Parallelization of Monte Carlo Calculation using Graphics Processing Units

International Nuclear Information System (INIS)

Choi, Sung Hoon; Joo, Han Gyu

2009-01-01

Monte Carlo (MC) simulation is an effective tool for calculating neutron transports in complex geometry. However, because Monte Carlo simulates each neutron behavior one by one, it takes a very long computing time if enough neutrons are used for high precision of calculation. Accordingly, methods that reduce the computing time are required. In a Monte Carlo code, parallel calculation is well-suited since it simulates the behavior of each neutron independently and thus parallel computation is natural. The parallelization of the Monte Carlo codes, however, was done using multi CPUs. By the global demand for high quality 3D graphics, the Graphics Processing Unit (GPU) has developed into a highly parallel, multi-core processor. This parallel processing capability of GPUs can be available to engineering computing once a suitable interface is provided. Recently, NVIDIA introduced CUDATM, a general purpose parallel computing architecture. CUDA is a software environment that allows developers to manage GPU using C/C++ or other languages. In this work, a GPU-based Monte Carlo is developed and the initial assessment of it parallel performance is investigated

Quantum Dynamics in Biological Systems

Science.gov (United States)

Shim, Sangwoo

In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

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.

New sampling method in continuous energy Monte Carlo calculation for pebble bed reactors

International Nuclear Information System (INIS)

Murata, Isao; Takahashi, Akito; Mori, Takamasa; Nakagawa, Masayuki.

1997-01-01

A pebble bed reactor generally has double heterogeneity consisting of two kinds of spherical fuel element. In the core, there exist many fuel balls piled up randomly in a high packing fraction. And each fuel ball contains a lot of small fuel particles which are also distributed randomly. In this study, to realize precise neutron transport calculation of such reactors with the continuous energy Monte Carlo method, a new sampling method has been developed. The new method has been implemented in the general purpose Monte Carlo code MCNP to develop a modified version MCNP-BALL. This method was validated by calculating inventory of spherical fuel elements arranged successively by sampling during transport calculation and also by performing criticality calculations in ordered packing models. From the results, it was confirmed that the inventory of spherical fuel elements could be reproduced using MCNP-BALL within a sufficient accuracy of 0.2%. And the comparison of criticality calculations in ordered packing models between MCNP-BALL and the reference method shows excellent agreement in neutron spectrum as well as multiplication factor. MCNP-BALL enables us to analyze pebble bed type cores such as PROTEUS precisely with the continuous energy Monte Carlo method. (author)

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.

Dynamical Response near Quantum Critical Points.

Science.gov (United States)

Lucas, Andrew; Gazit, Snir; Podolsky, Daniel; Witczak-Krempa, William

2017-02-03

We study high-frequency response functions, notably the optical conductivity, in the vicinity of quantum critical points (QCPs) by allowing for both detuning from the critical coupling and finite temperature. We consider general dimensions and dynamical exponents. This leads to a unified understanding of sum rules. In systems with emergent Lorentz invariance, powerful methods from quantum field theory allow us to fix the high-frequency response in terms of universal coefficients. We test our predictions analytically in the large-N O(N) model and using the gauge-gravity duality and numerically via quantum Monte Carlo simulations on a lattice model hosting the interacting superfluid-insulator QCP. In superfluid phases, interacting Goldstone bosons qualitatively change the high-frequency optical conductivity and the corresponding sum rule.

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.

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

Causal quantum theory and the collapse locality loophole

International Nuclear Information System (INIS)

Kent, Adrian

2005-01-01

Causal quantum theory is an umbrella term for ordinary quantum theory modified by two hypotheses: state vector reduction is a well-defined process, and strict local causality applies. The first of these holds in some versions of Copenhagen quantum theory and need not necessarily imply practically testable deviations from ordinary quantum theory. The second implies that measurement events which are spacelike separated have no nonlocal correlations. To test this prediction, which sharply differs from standard quantum theory, requires a precise definition of state vector reduction. Formally speaking, any precise version of causal quantum theory defines a local hidden variable theory. However, causal quantum theory is most naturally seen as a variant of standard quantum theory. For that reason it seems a more serious rival to standard quantum theory than local hidden variable models relying on the locality or detector efficiency loopholes. Some plausible versions of causal quantum theory are not refuted by any Bell experiments to date, nor is it evident that they are inconsistent with other experiments. They evade refutation via a neglected loophole in Bell experiments--the collapse locality loophole--which exists because of the possible time lag between a particle entering a measurement device and a collapse taking place. Fairly definitive tests of causal versus standard quantum theory could be made by observing entangled particles separated by ≅0.1 light seconds

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,

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...

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

Quantum simulations of small electron-hole complexes

International Nuclear Information System (INIS)

Lee, M.A.; Kalia, R.K.; Vashishta, P.D.

1984-09-01

The Green's Function Monte Carlo method is applied to the calculation of the binding energies of electron-hole complexes in semiconductors. The quantum simulation method allows the unambiguous determination of the ground state energy and the effects of band anisotropy on the binding energy. 22 refs., 1 fig

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.

Order-disorder transition in nanoscopic semiconductor quantum rings

NARCIS (Netherlands)

Borrmann, P.; Harting, J.D.R.

2001-01-01

Using the path integral Monte Carlo technique we show that semiconductor quantum rings with up to six electrons exhibit a temperature, ring diameter, and particle number dependent transition between spin ordered and disordered Wigner crystals. Because of the small number of particles the transition

Head simulation of linear accelerators and spectra considerations using EGS4 Monte Carlo code in a PC

Energy Technology Data Exchange (ETDEWEB)

Malatara, G; Kappas, K [Medical Physics Department, Faculty of Medicine, University of Patras, 265 00 Patras (Greece); Sphiris, N [Ethnodata S.A., Athens (Greece)

1994-12-31

In this work, a Monte Carlo EGS4 code was used to simulate radiation transport through linear accelerators to produce and score energy spectra and angular distributions of 6, 12, 15 and 25 MeV bremsstrahlung photons exiting from different accelerator treatment heads. The energy spectra was used as input for a convolution method program to calculate the tissue-maximum ratio in water. 100.000 histories are recorded in the scoring plane for each simulation. The validity of the Monte Carlo simulation and the precision to the calculated spectra have been verified experimentally and were in good agreement. We believe that the accurate simulation of the different components of the linear accelerator head is very important for the precision of the results. The results of the Monte Carlo and the Convolution Method can be compared with experimental data for verification and they are powerful and practical tools to generate accurate spectra and dosimetric data. (authors). 10 refs,5 figs, 2 tabs.

Head simulation of linear accelerators and spectra considerations using EGS4 Monte Carlo code in a PC

International Nuclear Information System (INIS)

Malatara, G.; Kappas, K.; Sphiris, N.

1994-01-01

In this work, a Monte Carlo EGS4 code was used to simulate radiation transport through linear accelerators to produce and score energy spectra and angular distributions of 6, 12, 15 and 25 MeV bremsstrahlung photons exiting from different accelerator treatment heads. The energy spectra was used as input for a convolution method program to calculate the tissue-maximum ratio in water. 100.000 histories are recorded in the scoring plane for each simulation. The validity of the Monte Carlo simulation and the precision to the calculated spectra have been verified experimentally and were in good agreement. We believe that the accurate simulation of the different components of the linear accelerator head is very important for the precision of the results. The results of the Monte Carlo and the Convolution Method can be compared with experimental data for verification and they are powerful and practical tools to generate accurate spectra and dosimetric data. (authors)

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

Probing loop quantum gravity with evaporating black holes.

Science.gov (United States)

Barrau, A; Cailleteau, T; Cao, X; Diaz-Polo, J; Grain, J

2011-12-16

This Letter aims at showing that the observation of evaporating black holes should allow the usual Hawking behavior to be distinguished from loop quantum gravity (LQG) expectations. We present a full Monte Carlo simulation of the evaporation in LQG and statistical tests that discriminate between competing models. We conclude that contrarily to what was commonly thought, the discreteness of the area in LQG leads to characteristic features that qualify evaporating black holes as objects that could reveal quantum gravity footprints. © 2011 American Physical Society

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

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.

Fault-tolerant linear optical quantum computing with small-amplitude coherent States.

Science.gov (United States)

Lund, A P; Ralph, T C; Haselgrove, H L

2008-01-25

Quantum computing using two coherent states as a qubit basis is a proposed alternative architecture with lower overheads but has been questioned as a practical way of performing quantum computing due to the fragility of diagonal states with large coherent amplitudes. We show that using error correction only small amplitudes (alpha>1.2) are required for fault-tolerant quantum computing. We study fault tolerance under the effects of small amplitudes and loss using a Monte Carlo simulation. The first encoding level resources are orders of magnitude lower than the best single photon scheme.

The specific bias in dynamic Monte Carlo simulations of nuclear reactors

International Nuclear Information System (INIS)

Yamamoto, T.; Endo, H.; Ishizu, T.; Tatewaki, I.

2013-01-01

During the development of Monte-Carlo-based dynamic code system, we have encountered two major Monte-Carlo-specific problems. One is the break down due to 'false super-criticality' which is caused by an accidentally large eigenvalue due to statistical error in spite of the fact that the reactor is actually not critical. The other problem, which is the main topic in this paper, is that the statistical error in power level using the reactivity calculated with Monte Carlo code is not symmetric about its mean but always positively biased. This signifies that the bias is accumulated as the calculation proceeds and consequently results in an over-estimation of the final power level. It should be noted that the bias will not be eliminated by refining the time step as long as the variance is not zero. A preliminary investigation on this matter using the one-group-precursor point kinetic equations was made and it was concluded that the bias in power level is approximately proportional to the product of variance in Monte Carlo calculation and elapsed time. This conclusion was verified with some numerical experiments. This outcome is important in quantifying the required precision of the Monte-Carlo-based reactivity calculations. (authors)

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.

Classical and quantum simulations of many-body systems

International Nuclear Information System (INIS)

Murg, Valentin

2008-01-01

This thesis is devoted to recent developments in the fields of classical and quantum simulations of many-body systems. We describe new classical algorithms that overcome problems apparent in conventional renormalization group and Monte Carlo methods. These algorithms make possible the detailed study of finite temperature properties of 2-D classical and 1-D quantum systems, the investigation of ground states of 2-D frustrated or fermionic systems and the analysis of time evolutions of 2-D quantum systems. Furthermore, we propose new ''analog'' quantum simulators that are able to realize interesting models such as a Tonks-Girardeau gas or a frustrated spin-1/2 XY model on a trigonal lattice. These quantum simulators make use of optical lattices and trapped ions and are technically feasible. In fact, the Tonks-Girardeau gas has been realized experimentally and we provide a detailed comparison between the experimental data and the theoretical predictions. (orig.)

Silicon Quantum Dots with Counted Antimony Donor Implants

Energy Technology Data Exchange (ETDEWEB)

Singh, Meenakshi [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Pacheco, Jose L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Perry, Daniel Lee [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Garratt, E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Ten Eyck, Gregory A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Wendt, Joel R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Manginell, Ronald P. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Luhman, Dwight [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Bielejec, Edward S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Lilly, Michael [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies; Carroll, Malcolm S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies

2015-10-01

Deterministic control over the location and number of donors is crucial to donor spin quantum bits (qubits) in semiconductor based quantum computing. A focused ion beam is used to implant close to quantum dots. Ion detectors are integrated next to the quantum dots to sense the implants. The numbers of ions implanted can be counted to a precision of a single ion. Regular coulomb blockade is observed from the quantum dots. Charge offsets indicative of donor ionization, are observed in devices with counted implants.

Criticality assessment for prismatic high temperature reactors by fuel stochastic Monte Carlo modeling

Energy Technology Data Exchange (ETDEWEB)

Zakova, Jitka [Department of Nuclear and Reactor Physics, Royal Institute of Technology, KTH, Roslagstullsbacken 21, S-10691 Stockholm (Sweden)], E-mail: jitka.zakova@neutron.kth.se; Talamo, Alberto [Nuclear Engineering Division, Argonne National Laboratory, ANL, 9700 South Cass Avenue, Argonne, IL 60439 (United States)], E-mail: alby@anl.gov

2008-05-15

Modeling of prismatic high temperature reactors requires a high precision description due to the triple heterogeneity of the core and also to the random distribution of fuel particles inside the fuel pins. On the latter issue, even with the most advanced Monte Carlo techniques, some approximation often arises while assessing the criticality level: first, a regular lattice of TRISO particles inside the fuel pins and, second, the cutting of TRISO particles by the fuel boundaries. We utilized two of the most accurate Monte Codes: MONK and MCNP, which are both used for licensing nuclear power plants in United Kingdom and in the USA, respectively, to evaluate the influence of the two previous approximations on estimating the criticality level of the Gas Turbine Modular Helium Reactor. The two codes exactly shared the same geometry and nuclear data library, ENDF/B, and only modeled different lattices of TRISO particles inside the fuel pins. More precisely, we investigated the difference between a regular lattice that cuts TRISO particles and a random lattice that axially repeats a region containing over 3000 non-cut particles. We have found that both Monte Carlo codes provide similar excesses of reactivity, provided that they share the same approximations.

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

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

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

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.

A strategy for quantum algorithm design assisted by machine learning

Science.gov (United States)

Bang, Jeongho; Ryu, Junghee; Yoo, Seokwon; Pawłowski, Marcin; Lee, Jinhyoung

2014-07-01

We propose a method for quantum algorithm design assisted by machine learning. The method uses a quantum-classical hybrid simulator, where a ‘quantum student’ is being taught by a ‘classical teacher’. In other words, in our method, the learning system is supposed to evolve into a quantum algorithm for a given problem, assisted by a classical main-feedback system. Our method is applicable for designing quantum oracle-based algorithms. We chose, as a case study, an oracle decision problem, called a Deutsch-Jozsa problem. We showed by using Monte Carlo simulations that our simulator can faithfully learn a quantum algorithm for solving the problem for a given oracle. Remarkably, the learning time is proportional to the square root of the total number of parameters, rather than showing the exponential dependence found in the classical machine learning-based method.

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.

Many-body optimization using an ab initio monte carlo method.

Science.gov (United States)

Haubein, Ned C; McMillan, Scott A; Broadbelt, Linda J

2003-01-01

Advances in computing power have made it possible to study solvated molecules using ab initio quantum chemistry. Inclusion of discrete solvent molecules is required to determine geometric information about solute/solvent clusters. Monte Carlo methods are well suited to finding minima in many-body systems, and ab initio methods are applicable to the widest range of systems. A first principles Monte Carlo (FPMC) method was developed to find minima in many-body systems, and emphasis was placed on implementing moves that increase the likelihood of finding minimum energy structures. Partial optimization and molecular interchange moves aid in finding minima and overcome the incomplete sampling that is unavoidable when using ab initio methods. FPMC was validated by studying the boron trifluoride-water system, and then the method was used to examine the methyl carbenium ion in water to demonstrate its application to solvation problems.

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.

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.

High-precision x-ray spectroscopy of highly charged ions with microcalorimeters

International Nuclear Information System (INIS)

Kraft-Bermuth, S; Andrianov, V; Bleile, A; Echler, A; Egelhof, P; Grabitz, P; Ilieva, S; Kiselev, O; Meier, J; Kilbourne, C; McCammon, D

2013-01-01

The precise determination of the energy of the Lyman α1 and α2 lines in hydrogen-like heavy ions provides a sensitive test of quantum electrodynamics in very strong Coulomb fields. To improve the experimental precision, the new detector concept of microcalorimeters is now exploited for such measurements. Such detectors consist of compensated-doped silicon thermistors and Pb or Sn absorbers to obtain high quantum efficiency in the energy range of 40–70 keV, where the Doppler-shifted Lyman lines are located. For the first time, a microcalorimeter was applied in an experiment to precisely determine the transition energy of the Lyman lines of lead ions at the experimental storage ring at GSI. The energy of the Ly α1 line E(Ly-α1, 207 Pb 81+ ) = (77937 ± 12 stat ± 25 syst ) eV agrees within error bars with theoretical predictions. To improve the experimental precision, a new detector array with more pixels and better energy resolution was equipped and successfully applied in an experiment to determine the Lyman-α lines of gold ions 197 Au 78+ . (paper)

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

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.

Graphene and the universality of the quantum Hall effect

DEFF Research Database (Denmark)

Tzalenchuk, A.; Janssen, T. J.B.M.; Kazakova, O.

2013-01-01

The quantum Hall effect allows the standard for resistance to be defined in terms of the elementary charge and Planck's constant alone. The effect comprises the quantization of the Hall resistance in two-dimensional electron systems in rational fractions of RK=h/e2=25812.8074434(84) Ω (Mohr P. J....... the unconventional quantum Hall effect and then present in detail the route, which led to the most precise quantum Hall resistance universality test ever performed.......The quantum Hall effect allows the standard for resistance to be defined in terms of the elementary charge and Planck's constant alone. The effect comprises the quantization of the Hall resistance in two-dimensional electron systems in rational fractions of RK=h/e2=25812.8074434(84) Ω (Mohr P. J....... et al., Rev. Mod. Phys., 84 (2012) 1527), the resistance quantum. Despite 30 years of research into the quantum Hall effect, the level of precision necessary for metrology, a few parts per billion, has been achieved only in silicon and III-V heterostructure devices. In this lecture we show...

Correlation effects in superconducting quantum dot systems

Science.gov (United States)

Pokorný, Vladislav; Žonda, Martin

2018-05-01

We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.

Computer simulations of 3d Lorentzian quantum gravity

NARCIS (Netherlands)

Ambjørn, J.; Jurkiewicz, J.; Loll, R.

2000-01-01

We investigate the phase diagram of non-perturbative three-dimensional Lorentzian quantum gravity with the help of Monte Carlo simulations. The system has a first-order phase transition at a critical value kc 0 of the bare inverse gravitational coupling constant k0. For k0 > kc0 the system

Spectroscopy of annular drums and quantum rings: Perturbative and nonperturbative results

International Nuclear Information System (INIS)

Alvarado, Carlos; Amore, Paolo

2011-01-01

We obtain systematic approximations to the states (energies and wave functions) of quantum rings (annular drums) of arbitrary shape by conformally mapping the annular domain to a simply connected domain. Extending the general results of Amore [J. Math. Phys. 51, 052105 (2010)], we obtain an analytical formula for the spectrum of quantum ring of arbitrary shape: for the cases of a circular annulus and of an asymmetric annulus considered here this formula is remarkably simple and precise. We also obtain precise variational bounds for the ground state of different quantum rings. Finally, we extend the conformal collocation method of Amore [J. Math. Phys. 51, 052105 (2010); J. Phys. A 41, 265206 (2008)] to the class of problems considered here and calculate precise numerical solutions for a large number of states (≅2000).

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.

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.

Spin networks, quantum automata and link invariants

International Nuclear Information System (INIS)

Garnerone, Silvano; Marzuoli, Annalisa; Rasetti, Mario

2006-01-01

The spin network simulator model represents a bridge between (generalized) circuit schemes for standard quantum computation and approaches based on notions from Topological Quantum Field Theories (TQFT). More precisely, when working with purely discrete unitary gates, the simulator is naturally modelled as families of quantum automata which in turn represent discrete versions of topological quantum computation models. Such a quantum combinatorial scheme, which essentially encodes SU(2) Racah-Wigner algebra and its braided counterpart, is particularly suitable to address problems in topology and group theory and we discuss here a finite states-quantum automaton able to accept the language of braid group in view of applications to the problem of estimating link polynomials in Chern-Simons field theory

Classical and quantum simulations of many-body systems

Energy Technology Data Exchange (ETDEWEB)

Murg, Valentin

2008-04-07

This thesis is devoted to recent developments in the fields of classical and quantum simulations of many-body systems. We describe new classical algorithms that overcome problems apparent in conventional renormalization group and Monte Carlo methods. These algorithms make possible the detailed study of finite temperature properties of 2-D classical and 1-D quantum systems, the investigation of ground states of 2-D frustrated or fermionic systems and the analysis of time evolutions of 2-D quantum systems. Furthermore, we propose new 'analog' quantum simulators that are able to realize interesting models such as a Tonks-Girardeau gas or a frustrated spin-1/2 XY model on a trigonal lattice. These quantum simulators make use of optical lattices and trapped ions and are technically feasible. In fact, the Tonks-Girardeau gas has been realized experimentally and we provide a detailed comparison between the experimental data and the theoretical predictions. (orig.)

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.

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.

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

Precision measurements of Standard Model parameters and Review of Drell-Yan and vector boson plus jets measurements with the ATLAS detector

International Nuclear Information System (INIS)

Calace, Noemi

2016-01-01

The inclusive productions of the W and the on- or off-shell Z/γ* bosons are standard candles at hadron colliders, while the productions of light and heavy-flavour jets in association with a W or a Z boson are important processes to study quantum-chromodynamics (QCD) in multi-scale environments. The measurements of their production cross-sections integrated and differential in several variables have been measured at 7 and 8 TeV centre-of-mass energies and are compared to high-order QCD calculations and Monte Carlo simulations. These measurements have an impact on our knowledge of the parton densities of the proton, and test soft resummation effects and hard emissions for small and large momentum transfers and in multi-scale processes. Precision measurements of fundamental Standard Model parameters in Drell-Yan final states are also performed to describe the angular distributions of the decay lepton. Run-1 studies carried out by the ATLAS Collaboration are re-viewed and first LHC Run-2 results are included

Kinetic Monte Carlo modeling of the efficiency roll-off in a multilayer white organic light-emitting device

NARCIS (Netherlands)

Mesta, M.; van Eersel, H.; Coehoorn, R.; Bobbert, P.A.

2016-01-01

Triplet-triplet annihilation (TTA) and triplet-polaron quenching (TPQ) in organic light-emitting devices (OLEDs) lead to a roll-off of the internal quantum efficiency (IQE) with increasing current density J. We employ a kinetic Monte Carlo modeling study to analyze the measured IQE and color balance

Experimental demonstration of selective quantum process tomography on an NMR quantum information processor

Science.gov (United States)

Gaikwad, Akshay; Rehal, Diksha; Singh, Amandeep; Arvind, Dorai, Kavita

2018-02-01

We present the NMR implementation of a scheme for selective and efficient quantum process tomography without ancilla. We generalize this scheme such that it can be implemented efficiently using only a set of measurements involving product operators. The method allows us to estimate any element of the quantum process matrix to a desired precision, provided a set of quantum states can be prepared efficiently. Our modified technique requires fewer experimental resources as compared to the standard implementation of selective and efficient quantum process tomography, as it exploits the special nature of NMR measurements to allow us to compute specific elements of the process matrix by a restrictive set of subsystem measurements. To demonstrate the efficacy of our scheme, we experimentally tomograph the processes corresponding to "no operation," a controlled-NOT (CNOT), and a controlled-Hadamard gate on a two-qubit NMR quantum information processor, with high fidelities.

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.

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.

Radiative corrections and Monte Carlo generators for physics at flavor factories

Directory of Open Access Journals (Sweden)

Montagna Guido

2016-01-01

Full Text Available I review the state of the art of precision calculations and related Monte Carlo generators used in physics at flavor factories. The review describes the tools relevant for the measurement of the hadron production cross section (via radiative return, energy scan and in γγ scattering, luminosity monitoring, searches for new physics and physics of the τ lepton.

Decoherence effect on quantum-memory-assisted entropic uncertainty relations

Science.gov (United States)

Ming, Fei; Wang, Dong; Huang, Ai-Jun; Sun, Wen-Yang; Ye, Liu

2018-01-01

Uncertainty principle significantly provides a bound to predict precision of measurement with regard to any two incompatible observables, and thereby plays a nontrivial role in quantum precision measurement. In this work, we observe the dynamical features of the quantum-memory-assisted entropic uncertainty relations (EUR) for a pair of incompatible measurements in an open system characterized by local generalized amplitude damping (GAD) noises. Herein, we derive the dynamical evolution of the entropic uncertainty with respect to the measurement affecting by the canonical GAD noises when particle A is initially entangled with quantum memory B. Specifically, we examine the dynamics of EUR in the frame of three realistic scenarios: one case is that particle A is affected by environmental noise (GAD) while particle B as quantum memory is free from any noises, another case is that particle B is affected by the external noise while particle A is not, and the last case is that both of the particles suffer from the noises. By analytical methods, it turns out that the uncertainty is not full dependent of quantum correlation evolution of the composite system consisting of A and B, but the minimal conditional entropy of the measured subsystem. Furthermore, we present a possible physical interpretation for the behavior of the uncertainty evolution by means of the mixedness of the observed system; we argue that the uncertainty might be dramatically correlated with the systematic mixedness. Furthermore, we put forward a simple and effective strategy to reduce the measuring uncertainty of interest upon quantum partially collapsed measurement. Therefore, our explorations might offer an insight into the dynamics of the entropic uncertainty relation in a realistic system, and be of importance to quantum precision measurement during quantum information processing.

Ab initio quantum-enhanced optical phase estimation using real-time feedback control

DEFF Research Database (Denmark)

Berni, Adriano; Gehring, Tobias; Nielsen, Bo Melholt

2015-01-01

of a quantum-enhanced and fully deterministic ab initio phase estimation protocol based on real-time feedback control. Using robust squeezed states of light combined with a real-time Bayesian adaptive estimation algorithm, we demonstrate deterministic phase estimation with a precision beyond the quantum shot...... noise limit. The demonstrated protocol opens up new opportunities for quantum microscopy, quantum metrology and quantum information processing....

The application of Regge calculus to quantum gravity and quantum field theory in a curved background

International Nuclear Information System (INIS)

Warner, N.P.

1982-01-01

The application of Regge calculus to quantum gravity and quantum field theory in a curved background is discussed. A discrete form of exterior differential calculus is developed, and this is used to obtain Laplacians for p-forms on the Regge manifold. To assess the accuracy of these approximations, the eigenvalues of the discrete Laplacians were calculated for the regular tesselations of S 2 and S 3 . The results indicate that the methods obtained in this paper may be used in curved space-times with an accuracy comparing with that obtained in lattice gauge theories on a flat background. It also becomes evident that Regge calculus provides particularly suitable lattices for Monte-Carlo techniques. (author)

A strategy for quantum algorithm design assisted by machine learning

International Nuclear Information System (INIS)

Bang, Jeongho; Lee, Jinhyoung; Ryu, Junghee; Yoo, Seokwon; Pawłowski, Marcin

2014-01-01

We propose a method for quantum algorithm design assisted by machine learning. The method uses a quantum–classical hybrid simulator, where a ‘quantum student’ is being taught by a ‘classical teacher’. In other words, in our method, the learning system is supposed to evolve into a quantum algorithm for a given problem, assisted by a classical main-feedback system. Our method is applicable for designing quantum oracle-based algorithms. We chose, as a case study, an oracle decision problem, called a Deutsch–Jozsa problem. We showed by using Monte Carlo simulations that our simulator can faithfully learn a quantum algorithm for solving the problem for a given oracle. Remarkably, the learning time is proportional to the square root of the total number of parameters, rather than showing the exponential dependence found in the classical machine learning-based method. (paper)

Multidimensional quantum entanglement with large-scale integrated optics

DEFF Research Database (Denmark)

Wang, Jianwei; Paesani, Stefano; Ding, Yunhong

2018-01-01

-dimensional entanglement. A programmable bipartite entangled system is realized with dimension up to 15 × 15 on a large-scale silicon-photonics quantum circuit. The device integrates more than 550 photonic components on a single chip, including 16 identical photon-pair sources. We verify the high precision, generality......The ability to control multidimensional quantum systems is key for the investigation of fundamental science and for the development of advanced quantum technologies. We demonstrate a multidimensional integrated quantum photonic platform able to generate, control and analyze high...

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

Modernizing quantum annealing using local searches

International Nuclear Information System (INIS)

Chancellor, Nicholas

2017-01-01

I describe how real quantum annealers may be used to perform local (in state space) searches around specified states, rather than the global searches traditionally implemented in the quantum annealing algorithm (QAA). Such protocols will have numerous advantages over simple quantum annealing. By using such searches the effect of problem mis-specification can be reduced, as only energy differences between the searched states will be relevant. The QAA is an analogue of simulated annealing, a classical numerical technique which has now been superseded. Hence, I explore two strategies to use an annealer in a way which takes advantage of modern classical optimization algorithms. Specifically, I show how sequential calls to quantum annealers can be used to construct analogues of population annealing and parallel tempering which use quantum searches as subroutines. The techniques given here can be applied not only to optimization, but also to sampling. I examine the feasibility of these protocols on real devices and note that implementing such protocols should require minimal if any change to the current design of the flux qubit-based annealers by D-Wave Systems Inc. I further provide proof-of-principle numerical experiments based on quantum Monte Carlo that demonstrate simple examples of the discussed techniques. (paper)

Fundamental limits of repeaterless quantum communications

Science.gov (United States)

Pirandola, Stefano; Laurenza, Riccardo; Ottaviani, Carlo; Banchi, Leonardo

2017-01-01

Quantum communications promises reliable transmission of quantum information, efficient distribution of entanglement and generation of completely secure keys. For all these tasks, we need to determine the optimal point-to-point rates that are achievable by two remote parties at the ends of a quantum channel, without restrictions on their local operations and classical communication, which can be unlimited and two-way. These two-way assisted capacities represent the ultimate rates that are reachable without quantum repeaters. Here, by constructing an upper bound based on the relative entropy of entanglement and devising a dimension-independent technique dubbed ‘teleportation stretching', we establish these capacities for many fundamental channels, namely bosonic lossy channels, quantum-limited amplifiers, dephasing and erasure channels in arbitrary dimension. In particular, we exactly determine the fundamental rate-loss tradeoff affecting any protocol of quantum key distribution. Our findings set the limits of point-to-point quantum communications and provide precise and general benchmarks for quantum repeaters. PMID:28443624

Quantum two- and three-person duels

International Nuclear Information System (INIS)

Flitney, Adrian P; Abbott, Derek

2004-01-01

In game theory, a popular model of a struggle for survival among three competing agents is a truel, or three-person generalization of a duel. Adopting the ideas recently developed in quantum game theory, we present a quantum scheme for the problems of duels and truels. In the classical case, the outcome is sensitive to the precise rules under which the truel is performed and can be counterintuitive. These aspects carry over into our quantum scheme, but interference amongst the players' strategies can arise, leading to game equilibria different from the classical case

Thermodynamic Bounds on Precision in Ballistic Multiterminal Transport

Science.gov (United States)

Brandner, Kay; Hanazato, Taro; Saito, Keiji

2018-03-01

For classical ballistic transport in a multiterminal geometry, we derive a universal trade-off relation between total dissipation and the precision, at which particles are extracted from individual reservoirs. Remarkably, this bound becomes significantly weaker in the presence of a magnetic field breaking time-reversal symmetry. By working out an explicit model for chiral transport enforced by a strong magnetic field, we show that our bounds are tight. Beyond the classical regime, we find that, in quantum systems far from equilibrium, the correlated exchange of particles makes it possible to exponentially reduce the thermodynamic cost of precision.

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

From quantum transitions to electronic motions

Science.gov (United States)

Krausz, Ferenc

2017-01-01

Laser spectroscopy and chromoscopy permit precision measurement of quantum transitions and captures atomic-scale dynamics, respectively. Frequency- and time-domain metrology ranks among the supreme laser disciplines in fundamental science. For decades, these fields evolved independently, without interaction and synergy between them. This has changed profoundly with controlling the position of the equidistant frequency spikes of a mode-locked laser oscillator. By the self-referencing technique invented by Theodor Hänsch, the comb can be coherently linked to microwaves and used for precision measurements of energy differences between quantum states. The resultant optical frequency synthesis has revolutionized precision spectroscopy. Locking the comb lines to the resonator round-trip frequency by the same approach has given rise to laser pulses with controlled field oscillations. This article reviews, from a personal perspective, how the bridge between frequency- and time-resolved metrology emerged on the turn of the millennium and how synthesized several-cycle laser fields have been instrumental in establishing the basic tools and techniques for attosecond science.

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.

Macroscopic quantum systems and gravitational phenomena

International Nuclear Information System (INIS)

Pikovski, I.

2014-01-01

Low-energy quantum systems are studied theoretically in light of possible experiments to test the interplay between quantum theory and general relativity. The research focus in this thesis is on quantum systems which can be controlled with very high precision and which allow for tests of quantum theory at novel scales in terms of mass and size. The pulsed regime of opto-mechanics is explored and it is shown how short optical pulses can be used to prepare and characterize quantum states of a massive mechanical resonator, and how some phenomenological models of quantum gravity can be probed. In addition, quantum interferometry with photons and matter-waves in the presence of gravitational time dilation is considered. It is shown that time dilation causes entanglement between internal states and the center-of-mass position and that it leads to decoherence of all composite quantum systems. The results of the thesis show that the interplay between quantum theory and general relativity affects even low-energy quantum systems and that it offers novel phenomena which can be probed in experiments. (author) [de

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.

Cryo-CMOS Circuits and Systems for Quantum Computing Applications

NARCIS (Netherlands)

Patra, B; Incandela, R.M.; van Dijk, J.P.G.; Homulle, H.A.R.; Song, Lin; Shahmohammadi, M.; Staszewski, R.B.; Vladimirescu, A.; Babaie, M.; Sebastiano, F.; Charbon, E.E.E.

2018-01-01

A fault-tolerant quantum computer with millions of quantum bits (qubits) requires massive yet very precise control electronics for the manipulation and readout of individual qubits. CMOS operating at cryogenic temperatures down to 4 K (cryo-CMOS) allows for closer system integration, thus promising

High efficiency transfer of quantum information and multiparticle entanglement generation in translation-invariant quantum chains

International Nuclear Information System (INIS)

Plenio, Martin B; Semiao, Fernando L

2005-01-01

We demonstrate that a translation-invariant chain of interacting quantum systems can be used for high efficiency transfer of quantum entanglement and the generation of multiparticle entanglement over large distances and between arbitrary sites without the requirement of precise spatial or temporal control. The scheme is largely insensitive to disorder and random coupling strengths in the chain. We discuss harmonic oscillator systems both in the case of arbitrary Gaussian states and in situations when at most one excitation is in the system. The latter case, which we prove to be equivalent to an xy-spin chain, may be used to generate genuine multiparticle entanglement. Such a 'quantum data bus' may prove useful in future solid state architectures for quantum information processing

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.

Nexus: A modular workflow management system for quantum simulation codes

Science.gov (United States)

Krogel, Jaron T.

2016-01-01

The management of simulation workflows represents a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.

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.

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.

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.

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.

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.

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

Monte Carlo Method with Heuristic Adjustment for Irregularly Shaped Food Product Volume Measurement

Directory of Open Access Journals (Sweden)

Joko Siswantoro

2014-01-01

Full Text Available Volume measurement plays an important role in the production and processing of food products. Various methods have been proposed to measure the volume of food products with irregular shapes based on 3D reconstruction. However, 3D reconstruction comes with a high-priced computational cost. Furthermore, some of the volume measurement methods based on 3D reconstruction have a low accuracy. Another method for measuring volume of objects uses Monte Carlo method. Monte Carlo method performs volume measurements using random points. Monte Carlo method only requires information regarding whether random points fall inside or outside an object and does not require a 3D reconstruction. This paper proposes volume measurement using a computer vision system for irregularly shaped food products without 3D reconstruction based on Monte Carlo method with heuristic adjustment. Five images of food product were captured using five cameras and processed to produce binary images. Monte Carlo integration with heuristic adjustment was performed to measure the volume based on the information extracted from binary images. The experimental results show that the proposed method provided high accuracy and precision compared to the water displacement method. In addition, the proposed method is more accurate and faster than the space carving method.

Monte Carlo method with heuristic adjustment for irregularly shaped food product volume measurement.

Science.gov (United States)

Siswantoro, Joko; Prabuwono, Anton Satria; Abdullah, Azizi; Idrus, Bahari

2014-01-01

Volume measurement plays an important role in the production and processing of food products. Various methods have been proposed to measure the volume of food products with irregular shapes based on 3D reconstruction. However, 3D reconstruction comes with a high-priced computational cost. Furthermore, some of the volume measurement methods based on 3D reconstruction have a low accuracy. Another method for measuring volume of objects uses Monte Carlo method. Monte Carlo method performs volume measurements using random points. Monte Carlo method only requires information regarding whether random points fall inside or outside an object and does not require a 3D reconstruction. This paper proposes volume measurement using a computer vision system for irregularly shaped food products without 3D reconstruction based on Monte Carlo method with heuristic adjustment. Five images of food product were captured using five cameras and processed to produce binary images. Monte Carlo integration with heuristic adjustment was performed to measure the volume based on the information extracted from binary images. The experimental results show that the proposed method provided high accuracy and precision compared to the water displacement method. In addition, the proposed method is more accurate and faster than the space carving method.

The macroscopic harmonic oscillator and quantum measurements

International Nuclear Information System (INIS)

Hayward, R.W.

1982-01-01

A quantum mechanical description of a one-dimensional macroscopic harmonic oscillator interacting with its environment is given. Quasi-coherent states are introduced to serve as convenient basis states for application of a density matrix formalism to characterize the system. Attention is given to the pertinent quantum limits to the precision of measurement of physical observables that may provide some information on the nature of a weak classical force interacting with the oscillator. A number of ''quantum nondemolition'' schemes proposed by various authors are discussed. (Auth.)

Non-stoquastic Hamiltonians in quantum annealing via geometric phases

Science.gov (United States)

Vinci, Walter; Lidar, Daniel A.

2017-09-01

We argue that a complete description of quantum annealing implemented with continuous variables must take into account the non-adiabatic Aharonov-Anandan geometric phase that arises when the system Hamiltonian changes during the anneal. We show that this geometric effect leads to the appearance of non-stoquasticity in the effective quantum Ising Hamiltonians that are typically used to describe quantum annealing with flux qubits. We explicitly demonstrate the effect of this geometric non-stoquasticity when quantum annealing is performed with a system of one and two coupled flux qubits. The realization of non-stoquastic Hamiltonians has important implications from a computational complexity perspective, since it is believed that in many cases quantum annealing with stoquastic Hamiltonians can be efficiently simulated via classical algorithms such as Quantum Monte Carlo. It is well known that the direct implementation of non-stoquastic Hamiltonians with flux qubits is particularly challenging. Our results suggest an alternative path for the implementation of non-stoquasticity via geometric phases that can be exploited for computational purposes.

Carrier transport in THz quantum cascade lasers: Are Green's functions necessary?

International Nuclear Information System (INIS)

Matyas, A; Jirauschek, C; Kubis, T; Lugli, P

2009-01-01

We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green's functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a qualitative and quantitative agreement of both methods. Therefore, we show that THz-QCLs can be successfully optimized utilizing the numerically efficient EMC method.

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

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

Quantum dynamics of a particle in a tracking chamber

International Nuclear Information System (INIS)

Figari, Rodolfo; INFN, Napoli; Teta, Alessandro

2014-01-01

In the original formulation of quantum mechanics the existence of a precise border between a microscopic world, governed by quantum mechanics, and a macroscopic world, described by classical mechanics was assumed. Modern theoretical and experimental physics has moved that border several times, carefully investigating its definition and making available to observation larger and larger quantum systems. The present book examines a paradigmatic case of the transition from quantum to classical behavior: A quantum particle is revealed in a tracking chamber as a trajectory obeying the laws of classical mechanics. The authors provide here a purely quantum-mechanical description of this behavior, thus helping to illuminate the nature of the border between the quantum and the classical.

Unconditional violation of the shot-noise limit in photonic quantum metrology

Science.gov (United States)

Slussarenko, Sergei; Weston, Morgan M.; Chrzanowski, Helen M.; Shalm, Lynden K.; Verma, Varun B.; Nam, Sae Woo; Pryde, Geoff J.

2017-11-01

Interferometric phase measurement is widely used to precisely determine quantities such as length, speed and material properties1-3. Without quantum correlations, the best phase sensitivity Δ ϕ achievable using n photons is the shot-noise limit, Δ ϕ =1 /√{n }. Quantum-enhanced metrology promises better sensitivity, but, despite theoretical proposals stretching back decades3,4, no measurement using photonic (that is, definite photon number) quantum states has truly surpassed the shot-noise limit. Instead, all such demonstrations, by discounting photon loss, detector inefficiency or other imperfections, have considered only a subset of the photons used. Here, we use an ultrahigh-efficiency photon source and detectors to perform unconditional entanglement-enhanced photonic interferometry. Sampling a birefringent phase shift, we demonstrate precision beyond the shot-noise limit without artificially correcting our results for loss and imperfections. Our results enable quantum-enhanced phase measurements at low photon flux and open the door to the next generation of optical quantum metrology advances.

Macroscopic quantum tunnelling in a current biased Josephson junction

International Nuclear Information System (INIS)

Martinis, J.M.; Devoret, M.H.; Clarke, J.; Urbina, C.

1984-11-01

We discuss in this work an attempt to answer experimentally the question: do macroscopic variables obey quantum mechanics. More precisely, this experiment deals with the question of quantum-mechanical tunnelling of a macroscopic variable, a subject related to the famous Schrodinger's cat problem in the theory of measurement

Entanglement and quantum superposition induced by a single photon

Science.gov (United States)

Lü, Xin-You; Zhu, Gui-Lei; Zheng, Li-Li; Wu, Ying

2018-03-01

We predict the occurrence of single-photon-induced entanglement and quantum superposition in a hybrid quantum model, introducing an optomechanical coupling into the Rabi model. Originally, it comes from the photon-dependent quantum property of the ground state featured by the proposed hybrid model. It is associated with a single-photon-induced quantum phase transition, and is immune to the A2 term of the spin-field interaction. Moreover, the obtained quantum superposition state is actually a squeezed cat state, which can significantly enhance precision in quantum metrology. This work offers an approach to manipulate entanglement and quantum superposition with a single photon, which might have potential applications in the engineering of new single-photon quantum devices, and also fundamentally broaden the regime of cavity QED.

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.

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

Chemically induced magnetism in atomically precise gold clusters.

Science.gov (United States)

Krishna, Katla Sai; Tarakeshwar, Pilarisetty; Mujica, Vladimiro; Kumar, Challa S S R

2014-03-12

Comparative theoretical and experimental investigations are reported into chemically induced magnetism in atomically-precise, ligand-stabilized gold clusters Au25 , Au38 and Au55 . The results indicate that [Au25 (PPh3 )10 (SC12 H25 )5 Cl2 ](2+) and Au38 (SC12 H25 )24 are diamagnetic, Au25 (SC2 H4 Ph)18 is paramagnetic, and Au55 (PPh3 )12 Cl6 , is ferromagnetic at room temperature. Understanding the magnetic properties resulting from quantum size effects in such atomically precise gold clusters could lead to new fundamental discoveries and applications. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

Science.gov (United States)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

All optical quantum control of a spin-quantum state and ultrafast transduction into an electric current.

Science.gov (United States)

Müller, K; Kaldewey, T; Ripszam, R; Wildmann, J S; Bechtold, A; Bichler, M; Koblmüller, G; Abstreiter, G; Finley, J J

2013-01-01

The ability to control and exploit quantum coherence and entanglement drives research across many fields ranging from ultra-cold quantum gases to spin systems in condensed matter. Transcending different physical systems, optical approaches have proven themselves to be particularly powerful, since they profit from the established toolbox of quantum optical techniques, are state-selective, contact-less and can be extremely fast. Here, we demonstrate how a precisely timed sequence of monochromatic ultrafast (~ 2-5 ps) optical pulses, with a well defined polarisation can be used to prepare arbitrary superpositions of exciton spin states in a semiconductor quantum dot, achieve ultrafast control of the spin-wavefunction without an applied magnetic field and make high fidelity read-out the quantum state in an arbitrary basis simply by detecting a strong (~ 2-10 pA) electric current flowing in an external circuit. The results obtained show that the combined quantum state preparation, control and read-out can be performed with a near-unity (≥97%) fidelity.

Near-field light design with colloidal quantum dots for photonics and plasmonics.

Science.gov (United States)

Kress, Stephan J P; Richner, Patrizia; Jayanti, Sriharsha V; Galliker, Patrick; Kim, David K; Poulikakos, Dimos; Norris, David J

2014-10-08

Colloidal quantum-dots are bright, tunable emitters that are ideal for studying near-field quantum-optical interactions. However, their colloidal nature has hindered their facile and precise placement at desired near-field positions, particularly on the structured substrates prevalent in plasmonics. Here, we use high-resolution electro-hydrodynamic printing (quantum dots on both flat and structured substrates with a few nanometer precision. We also demonstrate that the autofocusing capability of the printing method enables placement of quantum dots preferentially at plasmonic hot spots. We exploit this control and design diffraction-limited photonic and plasmonic sources with arbitrary wavelength, shape, and intensity. We show that simple far-field illumination can excite these near-field sources and generate fundamental plasmonic wave-patterns (plane and spherical waves). The ability to tailor subdiffraction sources of plasmons with quantum dots provides a complementary technique to traditional scattering approaches, offering new capabilities for nanophotonics.

Scattering theory on the lattice and with a Monte Carlo method

International Nuclear Information System (INIS)

Kroeger, H.; Moriarty, K.J.M.; Potvin, J.

1990-01-01

We present an alternative time-dependent method of calculating the S matrix in quantum systems governed by a Hamiltonian. In the first step one constructs a new Hamiltonian that describes the physics of scattering at energy E with a reduced number of degrees of freedom. Its matrix elements are computed with a Monte Carlo projector method. In the second step the scattering matrix is computed algebraically via diagonalization and exponentiation of the new Hamiltonian. Although we have in mind applications in many-body systems and quantum field theory, the method should be applicable and useful in such diverse areas as atomic and molecular physics, nuclear physics, high-energy physics and solid-state physics. As an illustration of the method, we compute s-wave scattering of two nucleons in a nonrelativistic potential model (Yamaguchi potential), for which the S matrix is known exactly

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

Calibration simulation. A calibration Monte-Carlo program for the OPAL jet chamber

International Nuclear Information System (INIS)

Biebel, O.

1989-12-01

A calibration Monte Carlo program has been developed as a tool to investigate the interdependence of track reconstruction and calibration constants. Three categories of calibration effects have been considered: The precise knowledge of sense wire positions, necessary to reconstruct the particle trajectories in the jet chamber. Included are the staggering and the sag of the sense wires as well as tilts and rotations of their support structures. The various contributions to the measured drift time, with special emphasis on the aberration due to the track angle and the presence of a transverse magnetic field. A very precise knowledge of the drift velocity and the Lorentz angle of the drift paths with respect to the drift field is also required. The effects degrading particle identification via energy loss dE/dx. Impurities of the gas mixture and saturation effects depending on the track angle as well as the influence of the pulse shaping-electronics have been studied. These effects have been parametrised with coefficients corresponding to the calibration constants required for track reconstruction. Excellent agreement with the input data has been achieved when determining calibration constants from Monte Carlo data generated with these parametrisations. (orig.) [de

Provably unbounded memory advantage in stochastic simulation using quantum mechanics

Science.gov (United States)

Garner, Andrew J. P.; Liu, Qing; Thompson, Jayne; Vedral, Vlatko; Gu, mile

2017-10-01

Simulating the stochastic evolution of real quantities on a digital computer requires a trade-off between the precision to which these quantities are approximated, and the memory required to store them. The statistical accuracy of the simulation is thus generally limited by the internal memory available to the simulator. Here, using tools from computational mechanics, we show that quantum processors with a fixed finite memory can simulate stochastic processes of real variables to arbitrarily high precision. This demonstrates a provable, unbounded memory advantage that a quantum simulator can exhibit over its best possible classical counterpart.

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

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

Test of quantum thermalization in the two-dimensional transverse-field Ising model.

Science.gov (United States)

Blaß, Benjamin; Rieger, Heiko

2016-12-01

We study the quantum relaxation of the two-dimensional transverse-field Ising model after global quenches with a real-time variational Monte Carlo method and address the question whether this non-integrable, two-dimensional system thermalizes or not. We consider both interaction quenches in the paramagnetic phase and field quenches in the ferromagnetic phase and compare the time-averaged probability distributions of non-conserved quantities like magnetization and correlation functions to the thermal distributions according to the canonical Gibbs ensemble obtained with quantum Monte Carlo simulations at temperatures defined by the excess energy in the system. We find that the occurrence of thermalization crucially depends on the quench parameters: While after the interaction quenches in the paramagnetic phase thermalization can be observed, our results for the field quenches in the ferromagnetic phase show clear deviations from the thermal system. These deviations increase with the quench strength and become especially clear comparing the shape of the thermal and the time-averaged distributions, the latter ones indicating that the system does not completely lose the memory of its initial state even for strong quenches. We discuss our results with respect to a recently formulated theorem on generalized thermalization in quantum systems.

Clear evidence of a continuum theory of 4D Euclidean simplicial quantum gravity

International Nuclear Information System (INIS)

Egawa, H.S.; Horata, S.; Yukawa, T.

2002-01-01

Four-dimensional (4D) simplicial quantum gravity coupled to both scalar fields (N X ) and gauge fields (N A ) has been studied using Monte-Carlo simulations. The matter dependence of the string susceptibility exponent γ (4) is estimated. Furthermore, we compare our numerical results with Background-Metric-Independent (BMI) formulation conjectured to describe the quantum field theory of gravity in 4D. The numerical results suggest that the 4D simplicial quantum gravity is related to the conformal gravity in 4D. Therefore, we propose a phase structure in detail with adding both scalar and gauge fields and discuss the possibility and the property of a continuum theory of 4D Euclidean simplicial quantum gravity

High-Precision Computation: Mathematical Physics and Dynamics

International Nuclear Information System (INIS)

Bailey, D.H.; Barrio, R.; Borwein, J.M.

2010-01-01

At the present time, IEEE 64-bit oating-point arithmetic is suficiently accurate for most scientic applications. However, for a rapidly growing body of important scientic 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 e ort. This pa- per presents a survey of recent applications of these techniques and provides someanalysis of their numerical requirements. These applications include supernova simulations, climate modeling, planetary orbit calculations, Coulomb n-body atomic systems, studies of the one structure constant, scattering amplitudes of quarks, glu- ons and bosons, nonlinear oscillator theory, experimental mathematics, evaluation of orthogonal polynomials, numerical integration of ODEs, computation of periodic orbits, studies of the splitting of separatrices, detection of strange nonchaotic at- tractors, Ising theory, quantum held theory, and discrete dynamical systems. We conclude that high-precision arithmetic facilities are now an indispensable compo- nent of a modern large-scale scientic computing environment.

High-Precision Computation: Mathematical Physics and Dynamics

Energy Technology Data Exchange (ETDEWEB)

Bailey, D. H.; Barrio, R.; Borwein, J. M.

2010-04-01

At the present time, IEEE 64-bit oating-point arithmetic is suficiently accurate for most scientic applications. However, for a rapidly growing body of important scientic 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 e ort. This pa- per presents a survey of recent applications of these techniques and provides someanalysis of their numerical requirements. These applications include supernova simulations, climate modeling, planetary orbit calculations, Coulomb n-body atomic systems, studies of the one structure constant, scattering amplitudes of quarks, glu- ons and bosons, nonlinear oscillator theory, experimental mathematics, evaluation of orthogonal polynomials, numerical integration of ODEs, computation of periodic orbits, studies of the splitting of separatrices, detection of strange nonchaotic at- tractors, Ising theory, quantum held theory, and discrete dynamical systems. We conclude that high-precision arithmetic facilities are now an indispensable compo- nent of a modern large-scale scientic computing environment.

The Impact of quantum technologies on the EU's future policies: Part 1 Quantum Time

OpenAIRE

LEWIS ADAM

2017-01-01

Atomic clocks are a quantum technology, used in national metrology laboratories to define UTC and in various networked infrastructure. Developments in the clocks themselves, and in the distribution of precise time, can be expected to affect several application areas of importance to European policy.

Precision bounds for gradient magnetometry with atomic ensembles

Science.gov (United States)

Apellaniz, Iagoba; Urizar-Lanz, Iñigo; Zimborás, Zoltán; Hyllus, Philipp; Tóth, Géza

2018-05-01

We study gradient magnetometry with an ensemble of atoms with arbitrary spin. We calculate precision bounds for estimating the gradient of the magnetic field based on the quantum Fisher information. For quantum states that are invariant under homogeneous magnetic fields, we need to measure a single observable to estimate the gradient. On the other hand, for states that are sensitive to homogeneous fields, a simultaneous measurement is needed, as the homogeneous field must also be estimated. We prove that for the cases studied in this paper, such a measurement is feasible. We present a method to calculate precision bounds for gradient estimation with a chain of atoms or with two spatially separated atomic ensembles. We also consider a single atomic ensemble with an arbitrary density profile, where the atoms cannot be addressed individually, and which is a very relevant case for experiments. Our model can take into account even correlations between particle positions. While in most of the discussion we consider an ensemble of localized particles that are classical with respect to their spatial degree of freedom, we also discuss the case of gradient metrology with a single Bose-Einstein condensate.

Efficiency of a bismuth-germanate scintillator: comparison of Monte Carlo calculations with measurements

International Nuclear Information System (INIS)

Hsu, H.H.; Dowdy, E.J.; Estes, G.P.; Lucas, M.C.; Mack, J.M.; Moss, C.E.; Hamm, M.E.

1983-01-01

Monte Carlo calculations of a bismuth-germanate scintillator's efficiency agree closely with experimental measurements. For this comparison, we studied the absolute gamma-ray photopeak efficiency of a scintillator (7.62 cm long by 7.62 cm in diameter) at several gamma-ray energies from 166 to 2615 keV at distances from 0.5 to 152.4 cm. Computer calculations were done in a two-dimensional cylindrical geometry with the Monte Carlo coupled photon-electron code CYLTRAN. For the experiment we measured 11 sources with simple spectra and precisely known strengths. The average deviation between the calculations and the measurements is 3%. Our calculated results also closely agree with recently published calculated results

Quantum dynamics of a particle in a tracking chamber

CERN Document Server

Figari, Rodolfo

2014-01-01

In the original formulation of quantum mechanics the existence of a precise border between a microscopic world, governed by quantum mechanics, and a macroscopic world, described by classical mechanics was assumed. Modern theoretical and experimental physics has moved that border several times, carefully investigating its definition and making available to observation larger and larger quantum systems. The present book examines a paradigmatic case of the transition from quantum to classical behavior: A quantum particle is revealed in a tracking chamber as a trajectory obeying the laws of classical mechanics. The authors provide here a purely quantum-mechanical description of this behavior, thus helping to illuminate the nature of the border between the quantum and the classical.

On the Categorial Ambivalence of un montón and Other Similar Quantifiers

Directory of Open Access Journals (Sweden)

Javier San Julián Solana

2016-12-01

Full Text Available Owing to their ability to express indefinite (superlative quantification, units like montón, porrón or barbaridad (~ bestialidad ~ burrada ~ brutalidad are often included among quantifying nouns. But along with a series of clearly nominal features, they have other features which are typical of adverbs. The aim of this paper is precisely to provide a reasonable explanation for this categorial hybridism. Applying the theoretical and methodological principles of the Functional Grammar of Spanish, we try to demonstrate that they are not “amphibious” units. On the contrary, we argue that, from a synchronic point of view, two sets of signs should be distinguished, which are functionally and lexically different but have “clonal” signifiers: a nouns –with designative meaning– montón/es, porrón/es, barbaridad/es, and b adverbial phrases un montón, un porrón, una barbaridad, which are pure quantifiers, according to their lexeme.

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).

Fermionic quantum critical point of spinless fermions on a honeycomb lattice

International Nuclear Information System (INIS)

Wang, Lei; Corboz, Philippe; Troyer, Matthias

2014-01-01

Spinless fermions on a honeycomb lattice provide a minimal realization of lattice Dirac fermions. Repulsive interactions between nearest neighbors drive a quantum phase transition from a Dirac semimetal to a charge-density-wave state through a fermionic quantum critical point, where the coupling of the Ising order parameter to the Dirac fermions at low energy drastically affects the quantum critical behavior. Encouraged by a recent discovery (Huffman and Chandrasekharan 2014 Phys. Rev. B 89 111101) of the absence of the fermion sign problem in this model, we study the fermionic quantum critical point using the continuous-time quantum Monte Carlo method with a worm-sampling technique. We estimate the transition point V/t=1.356(1) with the critical exponents ν=0.80(3) and η=0.302(7). Compatible results for the transition point are also obtained with infinite projected entangled-pair states. (paper)

Preparation and coherent manipulation of pure quantum states of a single molecular ion

Science.gov (United States)

Chou, Chin-Wen; Kurz, Christoph; Hume, David B.; Plessow, Philipp N.; Leibrandt, David R.; Leibfried, Dietrich

2017-05-01

Laser cooling and trapping of atoms and atomic ions has led to advances including the observation of exotic phases of matter, the development of precision sensors and state-of-the-art atomic clocks. The same level of control in molecules could also lead to important developments such as controlled chemical reactions and sensitive probes of fundamental theories, but the vibrational and rotational degrees of freedom in molecules pose a challenge for controlling their quantum mechanical states. Here we use quantum-logic spectroscopy, which maps quantum information between two ion species, to prepare and non-destructively detect quantum mechanical states in molecular ions. We develop a general technique for optical pumping and preparation of the molecule into a pure initial state. This enables us to observe high-resolution spectra in a single ion (CaH+) and coherent phenomena such as Rabi flopping and Ramsey fringes. The protocol requires a single, far-off-resonant laser that is not specific to the molecule, so many other molecular ions, including polyatomic species, could be treated using the same methods in the same apparatus by changing the molecular source. Combined with the long interrogation times afforded by ion traps, a broad range of molecular ions could be studied with unprecedented control and precision. Our technique thus represents a critical step towards applications such as precision molecular spectroscopy, stringent tests of fundamental physics, quantum computing and precision control of molecular dynamics.

Modeling techniques for quantum cascade lasers

Energy Technology Data Exchange (ETDEWEB)

Jirauschek, Christian [Institute for Nanoelectronics, Technische Universität München, D-80333 Munich (Germany); Kubis, Tillmann [Network for Computational Nanotechnology, Purdue University, 207 S Martin Jischke Drive, West Lafayette, Indiana 47907 (United States)

2014-03-15

Quantum cascade lasers are unipolar semiconductor lasers covering a wide range of the infrared and terahertz spectrum. Lasing action is achieved by using optical intersubband transitions between quantized states in specifically designed multiple-quantum-well heterostructures. A systematic improvement of quantum cascade lasers with respect to operating temperature, efficiency, and spectral range requires detailed modeling of the underlying physical processes in these structures. Moreover, the quantum cascade laser constitutes a versatile model device for the development and improvement of simulation techniques in nano- and optoelectronics. This review provides a comprehensive survey and discussion of the modeling techniques used for the simulation of quantum cascade lasers. The main focus is on the modeling of carrier transport in the nanostructured gain medium, while the simulation of the optical cavity is covered at a more basic level. Specifically, the transfer matrix and finite difference methods for solving the one-dimensional Schrödinger equation and Schrödinger-Poisson system are discussed, providing the quantized states in the multiple-quantum-well active region. The modeling of the optical cavity is covered with a focus on basic waveguide resonator structures. Furthermore, various carrier transport simulation methods are discussed, ranging from basic empirical approaches to advanced self-consistent techniques. The methods include empirical rate equation and related Maxwell-Bloch equation approaches, self-consistent rate equation and ensemble Monte Carlo methods, as well as quantum transport approaches, in particular the density matrix and non-equilibrium Green's function formalism. The derived scattering rates and self-energies are generally valid for n-type devices based on one-dimensional quantum confinement, such as quantum well structures.

Modeling techniques for quantum cascade lasers

Science.gov (United States)

Jirauschek, Christian; Kubis, Tillmann

2014-03-01

Quantum cascade lasers are unipolar semiconductor lasers covering a wide range of the infrared and terahertz spectrum. Lasing action is achieved by using optical intersubband transitions between quantized states in specifically designed multiple-quantum-well heterostructures. A systematic improvement of quantum cascade lasers with respect to operating temperature, efficiency, and spectral range requires detailed modeling of the underlying physical processes in these structures. Moreover, the quantum cascade laser constitutes a versatile model device for the development and improvement of simulation techniques in nano- and optoelectronics. This review provides a comprehensive survey and discussion of the modeling techniques used for the simulation of quantum cascade lasers. The main focus is on the modeling of carrier transport in the nanostructured gain medium, while the simulation of the optical cavity is covered at a more basic level. Specifically, the transfer matrix and finite difference methods for solving the one-dimensional Schrödinger equation and Schrödinger-Poisson system are discussed, providing the quantized states in the multiple-quantum-well active region. The modeling of the optical cavity is covered with a focus on basic waveguide resonator structures. Furthermore, various carrier transport simulation methods are discussed, ranging from basic empirical approaches to advanced self-consistent techniques. The methods include empirical rate equation and related Maxwell-Bloch equation approaches, self-consistent rate equation and ensemble Monte Carlo methods, as well as quantum transport approaches, in particular the density matrix and non-equilibrium Green's function formalism. The derived scattering rates and self-energies are generally valid for n-type devices based on one-dimensional quantum confinement, such as quantum well structures.

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

Calculation of Monte Carlo importance functions for use in nuclear-well logging calculations

International Nuclear Information System (INIS)

Soran, P.D.; McKeon, D.C.; Booth, T.E.

1989-07-01

Importance sampling is essential to the timely solution of Monte Carlo nuclear-logging computer simulations. Achieving minimum variance (maximum precision) of a response in minimum computation time is one criteria for the choice of an importance function. Various methods for calculating importance functions will be presented, new methods investigated, and comparisons with porosity and density tools will be shown. 5 refs., 1 tab

Quantum-size-controlled photoelectrochemical etching of semiconductor nanostructures

Science.gov (United States)

Fischer, Arthur J.; Tsao, Jeffrey Y.; Wierer, Jr., Jonathan J.; Xiao, Xiaoyin; Wang, George T.

2016-03-01

Quantum-size-controlled photoelectrochemical (QSC-PEC) etching provides a new route to the precision fabrication of epitaxial semiconductor nanostructures in the sub-10-nm size regime. For example, quantum dots (QDs) can be QSC-PEC-etched from epitaxial InGaN thin films using narrowband laser photoexcitation, and the QD sizes (and hence bandgaps and photoluminescence wavelengths) are determined by the photoexcitation wavelength.

Monte Carlo evaluation of path integral for the nuclear shell model

International Nuclear Information System (INIS)

Lang, G.H.

1993-01-01

The authors present a path-integral formulation of the nuclear shell model using auxillary fields; the path-integral is evaluated by Monte Carlo methods. The method scales favorably with valence-nucleon number and shell-model basis: full-basis calculations are demonstrated up to the rare-earth region, which cannot be treated by other methods. Observables are calculated for the ground state and in a thermal ensemble. Dynamical correlations are obtained, from which strength functions are extracted through the Maximum Entropy method. Examples in the s-d shell, where exact diagonalization can be carried out, compared well with exact results. The open-quotes sign problemclose quotes generic to quantum Monte Carlo calculations is found to be absent in the attractive pairing-plus-multipole interactions. The formulation is general for interacting fermion systems and is well suited for parallel computation. The authors have implemented it on the Intel Touchstone Delta System, achieving better than 99% parallelization

Cyclotomy and Ramanujan sums in quantum phase locking

International Nuclear Information System (INIS)

Planat, Michel; Rosu, Haret C.

2003-01-01

Phase-locking governs the phase noise in classical clocks through effects described in precise mathematical terms. We seek here a quantum counterpart of these effects by working in a finite Hilbert space. We use a coprimality condition to define phase-locked quantum states and the corresponding Pegg-Barnett type phase operator. Cyclotomic symmetries in matrix elements are revealed and related to Ramanujan sums in the theory of prime numbers. The employed mathematical procedures also emphasize the isomorphism between algebraic number theory and the theory of quantum entanglement

Quantum Biometrics with Retinal Photon Counting

Science.gov (United States)

Loulakis, M.; Blatsios, G.; Vrettou, C. S.; Kominis, I. K.

2017-10-01

It is known that the eye's scotopic photodetectors, rhodopsin molecules, and their associated phototransduction mechanism leading to light perception, are efficient single-photon counters. We here use the photon-counting principles of human rod vision to propose a secure quantum biometric identification based on the quantum-statistical properties of retinal photon detection. The photon path along the human eye until its detection by rod cells is modeled as a filter having a specific transmission coefficient. Precisely determining its value from the photodetection statistics registered by the conscious observer is a quantum parameter estimation problem that leads to a quantum secure identification method. The probabilities for false-positive and false-negative identification of this biometric technique can readily approach 10-10 and 10-4, respectively. The security of the biometric method can be further quantified by the physics of quantum measurements. An impostor must be able to perform quantum thermometry and quantum magnetometry with energy resolution better than 10-9ℏ , in order to foil the device by noninvasively monitoring the biometric activity of a user.

Ferromagnetic Spin Coupling as the Origin of 0.7 Anomaly in Quantum Point Contacts

OpenAIRE

Aryanpour, K.; Han, J. E.

2008-01-01

We study one-dimensional itinerant electron models with ferromagnetic coupling to investigate the origin of 0.7 anomaly in quantum point contacts. Linear conductance calculations from the quantum Monte Carlo technique for spin interactions of different spatial range suggest that $0.7(2e^{2}/h)$ anomaly results from a strong interaction of low-density conduction electrons to ferromagnetic fluctuations formed across the potential barrier. The conductance plateau appears due to the strong incohe...

Controlling superconductivity by tunable quantum critical points.

Science.gov (United States)

Seo, S; Park, E; Bauer, E D; Ronning, F; Kim, J N; Shim, J-H; Thompson, J D; Park, Tuson

2015-03-04

The heavy fermion compound CeRhIn5 is a rare example where a quantum critical point, hidden by a dome of superconductivity, has been explicitly revealed and found to have a local nature. The lack of additional examples of local types of quantum critical points associated with superconductivity, however, has made it difficult to unravel the role of quantum fluctuations in forming Cooper pairs. Here, we show the precise control of superconductivity by tunable quantum critical points in CeRhIn5. Slight tin-substitution for indium in CeRhIn5 shifts its antiferromagnetic quantum critical point from 2.3 GPa to 1.3 GPa and induces a residual impurity scattering 300 times larger than that of pure CeRhIn5, which should be sufficient to preclude superconductivity. Nevertheless, superconductivity occurs at the quantum critical point of the tin-doped metal. These results underline that fluctuations from the antiferromagnetic quantum criticality promote unconventional superconductivity in CeRhIn5.

Quantum Cramer–Rao Bound for a Massless Scalar Field in de Sitter Space

Directory of Open Access Journals (Sweden)

Marcello Rotondo

2017-10-01

Full Text Available How precisely can we estimate cosmological parameters by performing a quantum measurement on a cosmological quantum state? In quantum estimation theory, the variance of an unbiased parameter estimator is bounded from below by the inverse of measurement-dependent Fisher information and ultimately by quantum Fisher information, which is the maximization of the former over all positive operator-valued measurements. Such bound is known as the quantum Cramer –Rao bound. We consider the evolution of a massless scalar field with Bunch–Davies vacuum in a spatially flat FLRW spacetime, which results in a two-mode squeezed vacuum out-state for each field wave number mode. We obtain the expressions of the quantum Fisher information as well as the Fisher informations associated to occupation number measurement and power spectrum measurement, and show the specific results of their evolution for pure de Sitter expansion and de Sitter expansion followed by a radiation-dominated phase as examples. We will discuss these results from the point of view of the quantum-to-classical transition of cosmological perturbations and show quantitatively how this transition and the residual quantum correlations affect the bound on the precision.

Near-field strong coupling of single quantum dots.

Science.gov (United States)

Groß, Heiko; Hamm, Joachim M; Tufarelli, Tommaso; Hess, Ortwin; Hecht, Bert

2018-03-01

Strong coupling and the resultant mixing of light and matter states is an important asset for future quantum technologies. We demonstrate deterministic room temperature strong coupling of a mesoscopic colloidal quantum dot to a plasmonic nanoresonator at the apex of a scanning probe. Enormous Rabi splittings of up to 110 meV are accomplished by nanometer-precise positioning of the quantum dot with respect to the nanoresonator probe. We find that, in addition to a small mode volume of the nanoresonator, collective coherent coupling of quantum dot band-edge states and near-field proximity interaction are vital ingredients for the realization of near-field strong coupling of mesoscopic quantum dots. The broadband nature of the interaction paves the road toward ultrafast coherent manipulation of the coupled quantum dot-plasmon system under ambient conditions.

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

Application of Monte Carlo codes to neutron dosimetry

International Nuclear Information System (INIS)

Prevo, C.T.

1982-01-01

In neutron dosimetry, calculations enable one to predict the response of a proposed dosimeter before effort is expended to design and fabricate the neutron instrument or dosimeter. The nature of these calculations requires the use of computer programs that implement mathematical models representing the transport of radiation through attenuating media. Numerical, and in some cases analytical, solutions of these models can be obtained by one of several calculational techniques. All of these techniques are either approximate solutions to the well-known Boltzmann equation or are based on kernels obtained from solutions to the equation. The Boltzmann equation is a precise mathematical description of neutron behavior in terms of position, energy, direction, and time. The solution of the transport equation represents the average value of the particle flux density. Integral forms of the transport equation are generally regarded as the formal basis for the Monte Carlo method, the results of which can in principle be made to approach the exact solution. This paper focuses on the Monte Carlo technique

Belle monte-carlo production on the Amazon EC2 cloud

International Nuclear Information System (INIS)

Sevior, Martin; Fifield, Tom; Katayama, Nobuhiko

2010-01-01

The Belle II experiment which aims to increase the Luminosity of the KEKB collider by a factor of 50 will search for physics beyond the Standard Model through precision measurements and the investigation of rare processes in Flavour physics. The expected data rate is comparable to a current era LHC experiment with commensurate computing needs. Incorporating commercial cloud computing, such as that provided by the Amazon Elastic Compute Cloud (EC2) into the Belle II computing model may provide a lower Total Cost of Ownership for the Belle II computing solution. To investigate this possibility, we have created a system to conduct the complete Belle Monte Carlo simulation chain on EC2 to benchmark the cost and performance of the service. This paper will describe how this was achieved in addition to the drawbacks and costs of large-scale Monte Carlo production on EC2.

Belle monte-carlo production on the Amazon EC2 cloud

Energy Technology Data Exchange (ETDEWEB)

Sevior, Martin; Fifield, Tom [University of Melbourne, School of Physics, Victoria 3010 Australia (Australia); Katayama, Nobuhiko, E-mail: msevior@gmail.co, E-mail: fifieldt@unimelb.edu.a, E-mail: nobu.katayama@kek.j [High Energy Accelerator Research Organisation (KEK), Tsukuba (Japan)

2010-04-01

The Belle II experiment which aims to increase the Luminosity of the KEKB collider by a factor of 50 will search for physics beyond the Standard Model through precision measurements and the investigation of rare processes in Flavour physics. The expected data rate is comparable to a current era LHC experiment with commensurate computing needs. Incorporating commercial cloud computing, such as that provided by the Amazon Elastic Compute Cloud (EC2) into the Belle II computing model may provide a lower Total Cost of Ownership for the Belle II computing solution. To investigate this possibility, we have created a system to conduct the complete Belle Monte Carlo simulation chain on EC2 to benchmark the cost and performance of the service. This paper will describe how this was achieved in addition to the drawbacks and costs of large-scale Monte Carlo production on EC2.

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.

A signed particle formulation of non-relativistic quantum mechanics

Energy Technology Data Exchange (ETDEWEB)

Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-09-15

A formulation of non-relativistic quantum mechanics in terms of Newtonian particles is presented in the shape of a set of three postulates. In this new theory, quantum systems are described by ensembles of signed particles which behave as field-less classical objects which carry a negative or positive sign and interact with an external potential by means of creation and annihilation events only. This approach is shown to be a generalization of the signed particle Wigner Monte Carlo method which reconstructs the time-dependent Wigner quasi-distribution function of a system and, therefore, the corresponding Schrödinger time-dependent wave-function. Its classical limit is discussed and a physical interpretation, based on experimental evidences coming from quantum tomography, is suggested. Moreover, in order to show the advantages brought by this novel formulation, a straightforward extension to relativistic effects is discussed. To conclude, quantum tunnelling numerical experiments are performed to show the validity of the suggested approach.

Dynamical Monte Carlo investigation of spin reversals and nonequilibrium magnetization of single-molecule magnets

OpenAIRE

Liu, Gui-Bin; Liu, Bang-Gui

2010-01-01

In this paper, we combine thermal effects with Landau-Zener (LZ) quantum tunneling effects in a dynamical Monte Carlo (DMC) framework to produce satisfactory magnetization curves of single-molecule magnet (SMM) systems. We use the giant spin approximation for SMM spins and consider regular lattices of SMMs with magnetic dipolar interactions (MDI). We calculate spin reversal probabilities from thermal-activated barrier hurdling, direct LZ tunneling, and thermal-assisted LZ tunnelings in the pr...

Inelastic Quantum Transport in Superlattices: Success and Failure of the Boltzmann Equation

DEFF Research Database (Denmark)

Wacker, Andreas; Jauho, Antti-Pekka; Rott, Stephan

1999-01-01

the whole held range from linear response to negative differential conductivity. The quantum results are compared with the respective results obtained from a Monte Carlo solution of the Boltzmann equation. Our analysis thus sets the limits of validity for the semiclassical theory in a nonlinear transport...

Advanced Mesh-Enabled Monte carlo capability for Multi-Physics Reactor Analysis

Energy Technology Data Exchange (ETDEWEB)

Wilson, Paul; Evans, Thomas; Tautges, Tim

2012-12-24

This project will accumulate high-precision fluxes throughout reactor geometry on a non- orthogonal grid of cells to support multi-physics coupling, in order to more accurately calculate parameters such as reactivity coefficients and to generate multi-group cross sections. This work will be based upon recent developments to incorporate advanced geometry and mesh capability in a modular Monte Carlo toolkit with computational science technology that is in use in related reactor simulation software development. Coupling this capability with production-scale Monte Carlo radiation transport codes can provide advanced and extensible test-beds for these developments. Continuous energy Monte Carlo methods are generally considered to be the most accurate computational tool for simulating radiation transport in complex geometries, particularly neutron transport in reactors. Nevertheless, there are several limitations for their use in reactor analysis. Most significantly, there is a trade-off between the fidelity of results in phase space, statistical accuracy, and the amount of computer time required for simulation. Consequently, to achieve an acceptable level of statistical convergence in high-fidelity results required for modern coupled multi-physics analysis, the required computer time makes Monte Carlo methods prohibitive for design iterations and detailed whole-core analysis. More subtly, the statistical uncertainty is typically not uniform throughout the domain, and the simulation quality is limited by the regions with the largest statistical uncertainty. In addition, the formulation of neutron scattering laws in continuous energy Monte Carlo methods makes it difficult to calculate adjoint neutron fluxes required to properly determine important reactivity parameters. Finally, most Monte Carlo codes available for reactor analysis have relied on orthogonal hexahedral grids for tallies that do not conform to the geometric boundaries and are thus generally not well

Provably unbounded memory advantage in stochastic simulation using quantum mechanics

International Nuclear Information System (INIS)

Garner, Andrew J P; Thompson, Jayne; Vedral, Vlatko; Gu, Mile; Liu, Qing

2017-01-01

Simulating the stochastic evolution of real quantities on a digital computer requires a trade-off between the precision to which these quantities are approximated, and the memory required to store them. The statistical accuracy of the simulation is thus generally limited by the internal memory available to the simulator. Here, using tools from computational mechanics, we show that quantum processors with a fixed finite memory can simulate stochastic processes of real variables to arbitrarily high precision. This demonstrates a provable, unbounded memory advantage that a quantum simulator can exhibit over its best possible classical counterpart. (paper)

How Real is the Quantum World?

Science.gov (United States)

Cini, Marcello

The three main theses proposed by Mario Bunge are discussed. The peculiar nature of quantum discreteness is argued in disagreement with his first one. General agreement, with some important distinctions, is expressed instead with his other two theses about the peculiar nature of the properties of quantum objects, and the realist interpretation of Quantum Theory. The notion of context dependent, but objectively definable, properties, and the redefinition of Natural Laws as general constraints allowing the occurrence of random events not conflicting with them are however needed in order to qualify more precisely the meaning of terms such as properties and realism. A new probabilistic formulation of Quantum Mechanics in phase space, which eliminates, together with the unphysical concept of probability waves, also the main paradoxical features of the conventional theory, is finally briefly sketched.

Quantum communications and quantum metrology in the spacetime of a rotating planet

Energy Technology Data Exchange (ETDEWEB)

Kohlrus, Jan; Louko, Jorma [University of Nottingham, School of Mathematical Sciences, Nottingham (United Kingdom); Bruschi, David Edward [The Hebrew University of Jerusalem, Racah Institute of Physics and Quantum Information Science Centre, Jerusalem (Israel); University of York, York Centre for Quantum Technologies, Department of Physics, York (United Kingdom); Fuentes, Ivette [University of Nottingham, School of Mathematical Sciences, Nottingham (United Kingdom); University of Vienna, Faculty of Physics, Wien (Austria)

2017-12-15

We study how quantum systems that propagate in the spacetime of a rotating planet are affected by the curved background. Spacetime curvature affects wavepackets of photons propagating from Earth to a satellite, and the changes in the wavepacket encode the parameters of the spacetime. This allows us to evaluate quantitatively how quantum communications are affected by the curved spacetime background of the Earth and to achieve precise measurements of Earth's Schwarzschild radius and equatorial angular velocity. We then provide a comparison with the state of the art in parameter estimation obtained through classical means. Satellite to satellite communications and future directions are also discussed. (orig.)

Experimental investigation of a four-qubit linear-optical quantum logic circuit.