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Sample records for monte carlo aplicada

  1. Monte Carlo Benchmark

    Energy Science and Technology Software Center (ESTSC)

    2010-10-20

    The "Monte Carlo Benchmark" (MCB) is intended to model the computatiional performance of Monte Carlo algorithms on parallel architectures. It models the solution of a simple heuristic transport equation using a Monte Carlo technique. The MCB employs typical features of Monte Carlo algorithms such as particle creation, particle tracking, tallying particle information, and particle destruction. Particles are also traded among processors using MPI calls.

  2. Monte Carlo Example Programs

    Energy Science and Technology Software Center (ESTSC)

    2006-05-09

    The Monte Carlo example programs VARHATOM and DMCATOM are two small, simple FORTRAN programs that illustrate the use of the Monte Carlo Mathematical technique for calculating the ground state energy of the hydrogen atom.

  3. Monte Carlo fundamentals

    SciTech Connect

    Brown, F.B.; Sutton, T.M.

    1996-02-01

    This report is composed of the lecture notes from the first half of a 32-hour graduate-level course on Monte Carlo methods offered at KAPL. These notes, prepared by two of the principle developers of KAPL`s RACER Monte Carlo code, cover the fundamental theory, concepts, and practices for Monte Carlo analysis. In particular, a thorough grounding in the basic fundamentals of Monte Carlo methods is presented, including random number generation, random sampling, the Monte Carlo approach to solving transport problems, computational geometry, collision physics, tallies, and eigenvalue calculations. Furthermore, modern computational algorithms for vector and parallel approaches to Monte Carlo calculations are covered in detail, including fundamental parallel and vector concepts, the event-based algorithm, master/slave schemes, parallel scaling laws, and portability issues.

  4. MORSE Monte Carlo code

    SciTech Connect

    Cramer, S.N.

    1984-01-01

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

  5. Monte Carlo variance reduction

    NASA Technical Reports Server (NTRS)

    Byrn, N. R.

    1980-01-01

    Computer program incorporates technique that reduces variance of forward Monte Carlo method for given amount of computer time in determining radiation environment in complex organic and inorganic systems exposed to significant amounts of radiation.

  6. Monte Carlo Event Generators

    NASA Astrophysics Data System (ADS)

    Dytman, Steven

    2011-10-01

    Every neutrino experiment requires a Monte Carlo event generator for various purposes. Historically, each series of experiments developed their own code which tuned to their needs. Modern experiments would benefit from a universal code (e.g. PYTHIA) which would allow more direct comparison between experiments. GENIE attempts to be that code. This paper compares most commonly used codes and provides some details of GENIE.

  7. Monte Carlo portal dosimetry

    SciTech Connect

    Chin, P.W. . E-mail: mary.chin@physics.org

    2005-10-15

    This project developed a solution for verifying external photon beam radiotherapy. The solution is based on a calibration chain for deriving portal dose maps from acquired portal images, and a calculation framework for predicting portal dose maps. Quantitative comparison between acquired and predicted portal dose maps accomplishes both geometric (patient positioning with respect to the beam) and dosimetric (two-dimensional fluence distribution of the beam) verifications. A disagreement would indicate that beam delivery had not been according to plan. The solution addresses the clinical need for verifying radiotherapy both pretreatment (without the patient in the beam) and on treatment (with the patient in the beam). Medical linear accelerators mounted with electronic portal imaging devices (EPIDs) were used to acquire portal images. Two types of EPIDs were investigated: the amorphous silicon (a-Si) and the scanning liquid ion chamber (SLIC). The EGSnrc family of Monte Carlo codes were used to predict portal dose maps by computer simulation of radiation transport in the beam-phantom-EPID configuration. Monte Carlo simulations have been implemented on several levels of high throughput computing (HTC), including the grid, to reduce computation time. The solution has been tested across the entire clinical range of gantry angle, beam size (5 cmx5 cm to 20 cmx20 cm), and beam-patient and patient-EPID separations (4 to 38 cm). In these tests of known beam-phantom-EPID configurations, agreement between acquired and predicted portal dose profiles was consistently within 2% of the central axis value. This Monte Carlo portal dosimetry solution therefore achieved combined versatility, accuracy, and speed not readily achievable by other techniques.

  8. Monte Carlo and quasi-Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Caflisch, Russel E.

    Monte Carlo is one of the most versatile and widely used numerical methods. Its convergence rate, O(N-1/2), is independent of dimension, which shows Monte Carlo to be very robust but also slow. This article presents an introduction to Monte Carlo methods for integration problems, including convergence theory, sampling methods and variance reduction techniques. Accelerated convergence for Monte Carlo quadrature is attained using quasi-random (also called low-discrepancy) sequences, which are a deterministic alternative to random or pseudo-random sequences. The points in a quasi-random sequence are correlated to provide greater uniformity. The resulting quadrature method, called quasi-Monte Carlo, has a convergence rate of approximately O((logN)kN-1). For quasi-Monte Carlo, both theoretical error estimates and practical limitations are presented. Although the emphasis in this article is on integration, Monte Carlo simulation of rarefied gas dynamics is also discussed. In the limit of small mean free path (that is, the fluid dynamic limit), Monte Carlo loses its effectiveness because the collisional distance is much less than the fluid dynamic length scale. Computational examples are presented throughout the text to illustrate the theory. A number of open problems are described.

  9. MCMini: Monte Carlo on GPGPU

    SciTech Connect

    Marcus, Ryan C.

    2012-07-25

    MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.

  10. Parallelizing Monte Carlo with PMC

    SciTech Connect

    Rathkopf, J.A.; Jones, T.R.; Nessett, D.M.; Stanberry, L.C.

    1994-11-01

    PMC (Parallel Monte Carlo) is a system of generic interface routines that allows easy porting of Monte Carlo packages of large-scale physics simulation codes to Massively Parallel Processor (MPP) computers. By loading various versions of PMC, simulation code developers can configure their codes to run in several modes: serial, Monte Carlo runs on the same processor as the rest of the code; parallel, Monte Carlo runs in parallel across many processors of the MPP with the rest of the code running on other MPP processor(s); distributed, Monte Carlo runs in parallel across many processors of the MPP with the rest of the code running on a different machine. This multi-mode approach allows maintenance of a single simulation code source regardless of the target machine. PMC handles passing of messages between nodes on the MPP, passing of messages between a different machine and the MPP, distributing work between nodes, and providing independent, reproducible sequences of random numbers. Several production codes have been parallelized under the PMC system. Excellent parallel efficiency in both the distributed and parallel modes results if sufficient workload is available per processor. Experiences with a Monte Carlo photonics demonstration code and a Monte Carlo neutronics package are described.

  11. Wormhole Hamiltonian Monte Carlo

    PubMed Central

    Lan, Shiwei; Streets, Jeffrey; Shahbaba, Babak

    2015-01-01

    In machine learning and statistics, probabilistic inference involving multimodal distributions is quite difficult. This is especially true in high dimensional problems, where most existing algorithms cannot easily move from one mode to another. To address this issue, we propose a novel Bayesian inference approach based on Markov Chain Monte Carlo. Our method can effectively sample from multimodal distributions, especially when the dimension is high and the modes are isolated. To this end, it exploits and modifies the Riemannian geometric properties of the target distribution to create wormholes connecting modes in order to facilitate moving between them. Further, our proposed method uses the regeneration technique in order to adapt the algorithm by identifying new modes and updating the network of wormholes without affecting the stationary distribution. To find new modes, as opposed to redis-covering those previously identified, we employ a novel mode searching algorithm that explores a residual energy function obtained by subtracting an approximate Gaussian mixture density (based on previously discovered modes) from the target density function. PMID:25861551

  12. Isotropic Monte Carlo Grain Growth

    Energy Science and Technology Software Center (ESTSC)

    2013-04-25

    IMCGG performs Monte Carlo simulations of normal grain growth in metals on a hexagonal grid in two dimensions with periodic boundary conditions. This may be performed with either an isotropic or a misorientation - and incliantion-dependent grain boundary energy.

  13. Quasi-Monte Carlo integration

    SciTech Connect

    Morokoff, W.J.; Caflisch, R.E.

    1995-12-01

    The standard Monte Carlo approach to evaluating multidimensional integrals using (pseudo)-random integration nodes is frequently used when quadrature methods are too difficult or expensive to implement. As an alternative to the random methods, it has been suggested that lower error and improved convergence may be obtained by replacing the pseudo-random sequences with more uniformly distributed sequences known as quasi-random. In this paper quasi-random (Halton, Sobol`, and Faure) and pseudo-random sequences are compared in computational experiments designed to determine the effects on convergence of certain properties of the integrand, including variance, variation, smoothness, and dimension. The results show that variation, which plays an important role in the theoretical upper bound given by the Koksma-Hlawka inequality, does not affect convergence, while variance, the determining factor in random Monte Carlo, is shown to provide a rough upper bound, but does not accurately predict performance. In general, quasi-Monte Carlo methods are superior to random Monte Carlo, but the advantage may be slight, particularly in high dimensions or for integrands that are not smooth. For discontinuous integrands, we derive a bound which shows that the exponent for algebraic decay of the integration error from quasi-Monte Carlo is only slightly larger than {1/2} in high dimensions. 21 refs., 6 figs., 5 tabs.

  14. Quasi-Monte Carlo Integration

    NASA Astrophysics Data System (ADS)

    Morokoff, William J.; Caflisch, Russel E.

    1995-12-01

    The standard Monte Carlo approach to evaluating multidimensional integrals using (pseudo)-random integration nodes is frequently used when quadrature methods are too difficult or expensive to implement. As an alternative to the random methods, it has been suggested that lower error and improved convergence may be obtained by replacing the pseudo-random sequences with more uniformly distributed sequences known as quasi-random. In this paper quasi-random (Halton, Sobol', and Faure) and pseudo-random sequences are compared in computational experiments designed to determine the effects on convergence of certain properties of the integrand, including variance, variation, smoothness, and dimension. The results show that variation, which plays an important role in the theoretical upper bound given by the Koksma-Hlawka inequality, does not affect convergence, while variance, the determining factor in random Monte Carlo, is shown to provide a rough upper bound, but does not accurately predict performance. In general, quasi-Monte Carlo methods are superior to random Monte Carlo, but the advantage may be slight, particularly in high dimensions or for integrands that are not smooth. For discontinuous integrands, we derive a bound which shows that the exponent for algebraic decay of the integration error from quasi-Monte Carlo is only slightly larger than {1}/{2} in high dimensions.

  15. Proton Upset Monte Carlo Simulation

    NASA Technical Reports Server (NTRS)

    O'Neill, Patrick M.; Kouba, Coy K.; Foster, Charles C.

    2009-01-01

    The Proton Upset Monte Carlo Simulation (PROPSET) program calculates the frequency of on-orbit upsets in computer chips (for given orbits such as Low Earth Orbit, Lunar Orbit, and the like) from proton bombardment based on the results of heavy ion testing alone. The software simulates the bombardment of modern microelectronic components (computer chips) with high-energy (.200 MeV) protons. The nuclear interaction of the proton with the silicon of the chip is modeled and nuclear fragments from this interaction are tracked using Monte Carlo techniques to produce statistically accurate predictions.

  16. Monte Carlo calculations of nuclei

    SciTech Connect

    Pieper, S.C.

    1997-10-01

    Nuclear many-body calculations have the complication of strong spin- and isospin-dependent potentials. In these lectures the author discusses the variational and Green`s function Monte Carlo techniques that have been developed to address this complication, and presents a few results.

  17. Multilevel sequential Monte Carlo samplers

    DOE PAGESBeta

    Beskos, Alexandros; Jasra, Ajay; Law, Kody; Tempone, Raul; Zhou, Yan

    2016-08-24

    Here, we study the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods and leading to a discretisation bias, with the step-size level hL. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretisation levelsmore » $${\\infty}$$ >h0>h1 ...>hL. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence of probability distributions. A sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. In conclusion, it is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context.« less

  18. Synchronous Parallel Kinetic Monte Carlo

    SciTech Connect

    Mart?nez, E; Marian, J; Kalos, M H

    2006-12-14

    A novel parallel kinetic Monte Carlo (kMC) algorithm formulated on the basis of perfect time synchronicity is presented. The algorithm provides an exact generalization of any standard serial kMC model and is trivially implemented in parallel architectures. We demonstrate the mathematical validity and parallel performance of the method by solving several well-understood problems in diffusion.

  19. Monte Carlo Simulation for Perusal and Practice.

    ERIC Educational Resources Information Center

    Brooks, Gordon P.; Barcikowski, Robert S.; Robey, Randall R.

    The meaningful investigation of many problems in statistics can be solved through Monte Carlo methods. Monte Carlo studies can help solve problems that are mathematically intractable through the analysis of random samples from populations whose characteristics are known to the researcher. Using Monte Carlo simulation, the values of a statistic are…

  20. Monte Carlo methods in ICF

    SciTech Connect

    Zimmerman, G.B.

    1997-06-24

    Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ion and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burns nd burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials.

  1. Shell model Monte Carlo methods

    SciTech Connect

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

    1996-10-01

    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 {gamma}-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs.

  2. The D0 Monte Carlo

    SciTech Connect

    Womersley, J. . Dept. of Physics)

    1992-10-01

    The D0 detector at the Fermilab Tevatron began its first data taking run in May 1992. For analysis of the expected 25 pb[sup [minus]1] data sample, roughly half a million simulated events will be needed. The GEANT-based Monte Carlo program used to generate these events is described, together with comparisons to test beam data. Some novel techniques used to speed up execution and simplify geometrical input are described.

  3. Extending canonical Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Velazquez, L.; Curilef, S.

    2010-02-01

    In this paper, we discuss the implications of a recently obtained equilibrium fluctuation-dissipation relation for the extension of the available Monte Carlo methods on the basis of the consideration of the Gibbs canonical ensemble to account for the existence of an anomalous regime with negative heat capacities C < 0. The resulting framework appears to be a suitable generalization of the methodology associated with the so-called dynamical ensemble, which is applied to the extension of two well-known Monte Carlo methods: the Metropolis importance sampling and the Swendsen-Wang cluster algorithm. These Monte Carlo algorithms are employed to study the anomalous thermodynamic behavior of the Potts models with many spin states q defined on a d-dimensional hypercubic lattice with periodic boundary conditions, which successfully reduce the exponential divergence of the decorrelation time τ with increase of the system size N to a weak power-law divergence \\tau \\propto N^{\\alpha } with α≈0.2 for the particular case of the 2D ten-state Potts model.

  4. Compressible generalized hybrid Monte Carlo

    NASA Astrophysics Data System (ADS)

    Fang, Youhan; Sanz-Serna, J. M.; Skeel, Robert D.

    2014-05-01

    One of the most demanding calculations is to generate random samples from a specified probability distribution (usually with an unknown normalizing prefactor) in a high-dimensional configuration space. One often has to resort to using a Markov chain Monte Carlo method, which converges only in the limit to the prescribed distribution. Such methods typically inch through configuration space step by step, with acceptance of a step based on a Metropolis(-Hastings) criterion. An acceptance rate of 100% is possible in principle by embedding configuration space in a higher dimensional phase space and using ordinary differential equations. In practice, numerical integrators must be used, lowering the acceptance rate. This is the essence of hybrid Monte Carlo methods. Presented is a general framework for constructing such methods under relaxed conditions: the only geometric property needed is (weakened) reversibility; volume preservation is not needed. The possibilities are illustrated by deriving a couple of explicit hybrid Monte Carlo methods, one based on barrier-lowering variable-metric dynamics and another based on isokinetic dynamics.

  5. Multidimensional stochastic approximation Monte Carlo.

    PubMed

    Zablotskiy, Sergey V; Ivanov, Victor A; Paul, Wolfgang

    2016-06-01

    Stochastic Approximation Monte Carlo (SAMC) has been established as a mathematically founded powerful flat-histogram Monte Carlo method, used to determine the density of states, g(E), of a model system. We show here how it can be generalized for the determination of multidimensional probability distributions (or equivalently densities of states) of macroscopic or mesoscopic variables defined on the space of microstates of a statistical mechanical system. This establishes this method as a systematic way for coarse graining a model system, or, in other words, for performing a renormalization group step on a model. We discuss the formulation of the Kadanoff block spin transformation and the coarse-graining procedure for polymer models in this language. We also apply it to a standard case in the literature of two-dimensional densities of states, where two competing energetic effects are present g(E_{1},E_{2}). We show when and why care has to be exercised when obtaining the microcanonical density of states g(E_{1}+E_{2}) from g(E_{1},E_{2}). PMID:27415383

  6. Monte Carlo surface flux tallies

    SciTech Connect

    Favorite, Jeffrey A

    2010-11-19

    Particle fluxes on surfaces are difficult to calculate with Monte Carlo codes because the score requires a division by the surface-crossing angle cosine, and grazing angles lead to inaccuracies. We revisit the standard practice of dividing by half of a cosine 'cutoff' for particles whose surface-crossing cosines are below the cutoff. The theory behind this approximation is sound, but the application of the theory to all possible situations does not account for two implicit assumptions: (1) the grazing band must be symmetric about 0, and (2) a single linear expansion for the angular flux must be applied in the entire grazing band. These assumptions are violated in common circumstances; for example, for separate in-going and out-going flux tallies on internal surfaces, and for out-going flux tallies on external surfaces. In some situations, dividing by two-thirds of the cosine cutoff is more appropriate. If users were able to control both the cosine cutoff and the substitute value, they could use these parameters to make accurate surface flux tallies. The procedure is demonstrated in a test problem in which Monte Carlo surface fluxes in cosine bins are converted to angular fluxes and compared with the results of a discrete ordinates calculation.

  7. Multidimensional stochastic approximation Monte Carlo

    NASA Astrophysics Data System (ADS)

    Zablotskiy, Sergey V.; Ivanov, Victor A.; Paul, Wolfgang

    2016-06-01

    Stochastic Approximation Monte Carlo (SAMC) has been established as a mathematically founded powerful flat-histogram Monte Carlo method, used to determine the density of states, g (E ) , of a model system. We show here how it can be generalized for the determination of multidimensional probability distributions (or equivalently densities of states) of macroscopic or mesoscopic variables defined on the space of microstates of a statistical mechanical system. This establishes this method as a systematic way for coarse graining a model system, or, in other words, for performing a renormalization group step on a model. We discuss the formulation of the Kadanoff block spin transformation and the coarse-graining procedure for polymer models in this language. We also apply it to a standard case in the literature of two-dimensional densities of states, where two competing energetic effects are present g (E1,E2) . We show when and why care has to be exercised when obtaining the microcanonical density of states g (E1+E2) from g (E1,E2) .

  8. 1-D EQUILIBRIUM DISCRETE DIFFUSION MONTE CARLO

    SciTech Connect

    T. EVANS; ET AL

    2000-08-01

    We present a new hybrid Monte Carlo method for 1-D equilibrium diffusion problems in which the radiation field coexists with matter in local thermodynamic equilibrium. This method, the Equilibrium Discrete Diffusion Monte Carlo (EqDDMC) method, combines Monte Carlo particles with spatially discrete diffusion solutions. We verify the EqDDMC method with computational results from three slab problems. The EqDDMC method represents an incremental step toward applying this hybrid methodology to non-equilibrium diffusion, where it could be simultaneously coupled to Monte Carlo transport.

  9. Monte Carlo Shower Counter Studies

    NASA Technical Reports Server (NTRS)

    Snyder, H. David

    1991-01-01

    Activities and accomplishments related to the Monte Carlo shower counter studies are summarized. A tape of the VMS version of the GEANT software was obtained and installed on the central computer at Gallaudet University. Due to difficulties encountered in updating this VMS version, a decision was made to switch to the UNIX version of the package. This version was installed and used to generate the set of data files currently accessed by various analysis programs. The GEANT software was used to write files of data for positron and proton showers. Showers were simulated for a detector consisting of 50 alternating layers of lead and scintillator. Each file consisted of 1000 events at each of the following energies: 0.1, 0.5, 2.0, 10, 44, and 200 GeV. Data analysis activities related to clustering, chi square, and likelihood analyses are summarized. Source code for the GEANT user subprograms and data analysis programs are provided along with example data plots.

  10. Improved Monte Carlo Renormalization Group Method

    DOE R&D Accomplishments Database

    Gupta, R.; Wilson, K. G.; Umrigar, C.

    1985-01-01

    An extensive program to analyze critical systems using an Improved Monte Carlo Renormalization Group Method (IMCRG) being undertaken at LANL and Cornell is described. Here we first briefly review the method and then list some of the topics being investigated.

  11. Monte Carlo Ion Transport Analysis Code.

    Energy Science and Technology Software Center (ESTSC)

    2009-04-15

    Version: 00 TRIPOS is a versatile Monte Carlo ion transport analysis code. It has been applied to the treatment of both surface and bulk radiation effects. The media considered is composed of multilayer polyatomic materials.

  12. Monte Carlo Transport for Electron Thermal Transport

    NASA Astrophysics Data System (ADS)

    Chenhall, Jeffrey; Cao, Duc; Moses, Gregory

    2015-11-01

    The iSNB (implicit Schurtz Nicolai Busquet multigroup electron thermal transport method of Cao et al. is adapted into a Monte Carlo transport method in order to better model the effects of non-local behavior. The end goal is a hybrid transport-diffusion method that combines Monte Carlo Transport with a discrete diffusion Monte Carlo (DDMC). The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the method will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.

  13. Extra Chance Generalized Hybrid Monte Carlo

    NASA Astrophysics Data System (ADS)

    Campos, Cédric M.; Sanz-Serna, J. M.

    2015-01-01

    We study a method, Extra Chance Generalized Hybrid Monte Carlo, to avoid rejections in the Hybrid Monte Carlo method and related algorithms. In the spirit of delayed rejection, whenever a rejection would occur, extra work is done to find a fresh proposal that, hopefully, may be accepted. We present experiments that clearly indicate that the additional work per sample carried out in the extra chance approach clearly pays in terms of the quality of the samples generated.

  14. Approaching chemical accuracy with quantum Monte Carlo.

    PubMed

    Petruzielo, F R; Toulouse, Julien; Umrigar, C J

    2012-03-28

    A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol. Optimizing the orbitals within variational Monte Carlo improves the agreement between diffusion Monte Carlo and experiment, reducing the mean absolute deviation to 2.1 kcal/mol. Moving beyond a single determinant Slater-Jastrow trial wavefunction, diffusion Monte Carlo with a small complete active space Slater-Jastrow trial wavefunction results in near chemical accuracy. In this case, the mean absolute deviation from experimental atomization energies is 1.2 kcal/mol. It is shown from calculations on systems containing phosphorus that the accuracy can be further improved by employing a larger active space. PMID:22462844

  15. Quantum Monte Carlo calculations of light nuclei

    SciTech Connect

    Pieper, S.C.

    1998-12-01

    Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to eight nucleons. We have computed the ground and a few excited states of all such nuclei with Greens function Monte Carlo (GFMC) and all of the experimentally known excited states using variational Monte Carlo (VMC). The GFMC calculations show that for a given Hamiltonian, the VMC calculations of excitation spectra are reliable, but the VMC ground-state energies are significantly above the exact values. We find that the Hamiltonian we are using (which was developed based on {sup 3}H,{sup 4}He, and nuclear matter calculations) underpredicts the binding energy of p-shell nuclei. However our results for excitation spectra are very good and one can see both shell-model and collective spectra resulting from fundamental many-nucleon calculations. Possible improvements in the three-nucleon potential are also be discussed. {copyright} {ital 1998 American Institute of Physics.}

  16. Quantum Monte Carlo calculations of light nuclei

    SciTech Connect

    Pieper, Steven C.

    1998-12-21

    Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to eight nucleons. We have computed the ground and a few excited states of all such nuclei with Greens function Monte Carlo (GFMC) and all of the experimentally known excited states using variational Monte Carlo (VMC). The GFMC calculations show that for a given Hamiltonian, the VMC calculations of excitation spectra are reliable, but the VMC ground-state energies are significantly above the exact values. We find that the Hamiltonian we are using (which was developed based on {sup 3}H,{sup 4}He, and nuclear matter calculations) underpredicts the binding energy of p-shell nuclei. However our results for excitation spectra are very good and one can see both shell-model and collective spectra resulting from fundamental many-nucleon calculations. Possible improvements in the three-nucleon potential are also be discussed.

  17. Quantum Monte Carlo calculations of light nuclei.

    SciTech Connect

    Pieper, S. C.

    1998-08-25

    Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to eight nucleons. We have computed the ground and a few excited states of all such nuclei with Greens function Monte Carlo (GFMC) and all of the experimentally known excited states using variational Monte Carlo (VMC). The GFMC calculations show that for a given Hamiltonian, the VMC calculations of excitation spectra are reliable, but the VMC ground-state energies are significantly above the exact values. We find that the Hamiltonian we are using (which was developed based on {sup 3}H, {sup 4}He, and nuclear matter calculations) underpredicts the binding energy of p-shell nuclei. However our results for excitation spectra are very good and one can see both shell-model and collective spectra resulting from fundamental many-nucleon calculations. Possible improvements in the three-nucleon potential are also be discussed.

  18. Quantum speedup of Monte Carlo methods

    PubMed Central

    Montanaro, Ashley

    2015-01-01

    Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

  19. Spatial Correlations in Monte Carlo Criticality Simulations

    NASA Astrophysics Data System (ADS)

    Dumonteil, E.; Malvagi, F.; Zoia, A.; Mazzolo, A.; Artusio, D.; Dieudonné, C.; De Mulatier, C.

    2014-06-01

    Temporal correlations arising in Monte Carlo criticality codes have focused the attention of both developers and practitioners for a long time. Those correlations affects the evaluation of tallies of loosely coupled systems, where the system's typical size is very large compared to the diffusion/absorption length scale of the neutrons. These time correlations are closely related to spatial correlations, both variables being linked by the transport equation. Therefore this paper addresses the question of diagnosing spatial correlations in Monte Carlo criticality simulations. In that aim, we will propose a spatial correlation function well suited to Monte Carlo simulations, and show its use while simulating a fuel pin-cell. The results will be discussed, modeled and interpreted using the tools of branching processes of statistical mechanics. A mechanism called "neutron clustering", affecting simulations, will be discussed in this frame.

  20. Fast quantum Monte Carlo on a GPU

    NASA Astrophysics Data System (ADS)

    Lutsyshyn, Y.

    2015-02-01

    We present a scheme for the parallelization of quantum Monte Carlo method on graphical processing units, focusing on variational Monte Carlo simulation of bosonic systems. We use asynchronous execution schemes with shared memory persistence, and obtain an excellent utilization of the accelerator. The CUDA code is provided along with a package that simulates liquid helium-4. The program was benchmarked on several models of Nvidia GPU, including Fermi GTX560 and M2090, and the Kepler architecture K20 GPU. Special optimization was developed for the Kepler cards, including placement of data structures in the register space of the Kepler GPUs. Kepler-specific optimization is discussed.

  1. Interaction picture density matrix quantum Monte Carlo

    SciTech Connect

    Malone, Fionn D. Lee, D. K. K.; Foulkes, W. M. C.; Blunt, N. S.; Shepherd, James J.; Spencer, J. S.

    2015-07-28

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

  2. Geodesic Monte Carlo on Embedded Manifolds.

    PubMed

    Byrne, Simon; Girolami, Mark

    2013-12-01

    Markov chain Monte Carlo methods explicitly defined on the manifold of probability distributions have recently been established. These methods are constructed from diffusions across the manifold and the solution of the equations describing geodesic flows in the Hamilton-Jacobi representation. This paper takes the differential geometric basis of Markov chain Monte Carlo further by considering methods to simulate from probability distributions that themselves are defined on a manifold, with common examples being classes of distributions describing directional statistics. Proposal mechanisms are developed based on the geodesic flows over the manifolds of support for the distributions, and illustrative examples are provided for the hypersphere and Stiefel manifold of orthonormal matrices. PMID:25309024

  3. Monte Carlo dose computation for IMRT optimization*

    NASA Astrophysics Data System (ADS)

    Laub, W.; Alber, M.; Birkner, M.; Nüsslin, F.

    2000-07-01

    A method which combines the accuracy of Monte Carlo dose calculation with a finite size pencil-beam based intensity modulation optimization is presented. The pencil-beam algorithm is employed to compute the fluence element updates for a converging sequence of Monte Carlo dose distributions. The combination is shown to improve results over the pencil-beam based optimization in a lung tumour case and a head and neck case. Inhomogeneity effects like a broader penumbra and dose build-up regions can be compensated for by intensity modulation.

  4. Monte Carlo simulation of neutron scattering instruments

    SciTech Connect

    Seeger, P.A.

    1995-12-31

    A library of Monte Carlo subroutines has been developed for the purpose of design of neutron scattering instruments. Using small-angle scattering as an example, the philosophy and structure of the library are described and the programs are used to compare instruments at continuous wave (CW) and long-pulse spallation source (LPSS) neutron facilities. The Monte Carlo results give a count-rate gain of a factor between 2 and 4 using time-of-flight analysis. This is comparable to scaling arguments based on the ratio of wavelength bandwidth to resolution width.

  5. Monte Carlo simulation of an expanding gas

    NASA Technical Reports Server (NTRS)

    Boyd, Iain D.

    1989-01-01

    By application of simple computer graphics techniques, the statistical performance of two Monte Carlo methods used in the simulation of rarefied gas flows are assessed. Specifically, two direct simulation Monte Carlo (DSMC) methods developed by Bird and Nanbu are considered. The graphics techniques are found to be of great benefit in the reduction and interpretation of the large volume of data generated, thus enabling important conclusions to be drawn about the simulation results. Hence, it is discovered that the method of Nanbu suffers from increased statistical fluctuations, thereby prohibiting its use in the solution of practical problems.

  6. Geodesic Monte Carlo on Embedded Manifolds

    PubMed Central

    Byrne, Simon; Girolami, Mark

    2013-01-01

    Markov chain Monte Carlo methods explicitly defined on the manifold of probability distributions have recently been established. These methods are constructed from diffusions across the manifold and the solution of the equations describing geodesic flows in the Hamilton–Jacobi representation. This paper takes the differential geometric basis of Markov chain Monte Carlo further by considering methods to simulate from probability distributions that themselves are defined on a manifold, with common examples being classes of distributions describing directional statistics. Proposal mechanisms are developed based on the geodesic flows over the manifolds of support for the distributions, and illustrative examples are provided for the hypersphere and Stiefel manifold of orthonormal matrices. PMID:25309024

  7. A quasi-Monte Carlo Metropolis algorithm

    PubMed Central

    Owen, Art B.; Tribble, Seth D.

    2005-01-01

    This work presents a version of the Metropolis–Hastings algorithm using quasi-Monte Carlo inputs. We prove that the method yields consistent estimates in some problems with finite state spaces and completely uniformly distributed inputs. In some numerical examples, the proposed method is much more accurate than ordinary Metropolis–Hastings sampling. PMID:15956207

  8. Monte Carlo methods in genetic analysis

    SciTech Connect

    Lin, Shili

    1996-12-31

    Many genetic analyses require computation of probabilities and likelihoods of pedigree data. With more and more genetic marker data deriving from new DNA technologies becoming available to researchers, exact computations are often formidable with standard statistical methods and computational algorithms. The desire to utilize as much available data as possible, coupled with complexities of realistic genetic models, push traditional approaches to their limits. These methods encounter severe methodological and computational challenges, even with the aid of advanced computing technology. Monte Carlo methods are therefore increasingly being explored as practical techniques for estimating these probabilities and likelihoods. This paper reviews the basic elements of the Markov chain Monte Carlo method and the method of sequential imputation, with an emphasis upon their applicability to genetic analysis. Three areas of applications are presented to demonstrate the versatility of Markov chain Monte Carlo for different types of genetic problems. A multilocus linkage analysis example is also presented to illustrate the sequential imputation method. Finally, important statistical issues of Markov chain Monte Carlo and sequential imputation, some of which are unique to genetic data, are discussed, and current solutions are outlined. 72 refs.

  9. Structural Reliability and Monte Carlo Simulation.

    ERIC Educational Resources Information Center

    Laumakis, P. J.; Harlow, G.

    2002-01-01

    Analyzes a simple boom structure and assesses its reliability using elementary engineering mechanics. Demonstrates the power and utility of Monte-Carlo simulation by showing that such a simulation can be implemented more readily with results that compare favorably to the theoretical calculations. (Author/MM)

  10. MCMAC: Monte Carlo Merger Analysis Code

    NASA Astrophysics Data System (ADS)

    Dawson, William A.

    2014-07-01

    Monte Carlo Merger Analysis Code (MCMAC) aids in the study of merging clusters. It takes observed priors on each subcluster's mass, radial velocity, and projected separation, draws randomly from those priors, and uses them in a analytic model to get posterior PDF's for merger dynamic properties of interest (e.g. collision velocity, time since collision).

  11. A comparison of Monte Carlo generators

    NASA Astrophysics Data System (ADS)

    Golan, Tomasz

    2015-05-01

    A comparison of GENIE, NEUT, NUANCE, and NuWro Monte Carlo neutrino event generators is presented using a set of four observables: protons multiplicity, total visible energy, most energetic proton momentum, and π+ two-dimensional energy vs cosine distribution.

  12. Monte Carlo simulations of lattice gauge theories

    SciTech Connect

    Rebbi, C

    1980-02-01

    Monte Carlo simulations done for four-dimensional lattice gauge systems are described, where the gauge group is one of the following: U(1); SU(2); Z/sub N/, i.e., the subgroup of U(1) consisting of the elements e 2..pi..in/N with integer n and N; the eight-element group of quaternions, Q; the 24- and 48-element subgroups of SU(2), denoted by T and O, which reduce to the rotation groups of the tetrahedron and the octahedron when their centers Z/sub 2/, are factored out. All of these groups can be considered subgroups of SU(2) and a common normalization was used for the action. The following types of Monte Carlo experiments are considered: simulations of a thermal cycle, where the temperature of the system is varied slightly every few Monte Carlo iterations and the internal energy is measured; mixed-phase runs, where several Monte Carlo iterations are done at a few temperatures near a phase transition starting with a lattice which is half ordered and half disordered; measurements of averages of Wilson factors for loops of different shape. 5 figures, 1 table. (RWR)

  13. A comparison of Monte Carlo generators

    SciTech Connect

    Golan, Tomasz

    2015-05-15

    A comparison of GENIE, NEUT, NUANCE, and NuWro Monte Carlo neutrino event generators is presented using a set of four observables: protons multiplicity, total visible energy, most energetic proton momentum, and π{sup +} two-dimensional energy vs cosine distribution.

  14. Scalable Domain Decomposed Monte Carlo Particle Transport

    SciTech Connect

    O'Brien, Matthew Joseph

    2013-12-05

    In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation.

  15. Quantum Monte Carlo calculations of light nuclei.

    SciTech Connect

    Pieper, S. C.; Physics

    2008-01-01

    Variational Monte Carlo and Green's function Monte Carlo are powerful tools for cal- culations of properties of light nuclei using realistic two-nucleon (NN) and three-nucleon (NNN) potentials. Recently the GFMC method has been extended to multiple states with the same quantum numbers. The combination of the Argonne v18 two-nucleon and Illinois-2 three-nucleon potentials gives a good prediction of many energies of nuclei up to 12 C. A number of other recent results are presented: comparison of binding energies with those obtained by the no-core shell model; the incompatibility of modern nuclear Hamiltonians with a bound tetra-neutron; difficulties in computing RMS radii of very weakly bound nuclei, such as 6He; center-of-mass effects on spectroscopic factors; and the possible use of an artificial external well in calculations of neutron-rich isotopes.

  16. Status of Monte Carlo at Los Alamos

    SciTech Connect

    Thompson, W.L.; Cashwell, E.D.

    1980-01-01

    At Los Alamos the early work of Fermi, von Neumann, and Ulam has been developed and supplemented by many followers, notably Cashwell and Everett, and the main product today is the continuous-energy, general-purpose, generalized-geometry, time-dependent, coupled neutron-photon transport code called MCNP. The Los Alamos Monte Carlo research and development effort is concentrated in Group X-6. MCNP treats an arbitrary three-dimensional configuration of arbitrary materials in geometric cells bounded by first- and second-degree surfaces and some fourth-degree surfaces (elliptical tori). Monte Carlo has evolved into perhaps the main method for radiation transport calculations at Los Alamos. MCNP is used in every technical division at the Laboratory by over 130 users about 600 times a month accounting for nearly 200 hours of CDC-7600 time.

  17. An enhanced Monte Carlo outlier detection method.

    PubMed

    Zhang, Liangxiao; Li, Peiwu; Mao, Jin; Ma, Fei; Ding, Xiaoxia; Zhang, Qi

    2015-09-30

    Outlier detection is crucial in building a highly predictive model. In this study, we proposed an enhanced Monte Carlo outlier detection method by establishing cross-prediction models based on determinate normal samples and analyzing the distribution of prediction errors individually for dubious samples. One simulated and three real datasets were used to illustrate and validate the performance of our method, and the results indicated that this method outperformed Monte Carlo outlier detection in outlier diagnosis. After these outliers were removed, the value of validation by Kovats retention indices and the root mean square error of prediction decreased from 3.195 to 1.655, and the average cross-validation prediction error decreased from 2.0341 to 1.2780. This method helps establish a good model by eliminating outliers. © 2015 Wiley Periodicals, Inc. PMID:26226927

  18. Interaction picture density matrix quantum Monte Carlo.

    PubMed

    Malone, Fionn D; Blunt, N S; Shepherd, James J; Lee, D K K; Spencer, J S; Foulkes, W M C

    2015-07-28

    The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible. PMID:26233116

  19. Quantum Monte Carlo calculations for carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Luu, Thomas; Lähde, Timo A.

    2016-04-01

    We show how lattice quantum Monte Carlo can be applied to the 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. Our lattice Hamiltonian is closely related to the hexagonal Hubbard model augmented by a long-range electron-electron interaction. We apply our method to the single-quasiparticle spectrum of the (3,3) armchair nanotube configuration, and consider the effects of strong electron-electron correlations. Our approach is equally applicable to other nanotubes, as well as to other carbon nanostructures. We benchmark our Monte Carlo calculations against the two- and four-site Hubbard models, where a direct numerical solution is feasible.

  20. Status of Monte Carlo at Los Alamos

    SciTech Connect

    Thompson, W.L.; Cashwell, E.D.; Godfrey, T.N.K.; Schrandt, R.G.; Deutsch, O.L.; Booth, T.E.

    1980-05-01

    Four papers were presented by Group X-6 on April 22, 1980, at the Oak Ridge Radiation Shielding Information Center (RSIC) Seminar-Workshop on Theory and Applications of Monte Carlo Methods. These papers are combined into one report for convenience and because they are related to each other. The first paper (by Thompson and Cashwell) is a general survey about X-6 and MCNP and is an introduction to the other three papers. It can also serve as a resume of X-6. The second paper (by Godfrey) explains some of the details of geometry specification in MCNP. The third paper (by Cashwell and Schrandt) illustrates calculating flux at a point with MCNP; in particular, the once-more-collided flux estimator is demonstrated. Finally, the fourth paper (by Thompson, Deutsch, and Booth) is a tutorial on some variance-reduction techniques. It should be required for a fledging Monte Carlo practitioner.

  1. Monte Carlo Methods in the Physical Sciences

    SciTech Connect

    Kalos, M H

    2007-06-06

    I will review the role that Monte Carlo methods play in the physical sciences. They are very widely used for a number of reasons: they permit the rapid and faithful transformation of a natural or model stochastic process into a computer code. They are powerful numerical methods for treating the many-dimensional problems that derive from important physical systems. Finally, many of the methods naturally permit the use of modern parallel computers in efficient ways. In the presentation, I will emphasize four aspects of the computations: whether or not the computation derives from a natural or model stochastic process; whether the system under study is highly idealized or realistic; whether the Monte Carlo methodology is straightforward or mathematically sophisticated; and finally, the scientific role of the computation.

  2. Fast Lattice Monte Carlo Simulations of Polymers

    NASA Astrophysics Data System (ADS)

    Wang, Qiang; Zhang, Pengfei

    2014-03-01

    The recently proposed fast lattice Monte Carlo (FLMC) simulations (with multiple occupancy of lattice sites (MOLS) and Kronecker δ-function interactions) give much faster/better sampling of configuration space than both off-lattice molecular simulations (with pair-potential calculations) and conventional lattice Monte Carlo simulations (with self- and mutual-avoiding walk and nearest-neighbor interactions) of polymers.[1] Quantitative coarse-graining of polymeric systems can also be performed using lattice models with MOLS.[2] Here we use several model systems, including polymer melts, solutions, blends, as well as confined and/or grafted polymers, to demonstrate the great advantages of FLMC simulations in the study of equilibrium properties of polymers.

  3. Monte-Carlo Opening Books for Amazons

    NASA Astrophysics Data System (ADS)

    Kloetzer, Julien

    Automatically creating opening books is a natural step towards the building of strong game-playing programs, especially when there is little available knowledge about the game. However, while recent popular Monte-Carlo Tree-Search programs showed strong results for various games, we show here that programs based on such methods cannot efficiently use opening books created using algorithms based on minimax. To overcome this issue, we propose to use an MCTS-based technique, Meta-MCTS, to create such opening books. This method, while requiring some tuning to arrive at the best opening book possible, shows promising results to create an opening book for the game of the Amazons, even if this is at the cost of removing its Monte-Carlo part.

  4. Monte Carlo modeling of exospheric bodies - Mercury

    NASA Technical Reports Server (NTRS)

    Smith, G. R.; Broadfoot, A. L.; Wallace, L.; Shemansky, D. E.

    1978-01-01

    In order to study the interaction with the surface, a Monte Carlo program is developed to determine the distribution with altitude as well as the global distribution of density at the surface in a single operation. The analysis presented shows that the appropriate source distribution should be Maxwell-Boltzmann flux if the particles in the distribution are to be treated as components of flux. Monte Carlo calculations with a Maxwell-Boltzmann flux source are compared with Mariner 10 UV spectrometer data. Results indicate that the presently operating models are not capable of fitting the observed Mercury exosphere. It is suggested that an atmosphere calculated with a barometric source distribution is suitable for more realistic future exospheric models.

  5. Inhomogeneous Monte Carlo simulations of dermoscopic spectroscopy

    NASA Astrophysics Data System (ADS)

    Gareau, Daniel S.; Li, Ting; Jacques, Steven; Krueger, James

    2012-03-01

    Clinical skin-lesion diagnosis uses dermoscopy: 10X epiluminescence microscopy. Skin appearance ranges from black to white with shades of blue, red, gray and orange. Color is an important diagnostic criteria for diseases including melanoma. Melanin and blood content and distribution impact the diffuse spectral remittance (300-1000nm). Skin layers: immersion medium, stratum corneum, spinous epidermis, basal epidermis and dermis as well as laterally asymmetric features (eg. melanocytic invasion) were modeled in an inhomogeneous Monte Carlo model.

  6. Monte Carlo simulation of Alaska wolf survival

    NASA Astrophysics Data System (ADS)

    Feingold, S. J.

    1996-02-01

    Alaskan wolves live in a harsh climate and are hunted intensively. Penna's biological aging code, using Monte Carlo methods, has been adapted to simulate wolf survival. It was run on the case in which hunting causes the disruption of wolves' social structure. Social disruption was shown to increase the number of deaths occurring at a given level of hunting. For high levels of social disruption, the population did not survive.

  7. Linear-scaling quantum Monte Carlo calculations.

    PubMed

    Williamson, A J; Hood, R Q; Grossman, J C

    2001-12-10

    A method is presented for using truncated, maximally localized Wannier functions to introduce sparsity into the Slater determinant part of the trial wave function in quantum Monte Carlo calculations. When combined with an efficient numerical evaluation of these localized orbitals, the dominant cost in the calculation, namely, the evaluation of the Slater determinant, scales linearly with system size. This technique is applied to accurate total energy calculation of hydrogenated silicon clusters and carbon fullerenes containing 20-1000 valence electrons. PMID:11736525

  8. Applications of Maxent to quantum Monte Carlo

    SciTech Connect

    Silver, R.N.; Sivia, D.S.; Gubernatis, J.E. ); Jarrell, M. . Dept. of Physics)

    1990-01-01

    We consider the application of maximum entropy methods to the analysis of data produced by computer simulations. The focus is the calculation of the dynamical properties of quantum many-body systems by Monte Carlo methods, which is termed the Analytical Continuation Problem.'' For the Anderson model of dilute magnetic impurities in metals, we obtain spectral functions and transport coefficients which obey Kondo Universality.'' 24 refs., 7 figs.

  9. Numerical reproducibility for implicit Monte Carlo simulations

    SciTech Connect

    Cleveland, M.; Brunner, T.; Gentile, N.

    2013-07-01

    We describe and compare different approaches for achieving numerical reproducibility in photon Monte Carlo simulations. Reproducibility is desirable for code verification, testing, and debugging. Parallelism creates a unique problem for achieving reproducibility in Monte Carlo simulations because it changes the order in which values are summed. This is a numerical problem because double precision arithmetic is not associative. In [1], a way of eliminating this roundoff error using integer tallies was described. This approach successfully achieves reproducibility at the cost of lost accuracy by rounding double precision numbers to fewer significant digits. This integer approach, and other extended reproducibility techniques, are described and compared in this work. Increased precision alone is not enough to ensure reproducibility of photon Monte Carlo simulations. A non-arbitrary precision approaches required a varying degree of rounding to achieve reproducibility. For the problems investigated in this work double precision global accuracy was achievable by using 100 bits of precision or greater on all unordered sums which where subsequently rounded to double precision at the end of every time-step. (authors)

  10. jTracker and Monte Carlo Comparison

    NASA Astrophysics Data System (ADS)

    Selensky, Lauren; SeaQuest/E906 Collaboration

    2015-10-01

    SeaQuest is designed to observe the characteristics and behavior of `sea-quarks' in a proton by reconstructing them from the subatomic particles produced in a collision. The 120 GeV beam from the main injector collides with a fixed target and then passes through a series of detectors which records information about the particles produced in the collision. However, this data becomes meaningful only after it has been processed, stored, analyzed, and interpreted. Several programs are involved in this process. jTracker (sqerp) reads wire or hodoscope hits and reconstructs the tracks of potential dimuon pairs from a run, and Geant4 Monte Carlo simulates dimuon production and background noise from the beam. During track reconstruction, an event must meet the criteria set by the tracker to be considered a viable dimuon pair; this ensures that relevant data is retained. As a check, a comparison between a new version of jTracker and Monte Carlo was made in order to see how accurately jTracker could reconstruct the events created by Monte Carlo. In this presentation, the results of the inquest and their potential effects on the programming will be shown. This work is supported by U.S. DOE MENP Grant DE-FG02-03ER41243.

  11. Monte Carlo dose mapping on deforming anatomy

    NASA Astrophysics Data System (ADS)

    Zhong, Hualiang; Siebers, Jeffrey V.

    2009-10-01

    This paper proposes a Monte Carlo-based energy and mass congruent mapping (EMCM) method to calculate the dose on deforming anatomy. Different from dose interpolation methods, EMCM separately maps each voxel's deposited energy and mass from a source image to a reference image with a displacement vector field (DVF) generated by deformable image registration (DIR). EMCM was compared with other dose mapping methods: energy-based dose interpolation (EBDI) and trilinear dose interpolation (TDI). These methods were implemented in EGSnrc/DOSXYZnrc, validated using a numerical deformable phantom and compared for clinical CT images. On the numerical phantom with an analytically invertible deformation map, EMCM mapped the dose exactly the same as its analytic solution, while EBDI and TDI had average dose errors of 2.5% and 6.0%. For a lung patient's IMRT treatment plan, EBDI and TDI differed from EMCM by 1.96% and 7.3% in the lung patient's entire dose region, respectively. As a 4D Monte Carlo dose calculation technique, EMCM is accurate and its speed is comparable to 3D Monte Carlo simulation. This method may serve as a valuable tool for accurate dose accumulation as well as for 4D dosimetry QA.

  12. Path Integral Monte Carlo Methods for Fermions

    NASA Astrophysics Data System (ADS)

    Ethan, Ethan; Dubois, Jonathan; Ceperley, David

    2014-03-01

    In general, Quantum Monte Carlo methods suffer from a sign problem when simulating fermionic systems. This causes the efficiency of a simulation to decrease exponentially with the number of particles and inverse temperature. To circumvent this issue, a nodal constraint is often implemented, restricting the Monte Carlo procedure from sampling paths that cause the many-body density matrix to change sign. Unfortunately, this high-dimensional nodal surface is not a priori known unless the system is exactly solvable, resulting in uncontrolled errors. We will discuss two possible routes to extend the applicability of finite-temperatue path integral Monte Carlo. First we extend the regime where signful simulations are possible through a novel permutation sampling scheme. Afterwards, we discuss a method to variationally improve the nodal surface by minimizing a free energy during simulation. Applications of these methods will include both free and interacting electron gases, concluding with discussion concerning extension to inhomogeneous systems. Support from DOE DE-FG52-09NA29456, DE-AC52-07NA27344, LLNL LDRD 10- ERD-058, and the Lawrence Scholar program.

  13. Implicit Monte Carlo diffusion - an acceleration method for Monte Carlo time dependent radiative transfer simulations

    SciTech Connect

    Gentile, N A

    2000-10-01

    We present a method for accelerating time dependent Monte Carlo radiative transfer calculations by using a discretization of the diffusion equation to calculate probabilities that are used to advance particles in regions with small mean free path. The method is demonstrated on problems with on 1 and 2 dimensional orthogonal grids. It results in decreases in run time of more than an order of magnitude on these problems, while producing answers with accuracy comparable to pure IMC simulations. We call the method Implicit Monte Carlo Diffusion, which we abbreviate IMD.

  14. Four decades of implicit Monte Carlo

    DOE PAGESBeta

    Wollaber, Allan B.

    2016-04-25

    In 1971, Fleck and Cummings derived a system of equations to enable robust Monte Carlo simulations of time-dependent, thermal radiative transfer problems. Denoted the “Implicit Monte Carlo” (IMC) equations, their solution remains the de facto standard of high-fidelity radiative transfer simulations. Over the course of 44 years, their numerical properties have become better understood, and accuracy enhancements, novel acceleration methods, and variance reduction techniques have been suggested. In this review, we rederive the IMC equations—explicitly highlighting assumptions as they are made—and outfit the equations with a Monte Carlo interpretation. We put the IMC equations in context with other approximate formsmore » of the radiative transfer equations and present a new demonstration of their equivalence to another well-used linearization solved with deterministic transport methods for frequency-independent problems. We discuss physical and numerical limitations of the IMC equations for asymptotically small time steps, stability characteristics and the potential of maximum principle violations for large time steps, and solution behaviors in an asymptotically thick diffusive limit. We provide a new stability analysis for opacities with general monomial dependence on temperature. Here, we consider spatial accuracy limitations of the IMC equations and discussion acceleration and variance reduction techniques.« less

  15. Fission Matrix Capability for MCNP Monte Carlo

    SciTech Connect

    Carney, Sean E.; Brown, Forrest B.; Kiedrowski, Brian C.; Martin, William R.

    2012-09-05

    In a Monte Carlo criticality calculation, before the tallying of quantities can begin, a converged fission source (the fundamental eigenvector of the fission kernel) is required. Tallies of interest may include powers, absorption rates, leakage rates, or the multiplication factor (the fundamental eigenvalue of the fission kernel, k{sub eff}). Just as in the power iteration method of linear algebra, if the dominance ratio (the ratio of the first and zeroth eigenvalues) is high, many iterations of neutron history simulations are required to isolate the fundamental mode of the problem. Optically large systems have large dominance ratios, and systems containing poor neutron communication between regions are also slow to converge. The fission matrix method, implemented into MCNP[1], addresses these problems. When Monte Carlo random walk from a source is executed, the fission kernel is stochastically applied to the source. Random numbers are used for: distances to collision, reaction types, scattering physics, fission reactions, etc. This method is used because the fission kernel is a complex, 7-dimensional operator that is not explicitly known. Deterministic methods use approximations/discretization in energy, space, and direction to the kernel. Consequently, they are faster. Monte Carlo directly simulates the physics, which necessitates the use of random sampling. Because of this statistical noise, common convergence acceleration methods used in deterministic methods do not work. In the fission matrix method, we are using the random walk information not only to build the next-iteration fission source, but also a spatially-averaged fission kernel. Just like in deterministic methods, this involves approximation and discretization. The approximation is the tallying of the spatially-discretized fission kernel with an incorrect fission source. We address this by making the spatial mesh fine enough that this error is negligible. As a consequence of discretization we get a

  16. A Monte Carlo approach to water management

    NASA Astrophysics Data System (ADS)

    Koutsoyiannis, D.

    2012-04-01

    Common methods for making optimal decisions in water management problems are insufficient. Linear programming methods are inappropriate because hydrosystems are nonlinear with respect to their dynamics, operation constraints and objectives. Dynamic programming methods are inappropriate because water management problems cannot be divided into sequential stages. Also, these deterministic methods cannot properly deal with the uncertainty of future conditions (inflows, demands, etc.). Even stochastic extensions of these methods (e.g. linear-quadratic-Gaussian control) necessitate such drastic oversimplifications of hydrosystems that may make the obtained results irrelevant to the real world problems. However, a Monte Carlo approach is feasible and can form a general methodology applicable to any type of hydrosystem. This methodology uses stochastic simulation to generate system inputs, either unconditional or conditioned on a prediction, if available, and represents the operation of the entire system through a simulation model as faithful as possible, without demanding a specific mathematical form that would imply oversimplifications. Such representation fully respects the physical constraints, while at the same time it evaluates the system operation constraints and objectives in probabilistic terms, and derives their distribution functions and statistics through Monte Carlo simulation. As the performance criteria of a hydrosystem operation will generally be highly nonlinear and highly nonconvex functions of the control variables, a second Monte Carlo procedure, implementing stochastic optimization, is necessary to optimize system performance and evaluate the control variables of the system. The latter is facilitated if the entire representation is parsimonious, i.e. if the number of control variables is kept at a minimum by involving a suitable system parameterization. The approach is illustrated through three examples for (a) a hypothetical system of two reservoirs

  17. Quantum Monte Carlo for vibrating molecules

    SciTech Connect

    Brown, W.R. |

    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{sub 2}O and C{sub 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{sub 2}O and C{sub 3}. In order to construct accurate trial wavefunctions for C{sub 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{sub 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{sub 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.

  18. Monte Carlo simulation of intercalated carbon nanotubes.

    PubMed

    Mykhailenko, Oleksiy; Matsui, Denis; Prylutskyy, Yuriy; Le Normand, Francois; Eklund, Peter; Scharff, Peter

    2007-01-01

    Monte Carlo simulations of the single- and double-walled carbon nanotubes (CNT) intercalated with different metals have been carried out. The interrelation between the length of a CNT, the number and type of metal atoms has also been established. This research is aimed at studying intercalated systems based on CNTs and d-metals such as Fe and Co. Factors influencing the stability of these composites have been determined theoretically by the Monte Carlo method with the Tersoff potential. The modeling of CNTs intercalated with metals by the Monte Carlo method has proved that there is a correlation between the length of a CNT and the number of endo-atoms of specific type. Thus, in the case of a metallic CNT (9,0) with length 17 bands (3.60 nm), in contrast to Co atoms, Fe atoms are extruded out of the CNT if the number of atoms in the CNT is not less than eight. Thus, this paper shows that a CNT of a certain size can be intercalated with no more than eight Fe atoms. The systems investigated are stabilized by coordination of 3d-atoms close to the CNT wall with a radius-vector of (0.18-0.20) nm. Another characteristic feature is that, within the temperature range of (400-700) K, small systems exhibit ground-state stabilization which is not characteristic of the higher ones. The behavior of Fe and Co endo-atoms between the walls of a double-walled carbon nanotube (DW CNT) is explained by a dominating van der Waals interaction between the Co atoms themselves, which is not true for the Fe atoms. PMID:17033783

  19. Status of Monte-Carlo Event Generators

    SciTech Connect

    Hoeche, Stefan; /SLAC

    2011-08-11

    Recent progress on general-purpose Monte-Carlo event generators is reviewed with emphasis on the simulation of hard QCD processes and subsequent parton cascades. Describing full final states of high-energy particle collisions in contemporary experiments is an intricate task. Hundreds of particles are typically produced, and the reactions involve both large and small momentum transfer. The high-dimensional phase space makes an exact solution of the problem impossible. Instead, one typically resorts to regarding events as factorized into different steps, ordered descending in the mass scales or invariant momentum transfers which are involved. In this picture, a hard interaction, described through fixed-order perturbation theory, is followed by multiple Bremsstrahlung emissions off initial- and final-state and, finally, by the hadronization process, which binds QCD partons into color-neutral hadrons. Each of these steps can be treated independently, which is the basic concept inherent to general-purpose event generators. Their development is nowadays often focused on an improved description of radiative corrections to hard processes through perturbative QCD. In this context, the concept of jets is introduced, which allows to relate sprays of hadronic particles in detectors to the partons in perturbation theory. In this talk, we briefly review recent progress on perturbative QCD in event generation. The main focus lies on the general-purpose Monte-Carlo programs HERWIG, PYTHIA and SHERPA, which will be the workhorses for LHC phenomenology. A detailed description of the physics models included in these generators can be found in [8]. We also discuss matrix-element generators, which provide the parton-level input for general-purpose Monte Carlo.

  20. Monte Carlo procedure for protein design

    NASA Astrophysics Data System (ADS)

    Irbäck, Anders; Peterson, Carsten; Potthast, Frank; Sandelin, Erik

    1998-11-01

    A method for sequence optimization in protein models is presented. The approach, which has inherited its basic philosophy from recent work by Deutsch and Kurosky [Phys. Rev. Lett. 76, 323 (1996)] by maximizing conditional probabilities rather than minimizing energy functions, is based upon a different and very efficient multisequence Monte Carlo scheme. By construction, the method ensures that the designed sequences represent good folders thermodynamically. A bootstrap procedure for the sequence space search is devised making very large chains feasible. The algorithm is successfully explored on the two-dimensional HP model [K. F. Lau and K. A. Dill, Macromolecules 32, 3986 (1989)] with chain lengths N=16, 18, and 32.

  1. Discovering correlated fermions using quantum Monte Carlo.

    PubMed

    Wagner, Lucas K; Ceperley, David M

    2016-09-01

    It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons, focusing on the fundamentals, capabilities, and current status of this technique. The QMC methods often offer the highest accuracy solutions available for systems in the continuum, and, since they address the many-body problem directly, the simulations can be analyzed to obtain insight into the nature of correlated quantum behavior. PMID:27518859

  2. Monte Carlo methods to calculate impact probabilities

    NASA Astrophysics Data System (ADS)

    Rickman, H.; Wiśniowski, T.; Wajer, P.; Gabryszewski, R.; Valsecchi, G. B.

    2014-09-01

    Context. Unraveling the events that took place in the solar system during the period known as the late heavy bombardment requires the interpretation of the cratered surfaces of the Moon and terrestrial planets. This, in turn, requires good estimates of the statistical impact probabilities for different source populations of projectiles, a subject that has received relatively little attention, since the works of Öpik (1951, Proc. R. Irish Acad. Sect. A, 54, 165) and Wetherill (1967, J. Geophys. Res., 72, 2429). Aims: We aim to work around the limitations of the Öpik and Wetherill formulae, which are caused by singularities due to zero denominators under special circumstances. Using modern computers, it is possible to make good estimates of impact probabilities by means of Monte Carlo simulations, and in this work, we explore the available options. Methods: We describe three basic methods to derive the average impact probability for a projectile with a given semi-major axis, eccentricity, and inclination with respect to a target planet on an elliptic orbit. One is a numerical averaging of the Wetherill formula; the next is a Monte Carlo super-sizing method using the target's Hill sphere. The third uses extensive minimum orbit intersection distance (MOID) calculations for a Monte Carlo sampling of potentially impacting orbits, along with calculations of the relevant interval for the timing of the encounter allowing collision. Numerical experiments are carried out for an intercomparison of the methods and to scrutinize their behavior near the singularities (zero relative inclination and equal perihelion distances). Results: We find an excellent agreement between all methods in the general case, while there appear large differences in the immediate vicinity of the singularities. With respect to the MOID method, which is the only one that does not involve simplifying assumptions and approximations, the Wetherill averaging impact probability departs by diverging toward

  3. Monte Carlo radiation transport¶llelism

    SciTech Connect

    Cox, L. J.; Post, S. E.

    2002-01-01

    This talk summarizes the main aspects of the LANL ASCI Eolus project and its major unclassified code project, MCNP. The MCNP code provide a state-of-the-art Monte Carlo radiation transport to approximately 3000 users world-wide. Almost all hardware platforms are supported because we strictly adhere to the FORTRAN-90/95 standard. For parallel processing, MCNP uses a mixture of OpenMp combined with either MPI or PVM (shared and distributed memory). This talk summarizes our experiences on various platforms using MPI with and without OpenMP. These platforms include PC-Windows, Intel-LINUX, BlueMountain, Frost, ASCI-Q and others.

  4. Monte Carlo simulation for the transport beamline

    SciTech Connect

    Romano, F.; Cuttone, G.; Jia, S. B.; Varisano, A.; Attili, A.; Marchetto, F.; Russo, G.; Cirrone, G. A. P.; Schillaci, F.; Scuderi, V.; Carpinelli, M.

    2013-07-26

    In the framework of the ELIMED project, Monte Carlo (MC) simulations are widely used to study the physical transport of charged particles generated by laser-target interactions and to preliminarily evaluate fluence and dose distributions. An energy selection system and the experimental setup for the TARANIS laser facility in Belfast (UK) have been already simulated with the GEANT4 (GEometry ANd Tracking) MC toolkit. Preliminary results are reported here. Future developments are planned to implement a MC based 3D treatment planning in order to optimize shots number and dose delivery.

  5. Quantum Monte Carlo calculations for light nuclei.

    SciTech Connect

    Wiringa, R. B.

    1998-10-23

    Quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A {le} 8 are made using a realistic Hamiltonian that fits NN scattering data. Results for more than 40 different (J{pi}, T) states, plus isobaric analogs, are obtained and the known excitation spectra are reproduced reasonably well. Various density and momentum distributions and electromagnetic form factors and moments have also been computed. These are the first microscopic calculations that directly produce nuclear shell structure from realistic NN interactions.

  6. Exascale Monte Carlo R&D

    SciTech Connect

    Marcus, Ryan C.

    2012-07-24

    Overview of this presentation is (1) Exascale computing - different technologies, getting there; (2) high-performance proof-of-concept MCMini - features and results; and (3) OpenCL toolkit - Oatmeal (OpenCL Automatic Memory Allocation Library) - purpose and features. Despite driver issues, OpenCL seems like a good, hardware agnostic tool. MCMini demonstrates the possibility for GPGPU-based Monte Carlo methods - it shows great scaling for HPC application and algorithmic equivalence. Oatmeal provides a flexible framework to aid in the development of scientific OpenCL codes.

  7. Modulated pulse bathymetric lidar Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Luo, Tao; Wang, Yabo; Wang, Rong; Du, Peng; Min, Xia

    2015-10-01

    A typical modulated pulse bathymetric lidar system is investigated by simulation using a modulated pulse lidar simulation system. In the simulation, the return signal is generated by Monte Carlo method with modulated pulse propagation model and processed by mathematical tools like cross-correlation and digital filter. Computer simulation results incorporating the modulation detection scheme reveal a significant suppression of the water backscattering signal and corresponding target contrast enhancement. More simulation experiments are performed with various modulation and reception variables to investigate the effect of them on the bathymetric system performance.

  8. A Monte Carlo algorithm for degenerate plasmas

    SciTech Connect

    Turrell, A.E. Sherlock, M.; Rose, S.J.

    2013-09-15

    A procedure for performing Monte Carlo calculations of plasmas with an arbitrary level of degeneracy is outlined. It has possible applications in inertial confinement fusion and astrophysics. Degenerate particles are initialised according to the Fermi–Dirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electron–ion equilibration, and the degenerate resistivity transport coefficient from unmagnetised first order transport theory. The code is applied to the cold fuel shell and alpha particle equilibration problem of inertial confinement fusion.

  9. Monte Carlo simulation of the enantioseparation process

    NASA Astrophysics Data System (ADS)

    Bustos, V. A.; Acosta, G.; Gomez, M. R.; Pereyra, V. D.

    2012-09-01

    By means of Monte Carlo simulation, a study of enantioseparation by capillary electrophoresis has been carried out. A simplified system consisting of two enantiomers S (R) and a selector chiral C, which reacts with the enantiomers to form complexes RC (SC), has been considered. The dependence of Δμ (enantioseparation) with the concentration of chiral selector and with temperature have been analyzed by simulation. The effect of the binding constant and the charge of the complexes are also analyzed. The results are qualitatively satisfactory, despite the simplicity of the model.

  10. Discovering correlated fermions using quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Wagner, Lucas K.; Ceperley, David M.

    2016-09-01

    It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons, focusing on the fundamentals, capabilities, and current status of this technique. The QMC methods often offer the highest accuracy solutions available for systems in the continuum, and, since they address the many-body problem directly, the simulations can be analyzed to obtain insight into the nature of correlated quantum behavior.

  11. Kinetic Monte Carlo simulations of proton conductivity

    NASA Astrophysics Data System (ADS)

    Masłowski, T.; Drzewiński, A.; Ulner, J.; Wojtkiewicz, J.; Zdanowska-Frączek, M.; Nordlund, K.; Kuronen, A.

    2014-07-01

    The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a widespread belief that this mechanism is responsible for fast proton mobility. We showed in detail that the relative frequency of reorientation and diffusion processes is crucial for the conductivity. Moreover, the current dependence on proton concentration has been analyzed. In order to test our microscopic model the proton transport in polymer electrolyte membranes based on benzimidazole C7H6N2 molecules is studied.

  12. Monte Carlo analysis of magnetic aftereffect phenomena

    NASA Astrophysics Data System (ADS)

    Andrei, Petru; Stancu, Alexandru

    2006-04-01

    Magnetic aftereffect phenomena are analyzed by using the Monte Carlo technique. This technique has the advantage that it can be applied to any model of hysteresis. It is shown that a log t-type dependence of the magnetization can be qualitatively predicted even in the framework of hysteresis models with local history, such as the Jiles-Atherton model. These models are computationally much more efficient than the models with global history such as the Preisach model. Numerical results related to the decay of the magnetization as of function of time, as well as to the viscosity coefficient, are presented.

  13. Quantum Monte Carlo : not just for energy levels.

    SciTech Connect

    Nollett, K. M.; Physics

    2007-01-01

    Quantum Monte Carlo and realistic interactions can provide well-motivated vertices and overlaps for DWBA analyses of reactions. Given an interaction in vaccum, there are several computational approaches to nuclear systems, as you have been hearing: No-core shell model with Lee-Suzuki or Bloch-Horowitz for Hamiltonian Coupled clusters with G-matrix interaction Density functional theory, granted an energy functional derived from the interaction Quantum Monte Carlo - Variational Monte Carlo Green's function Monte Carlo. The last two work directly with a bare interaction and bare operators and describe the wave function without expanding in basis functions, so they have rather different sets of advantages and disadvantages from the others. Variational Monte Carlo (VMC) is built on a sophisticated Ansatz for the wave function, built on shell model like structure modified by operator correlations. Green's function Monte Carlo (GFMC) uses an operator method to project the true ground state out of a reasonable guess wave function.

  14. Discrete diffusion Monte Carlo for frequency-dependent radiative transfer

    SciTech Connect

    Densmore, Jeffrey D; Kelly, Thompson G; Urbatish, Todd J

    2010-11-17

    Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Implicit Monte Carlo radiative-transfer simulations. In this paper, we develop an extension of DDMC for frequency-dependent radiative transfer. We base our new DDMC method on a frequency-integrated diffusion equation for frequencies below a specified threshold. Above this threshold we employ standard Monte Carlo. With a frequency-dependent test problem, we confirm the increased efficiency of our new DDMC technique.

  15. Monte Carlo simulations within avalanche rescue

    NASA Astrophysics Data System (ADS)

    Reiweger, Ingrid; Genswein, Manuel; Schweizer, Jürg

    2016-04-01

    Refining concepts for avalanche rescue involves calculating suitable settings for rescue strategies such as an adequate probing depth for probe line searches or an optimal time for performing resuscitation for a recovered avalanche victim in case of additional burials. In the latter case, treatment decisions have to be made in the context of triage. However, given the low number of incidents it is rarely possible to derive quantitative criteria based on historical statistics in the context of evidence-based medicine. For these rare, but complex rescue scenarios, most of the associated concepts, theories, and processes involve a number of unknown "random" parameters which have to be estimated in order to calculate anything quantitatively. An obvious approach for incorporating a number of random variables and their distributions into a calculation is to perform a Monte Carlo (MC) simulation. We here present Monte Carlo simulations for calculating the most suitable probing depth for probe line searches depending on search area and an optimal resuscitation time in case of multiple avalanche burials. The MC approach reveals, e.g., new optimized values for the duration of resuscitation that differ from previous, mainly case-based assumptions.

  16. Multilevel Monte Carlo simulation of Coulomb collisions

    DOE PAGESBeta

    Rosin, M. S.; Ricketson, L. F.; Dimits, A. M.; Caflisch, R. E.; Cohen, B. I.

    2014-05-29

    We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ε , the computational cost of the method is O(ε–2) or (ε–2(lnε)2), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(ε–3) for direct simulation Monte Carlo or binary collision methods.more » We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ε=10–5. Lastly, we discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.« less

  17. Multilevel Monte Carlo simulation of Coulomb collisions

    SciTech Connect

    Rosin, M. S.; Ricketson, L. F.; Dimits, A. M.; Caflisch, R. E.; Cohen, B. I.

    2014-05-29

    We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ε , the computational cost of the method is O(ε–2) or (ε–2(lnε)2), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(ε–3) for direct simulation Monte Carlo or binary collision methods. We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ε=10–5. Lastly, we discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.

  18. Composite biasing in Monte Carlo radiative transfer

    NASA Astrophysics Data System (ADS)

    Baes, Maarten; Gordon, Karl D.; Lunttila, Tuomas; Bianchi, Simone; Camps, Peter; Juvela, Mika; Kuiper, Rolf

    2016-05-01

    Biasing or importance sampling is a powerful technique in Monte Carlo radiative transfer, and can be applied in different forms to increase the accuracy and efficiency of simulations. One of the drawbacks of the use of biasing is the potential introduction of large weight factors. We discuss a general strategy, composite biasing, to suppress the appearance of large weight factors. We use this composite biasing approach for two different problems faced by current state-of-the-art Monte Carlo radiative transfer codes: the generation of photon packages from multiple components, and the penetration of radiation through high optical depth barriers. In both cases, the implementation of the relevant algorithms is trivial and does not interfere with any other optimisation techniques. Through simple test models, we demonstrate the general applicability, accuracy and efficiency of the composite biasing approach. In particular, for the penetration of high optical depths, the gain in efficiency is spectacular for the specific problems that we consider: in simulations with composite path length stretching, high accuracy results are obtained even for simulations with modest numbers of photon packages, while simulations without biasing cannot reach convergence, even with a huge number of photon packages.

  19. Calculating Pi Using the Monte Carlo Method

    NASA Astrophysics Data System (ADS)

    Williamson, Timothy

    2013-11-01

    During the summer of 2012, I had the opportunity to participate in a research experience for teachers at the center for sustainable energy at Notre Dame University (RET @ cSEND) working with Professor John LoSecco on the problem of using antineutrino detection to accurately determine the fuel makeup and operating power of nuclear reactors. During full power operation, a reactor may produce 1021 antineutrinos per second with approximately 100 per day being detected. While becoming familiar with the design and operation of the detectors, and how total antineutrino flux could be obtained from such a small sample, I read about a simulation program called Monte Carlo. Further investigation led me to the Monte Carlo method page of Wikipedia2 where I saw an example of approximating pi using this simulation. Other examples where this method was applied were typically done with computer simulations2 or purely mathematical.3 It is my belief that this method may be easily related to the students by performing the simple activity of sprinkling rice on an arc drawn in a square. The activity that follows was inspired by those simulations and was used by my AP Physics class last year with very good results.

  20. THE MCNPX MONTE CARLO RADIATION TRANSPORT CODE

    SciTech Connect

    WATERS, LAURIE S.; MCKINNEY, GREGG W.; DURKEE, JOE W.; FENSIN, MICHAEL L.; JAMES, MICHAEL R.; JOHNS, RUSSELL C.; PELOWITZ, DENISE B.

    2007-01-10

    MCNPX (Monte Carlo N-Particle eXtended) is a general-purpose Monte Carlo radiation transport code with three-dimensional geometry and continuous-energy transport of 34 particles and light ions. It contains flexible source and tally options, interactive graphics, and support for both sequential and multi-processing computer platforms. MCNPX is based on MCNP4B, and has been upgraded to most MCNP5 capabilities. MCNP is a highly stable code tracking neutrons, photons and electrons, and using evaluated nuclear data libraries for low-energy interaction probabilities. MCNPX has extended this base to a comprehensive set of particles and light ions, with heavy ion transport in development. Models have been included to calculate interaction probabilities when libraries are not available. Recent additions focus on the time evolution of residual nuclei decay, allowing calculation of transmutation and delayed particle emission. MCNPX is now a code of great dynamic range, and the excellent neutronics capabilities allow new opportunities to simulate devices of interest to experimental particle physics; particularly calorimetry. This paper describes the capabilities of the current MCNPX version 2.6.C, and also discusses ongoing code development.

  1. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-01

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  2. Quantum Monte Carlo methods for nuclear physics

    DOE PAGESBeta

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-01

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit,more » and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  3. Quantum Monte Carlo methods for nuclear physics

    DOE PAGESBeta

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore » interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  4. Quantum Monte Carlo for atoms and molecules

    SciTech Connect

    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{sub 2}, LiH, Li{sub 2}, and H{sub 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{sub 2}, and H{sub 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.

  5. Metallic lithium by quantum Monte Carlo

    SciTech Connect

    Sugiyama, G.; Zerah, G.; Alder, B.J.

    1986-12-01

    Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effects are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.

  6. Scalable Domain Decomposed Monte Carlo Particle Transport

    NASA Astrophysics Data System (ADS)

    O'Brien, Matthew Joseph

    In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation. The main algorithms we consider are: • Domain decomposition of constructive solid geometry: enables extremely large calculations in which the background geometry is too large to fit in the memory of a single computational node. • Load Balancing: keeps the workload per processor as even as possible so the calculation runs efficiently. • Global Particle Find: if particles are on the wrong processor, globally resolve their locations to the correct processor based on particle coordinate and background domain. • Visualizing constructive solid geometry, sourcing particles, deciding that particle streaming communication is completed and spatial redecomposition. These algorithms are some of the most important parallel algorithms required for domain decomposed Monte Carlo particle transport. We demonstrate that our previous algorithms were not scalable, prove that our new algorithms are scalable, and run some of the algorithms up to 2 million MPI processes on the Sequoia supercomputer.

  7. Chemical application of diffusion quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

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

    1983-10-01

    The diffusion quantum Monte Carlo (QMC) method gives a stochastic solution to the Schroedinger equation. As an example the singlet-triplet splitting of the energy of the methylene molecule CH2 is given. The QMC algorithm was implemented on the CYBER 205, first as a direct transcription of the algorithm running on our VAX 11/780, and second by explicitly writing vector code for all loops longer than a crossover length C. The speed of the codes relative to one another as a function of C, and relative to the VAX is discussed. Since CH2 has only eight electrons, most of the loops in this application are fairly short. The longest inner loops run over the set of atomic basis functions. The CPU time dependence obtained versus the number of basis functions is discussed and compared with that obtained from traditional quantum chemistry codes and that obtained from traditional computer architectures. Finally, preliminary work on restructuring the algorithm to compute the separate Monte Carlo realizations in parallel is discussed.

  8. Discrete range clustering using Monte Carlo methods

    NASA Technical Reports Server (NTRS)

    Chatterji, G. B.; Sridhar, B.

    1993-01-01

    For automatic obstacle avoidance guidance during rotorcraft low altitude flight, a reliable model of the nearby environment is needed. Such a model may be constructed by applying surface fitting techniques to the dense range map obtained by active sensing using radars. However, for covertness, passive sensing techniques using electro-optic sensors are desirable. As opposed to the dense range map obtained via active sensing, passive sensing algorithms produce reliable range at sparse locations, and therefore, surface fitting techniques to fill the gaps in the range measurement are not directly applicable. Both for automatic guidance and as a display for aiding the pilot, these discrete ranges need to be grouped into sets which correspond to objects in the nearby environment. The focus of this paper is on using Monte Carlo methods for clustering range points into meaningful groups. One of the aims of the paper is to explore whether simulated annealing methods offer significant advantage over the basic Monte Carlo method for this class of problems. We compare three different approaches and present application results of these algorithms to a laboratory image sequence and a helicopter flight sequence.

  9. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-09

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  10. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  11. Monte Carlo methods in lattice gauge theories

    SciTech Connect

    Otto, S.W.

    1983-01-01

    The mass of the O/sup +/ glueball for SU(2) gauge theory in 4 dimensions is calculated. This computation was done on a prototype parallel processor and the implementation of gauge theories on this system is described in detail. Using an action of the purely Wilson form (tract of plaquette in the fundamental representation), results with high statistics are obtained. These results are not consistent with scaling according to the continuum renormalization group. Using actions containing higher representations of the group, a search is made for one which is closer to the continuum limit. The choice is based upon the phase structure of these extended theories and also upon the Migdal-Kadanoff approximation to the renormalizaiton group on the lattice. The mass of the O/sup +/ glueball for this improved action is obtained and the mass divided by the square root of the string tension is a constant as the lattice spacing is varied. The other topic studied is the inclusion of dynamical fermions into Monte Carlo calculations via the pseudo fermion technique. Monte Carlo results obtained with this method are compared with those from an exact algorithm based on Gauss-Seidel inversion. First applied were the methods to the Schwinger model and SU(3) theory.

  12. Monte Carlo techniques for analyzing deep-penetration problems

    SciTech Connect

    Cramer, S.N.; Gonnord, J.; Hendricks, J.S.

    1986-02-01

    Current methods and difficulties in Monte Carlo deep-penetration calculations are reviewed, including statistical uncertainty and recent adjoint optimization of splitting, Russian roulette, and exponential transformation biasing. Other aspects of the random walk and estimation processes are covered, including the relatively new DXANG angular biasing technique. Specific items summarized are albedo scattering, Monte Carlo coupling techniques with discrete ordinates and other methods, adjoint solutions, and multigroup Monte Carlo. The topic of code-generated biasing parameters is presented, including the creation of adjoint importance functions from forward calculations. Finally, current and future work in the area of computer learning and artificial intelligence is discussed in connection with Monte Carlo applications.

  13. Monte Carlo modeling of spatial coherence: free-space diffraction.

    PubMed

    Fischer, David G; Prahl, Scott A; Duncan, Donald D

    2008-10-01

    We present a Monte Carlo method for propagating partially coherent fields through complex deterministic optical systems. A Gaussian copula is used to synthesize a random source with an arbitrary spatial coherence function. Physical optics and Monte Carlo predictions of the first- and second-order statistics of the field are shown for coherent and partially coherent sources for free-space propagation, imaging using a binary Fresnel zone plate, and propagation through a limiting aperture. Excellent agreement between the physical optics and Monte Carlo predictions is demonstrated in all cases. Convergence criteria are presented for judging the quality of the Monte Carlo predictions. PMID:18830335

  14. Quantum Monte Carlo Endstation for Petascale Computing

    SciTech Connect

    Lubos Mitas

    2011-01-26

    NCSU research group has been focused on accomplising the key goals of this initiative: establishing new generation of quantum Monte Carlo (QMC) computational tools as a part of Endstation petaflop initiative for use at the DOE ORNL computational facilities and for use by computational electronic structure community at large; carrying out high accuracy quantum Monte Carlo demonstration projects in application of these tools to the forefront electronic structure problems in molecular and solid systems; expanding the impact of QMC methods and approaches; explaining and enhancing the impact of these advanced computational approaches. In particular, we have developed quantum Monte Carlo code (QWalk, www.qwalk.org) which was significantly expanded and optimized using funds from this support and at present became an actively used tool in the petascale regime by ORNL researchers and beyond. These developments have been built upon efforts undertaken by the PI's group and collaborators over the period of the last decade. The code was optimized and tested extensively on a number of parallel architectures including petaflop ORNL Jaguar machine. We have developed and redesigned a number of code modules such as evaluation of wave functions and orbitals, calculations of pfaffians and introduction of backflow coordinates together with overall organization of the code and random walker distribution over multicore architectures. We have addressed several bottlenecks such as load balancing and verified efficiency and accuracy of the calculations with the other groups of the Endstation team. The QWalk package contains about 50,000 lines of high quality object-oriented C++ and includes also interfaces to data files from other conventional electronic structure codes such as Gamess, Gaussian, Crystal and others. This grant supported PI for one month during summers, a full-time postdoc and partially three graduate students over the period of the grant duration, it has resulted in 13

  15. Theory and Applications of Quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Deible, Michael John

    With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte Carlo (QMC) method, with favorable scaling and inherent parrallelizability, is poised to increase its impact on the electronic structure community. The most widely used variation of QMC is the diffusion Monte Carlo (DMC) method. The accuracy of the DMC method is only limited by the trial wave function that it employs. The effect of the trial wave function is studied here by initially developing correlation-consistent Gaussian basis sets for use in DMC calculations. These basis sets give a low variance in variance Monte Carlo calculations and improved convergence in DMC. The orbital type used in the trial wave function is then investigated, and it is shown that Brueckner orbitals result in a DMC energy comparable to a DMC energy with orbitals from density functional theory and significantly lower than orbitals from Hartree-Fock theory. Three large weakly interacting systems are then studied; a water-16 isomer, a methane clathrate, and a carbon dioxide clathrate. The DMC method is seen to be in good agreement with MP2 calculations and provides reliable benchmarks. Several strongly correlated systems are then studied. An H4 model system that allows for a fine tuning of the multi-configurational character of the wave function shows when the accuracy of the DMC method with a single Slater-determinant trial function begins to deviate from multi-reference benchmarks. The weakly interacting face-to-face ethylene dimer is studied with and without a rotation around the pi bond, which is used to increase the multi-configurational nature of the wave function. This test shows that the effect of a multi-configurational wave function in weakly interacting systems causes DMC with a single Slater-determinant to be unable to achieve sub-chemical accuracy. The beryllium dimer is studied, and it is shown that a very large determinant expansion is required for DMC to predict a binding

  16. Resist develop prediction by Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Sohn, Dong-Soo; Jeon, Kyoung-Ah; Sohn, Young-Soo; Oh, Hye-Keun

    2002-07-01

    Various resist develop models have been suggested to express the phenomena from the pioneering work of Dill's model in 1975 to the recent Shipley's enhanced notch model. The statistical Monte Carlo method can be applied to the process such as development and post exposure bake. The motions of developer during development process were traced by using this method. We have considered that the surface edge roughness of the resist depends on the weight percentage of protected and de-protected polymer in the resist. The results are well agreed with other papers. This study can be helpful for the developing of new photoresist and developer that can be used to pattern the device features smaller than 100 nm.

  17. Exploring theory space with Monte Carlo reweighting

    SciTech Connect

    Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun

    2014-10-13

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. Specifically, we suggest procedures that allow more efficient collaboration between theorists and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.

  18. Monte Carlo modeling and meteor showers

    NASA Technical Reports Server (NTRS)

    Kulikova, N. V.

    1987-01-01

    Prediction of short lived increases in the cosmic dust influx, the concentration in lower thermosphere of atoms and ions of meteor origin and the determination of the frequency of micrometeor impacts on spacecraft are all of scientific and practical interest and all require adequate models of meteor showers at an early stage of their existence. A Monte Carlo model of meteor matter ejection from a parent body at any point of space was worked out by other researchers. This scheme is described. According to the scheme, the formation of ten well known meteor streams was simulated and the possibility of genetic affinity of each of them with the most probable parent comet was analyzed. Some of the results are presented.

  19. Noncovalent Interactions by Quantum Monte Carlo.

    PubMed

    Dubecký, Matúš; Mitas, Lubos; Jurečka, Petr

    2016-05-11

    Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions. Specific issues such as fixed-node error cancellation, construction of trial wave functions, and efficiency considerations that allow for benchmark quality QMC energy differences are described in detail. Comprehensive overview of articles covers QMC applications to systems with noncovalent interactions over the last three decades. The current status of QMC with regard to efficiency, applicability, and usability by nonexperts together with further considerations about QMC developments, limitations, and unsolved challenges are discussed as well. PMID:27081724

  20. Coherent scatter imaging Monte Carlo simulation.

    PubMed

    Hassan, Laila; MacDonald, Carolyn A

    2016-07-01

    Conventional mammography can suffer from poor contrast between healthy and cancerous tissues due to the small difference in attenuation properties. Coherent scatter slot scan imaging is an imaging technique which provides additional information and is compatible with conventional mammography. A Monte Carlo simulation of coherent scatter slot scan imaging was performed to assess its performance and provide system optimization. Coherent scatter could be exploited using a system similar to conventional slot scan mammography system with antiscatter grids tilted at the characteristic angle of cancerous tissues. System optimization was performed across several parameters, including source voltage, tilt angle, grid distances, grid ratio, and shielding geometry. The simulated carcinomas were detectable for tumors as small as 5 mm in diameter, so coherent scatter analysis using a wide-slot setup could be promising as an enhancement for screening mammography. Employing coherent scatter information simultaneously with conventional mammography could yield a conventional high spatial resolution image with additional coherent scatter information. PMID:27610397

  1. Green's function Monte Carlo in nuclear physics

    SciTech Connect

    Carlson, J.

    1990-01-01

    We review the status of Green's Function Monte Carlo (GFMC) methods as applied to problems in nuclear physics. New methods have been developed to handle the spin and isospin degrees of freedom that are a vital part of any realistic nuclear physics problem, whether at the level of quarks or nucleons. We discuss these methods and then summarize results obtained recently for light nuclei, including ground state energies, three-body forces, charge form factors and the coulomb sum. As an illustration of the applicability of GFMC to quark models, we also consider the possible existence of bound exotic multi-quark states within the framework of flux-tube quark models. 44 refs., 8 figs., 1 tab.

  2. Accuracy control in Monte Carlo radiative calculations

    NASA Technical Reports Server (NTRS)

    Almazan, P. Planas

    1993-01-01

    The general accuracy law that rules the Monte Carlo, ray-tracing algorithms used commonly for the calculation of the radiative entities in the thermal analysis of spacecraft are presented. These entities involve transfer of radiative energy either from a single source to a target (e.g., the configuration factors). or from several sources to a target (e.g., the absorbed heat fluxes). In fact, the former is just a particular case of the latter. The accuracy model is later applied to the calculation of some specific radiative entities. Furthermore, some issues related to the implementation of such a model in a software tool are discussed. Although only the relative error is considered through the discussion, similar results can be derived for the absolute error.

  3. MORSE Monte Carlo radiation transport code system

    SciTech Connect

    Emmett, M.B.

    1983-02-01

    This report is an addendum to the MORSE report, ORNL-4972, originally published in 1975. This addendum contains descriptions of several modifications to the MORSE Monte Carlo Code, replacement pages containing corrections, Part II of the report which was previously unpublished, and a new Table of Contents. The modifications include a Klein Nishina estimator for gamma rays. Use of such an estimator required changing the cross section routines to process pair production and Compton scattering cross sections directly from ENDF tapes and writing a new version of subroutine RELCOL. Another modification is the use of free form input for the SAMBO analysis data. This required changing subroutines SCORIN and adding new subroutine RFRE. References are updated, and errors in the original report have been corrected. (WHK)

  4. Exploring theory space with Monte Carlo reweighting

    DOE PAGESBeta

    Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun

    2014-10-13

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. Specifically, we suggest procedures that allow more efficient collaboration between theorists andmore » experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.« less

  5. Monte Carlo modeling and meteor showers

    NASA Astrophysics Data System (ADS)

    Kulikova, N. V.

    1987-08-01

    Prediction of short lived increases in the cosmic dust influx, the concentration in lower thermosphere of atoms and ions of meteor origin and the determination of the frequency of micrometeor impacts on spacecraft are all of scientific and practical interest and all require adequate models of meteor showers at an early stage of their existence. A Monte Carlo model of meteor matter ejection from a parent body at any point of space was worked out by other researchers. This scheme is described. According to the scheme, the formation of ten well known meteor streams was simulated and the possibility of genetic affinity of each of them with the most probable parent comet was analyzed. Some of the results are presented.

  6. Quantum Monte Carlo simulations in novel geometries

    NASA Astrophysics Data System (ADS)

    Iglovikov, Vladimir

    Quantum Monte Carlo simulations are giving increasing insight into the physics of strongly interacting bosons, spins, and fermions. Initial work focused on the simplest geometries, like a 2D square lattice. Increasingly, modern research is turning to more rich structures such as honeycomb lattice of graphene, the Lieb lattice of the CuO2 planes of cuprate superconductors, the triangular lattice, and coupled layers. These new geometries possess unique features which affect the physics in profound ways, eg a vanishing density of states and relativistic dispersion ("Dirac point'') of a honeycomb lattice, frustration on a triangular lattice, and a flat bands on a Lieb lattice. This thesis concerns both exploring the performance of QMC algorithms on different geometries(primarily via the "sign problem'') and also applying those algorithms to several interesting open problems.

  7. Optimized trial functions for quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Huang, Sheng-Yu; Sun, Zhiwei; Lester, William A., Jr.

    1990-01-01

    An algorithm to optimize trial functions for fixed-node quantum Monte Carlo calculations has been developed based on variational random walks. The approach is applied to wave functions that are products of a simple Slater determinant and correlation factor explicitly dependent on interelectronic distance, and is found to provide improved ground-state total energies. A modification of the method for ground-states that makes use of a projection operator technique is shown to make possible the calculation of more accurate excited-state energies. In this optimization method the Young tableaux of the permutation group is used to facilitate the treatment of fermion properties and multiplets. Application to ground states of H2, Li2, H3, H+3, and to the first-excited singlets of H2, H3, and H4 are presented and discussed.

  8. Optimized trial functions for quantum Monte Carlo

    SciTech Connect

    Huang, S.; Sun, Z.; Lester, W.A. Jr. )

    1990-01-01

    An algorithm to optimize trial functions for fixed-node quantum Monte Carlo calculations has been developed based on variational random walks. The approach is applied to wave functions that are products of a simple Slater determinant and correlation factor explicitly dependent on interelectronic distance, and is found to provide improved ground-state total energies. A modification of the method for ground-states that makes use of a projection operator technique is shown to make possible the calculation of more accurate excited-state energies. In this optimization method the Young tableaux of the permutation group is used to facilitate the treatment of fermion properties and multiplets. Application to ground states of H{sub 2}, Li{sub 2}, H{sub 3}, H{sup +}{sub 3}, and to the first-excited singlets of H{sub 2}, H{sub 3}, and H{sub 4} are presented and discussed.

  9. Chemical application of diffusion quantum Monte Carlo

    NASA Technical Reports Server (NTRS)

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

    1984-01-01

    The diffusion quantum Monte Carlo (QMC) method gives a stochastic solution to the Schroedinger equation. This approach is receiving increasing attention in chemical applications as a result of its high accuracy. However, reducing statistical uncertainty remains a priority because chemical effects are often obtained as small differences of large numbers. As an example, the single-triplet splitting of the energy of the methylene molecule CH sub 2 is given. The QMC algorithm was implemented on the CYBER 205, first as a direct transcription of the algorithm running on the VAX 11/780, and second by explicitly writing vector code for all loops longer than a crossover length C. The speed of the codes relative to one another as a function of C, and relative to the VAX, are discussed. The computational time dependence obtained versus the number of basis functions is discussed and this is compared with that obtained from traditional quantum chemistry codes and that obtained from traditional computer architectures.

  10. Angular biasing in implicit Monte-Carlo

    SciTech Connect

    Zimmerman, G.B.

    1994-10-20

    Calculations of indirect drive Inertial Confinement Fusion target experiments require an integrated approach in which laser irradiation and radiation transport in the hohlraum are solved simultaneously with the symmetry, implosion and burn of the fuel capsule. The Implicit Monte Carlo method has proved to be a valuable tool for the two dimensional radiation transport within the hohlraum, but the impact of statistical noise on the symmetric implosion of the small fuel capsule is difficult to overcome. We present an angular biasing technique in which an increased number of low weight photons are directed at the imploding capsule. For typical parameters this reduces the required computer time for an integrated calculation by a factor of 10. An additional factor of 5 can also be achieved by directing even smaller weight photons at the polar regions of the capsule where small mass zones are most sensitive to statistical noise.

  11. Monte Carlo simulations of medical imaging modalities

    SciTech Connect

    Estes, G.P.

    1998-09-01

    Because continuous-energy Monte Carlo radiation transport calculations can be nearly exact simulations of physical reality (within data limitations, geometric approximations, transport algorithms, etc.), it follows that one should be able to closely approximate the results of many experiments from first-principles computations. This line of reasoning has led to various MCNP studies that involve simulations of medical imaging modalities and other visualization methods such as radiography, Anger camera, computerized tomography (CT) scans, and SABRINA particle track visualization. It is the intent of this paper to summarize some of these imaging simulations in the hope of stimulating further work, especially as computer power increases. Improved interpretation and prediction of medical images should ultimately lead to enhanced medical treatments. It is also reasonable to assume that such computations could be used to design new or more effective imaging instruments.

  12. Monte-Carlo Simulation Balancing in Practice

    NASA Astrophysics Data System (ADS)

    Huang, Shih-Chieh; Coulom, Rémi; Lin, Shun-Shii

    Simulation balancing is a new technique to tune parameters of a playout policy for a Monte-Carlo game-playing program. So far, this algorithm had only been tested in a very artificial setting: it was limited to 5×5 and 6×6 Go, and required a stronger external program that served as a supervisor. In this paper, the effectiveness of simulation balancing is demonstrated in a more realistic setting. A state-of-the-art program, Erica, learned an improved playout policy on the 9×9 board, without requiring any external expert to provide position evaluations. The evaluations were collected by letting the program analyze positions by itself. The previous version of Erica learned pattern weights with the minorization-maximization algorithm. Thanks to simulation balancing, its playing strength was improved from a winning rate of 69% to 78% against Fuego 0.4.

  13. Monte Carlo simulations in Nuclear Medicine

    SciTech Connect

    Loudos, George K.

    2007-11-26

    Molecular imaging technologies provide unique abilities to localise signs of disease before symptoms appear, assist in drug testing, optimize and personalize therapy, and assess the efficacy of treatment regimes for different types of cancer. Monte Carlo simulation packages are used as an important tool for the optimal design of detector systems. In addition they have demonstrated potential to improve image quality and acquisition protocols. Many general purpose (MCNP, Geant4, etc) or dedicated codes (SimSET etc) have been developed aiming to provide accurate and fast results. Special emphasis will be given to GATE toolkit. The GATE code currently under development by the OpenGATE collaboration is the most accurate and promising code for performing realistic simulations. The purpose of this article is to introduce the non expert reader to the current status of MC simulations in nuclear medicine and briefly provide examples of current simulated systems, and present future challenges that include simulation of clinical studies and dosimetry applications.

  14. Monte Carlo simulations in Nuclear Medicine

    NASA Astrophysics Data System (ADS)

    Loudos, George K.

    2007-11-01

    Molecular imaging technologies provide unique abilities to localise signs of disease before symptoms appear, assist in drug testing, optimize and personalize therapy, and assess the efficacy of treatment regimes for different types of cancer. Monte Carlo simulation packages are used as an important tool for the optimal design of detector systems. In addition they have demonstrated potential to improve image quality and acquisition protocols. Many general purpose (MCNP, Geant4, etc) or dedicated codes (SimSET etc) have been developed aiming to provide accurate and fast results. Special emphasis will be given to GATE toolkit. The GATE code currently under development by the OpenGATE collaboration is the most accurate and promising code for performing realistic simulations. The purpose of this article is to introduce the non expert reader to the current status of MC simulations in nuclear medicine and briefly provide examples of current simulated systems, and present future challenges that include simulation of clinical studies and dosimetry applications.

  15. Monte Carlo Test Assembly for Item Pool Analysis and Extension

    ERIC Educational Resources Information Center

    Belov, Dmitry I.; Armstrong, Ronald D.

    2005-01-01

    A new test assembly algorithm based on a Monte Carlo random search is presented in this article. A major advantage of the Monte Carlo test assembly over other approaches (integer programming or enumerative heuristics) is that it performs a uniform sampling from the item pool, which provides every feasible item combination (test) with an equal…

  16. Economic Risk Analysis: Using Analytical and Monte Carlo Techniques.

    ERIC Educational Resources Information Center

    O'Donnell, Brendan R.; Hickner, Michael A.; Barna, Bruce A.

    2002-01-01

    Describes the development and instructional use of a Microsoft Excel spreadsheet template that facilitates analytical and Monte Carlo risk analysis of investment decisions. Discusses a variety of risk assessment methods followed by applications of the analytical and Monte Carlo methods. Uses a case study to illustrate use of the spreadsheet tool…

  17. abcpmc: Approximate Bayesian Computation for Population Monte-Carlo code

    NASA Astrophysics Data System (ADS)

    Akeret, Joel

    2015-04-01

    abcpmc is a Python Approximate Bayesian Computing (ABC) Population Monte Carlo (PMC) implementation based on Sequential Monte Carlo (SMC) with Particle Filtering techniques. It is extendable with k-nearest neighbour (KNN) or optimal local covariance matrix (OLCM) pertubation kernels and has built-in support for massively parallelized sampling on a cluster using MPI.

  18. A Primer in Monte Carlo Integration Using Mathcad

    ERIC Educational Resources Information Center

    Hoyer, Chad E.; Kegerreis, Jeb S.

    2013-01-01

    The essentials of Monte Carlo integration are presented for use in an upper-level physical chemistry setting. A Mathcad document that aids in the dissemination and utilization of this information is described and is available in the Supporting Information. A brief outline of Monte Carlo integration is given, along with ideas and pedagogy for…

  19. The Monte Carlo Method. Popular Lectures in Mathematics.

    ERIC Educational Resources Information Center

    Sobol', I. M.

    The Monte Carlo Method is a method of approximately solving mathematical and physical problems by the simulation of random quantities. The principal goal of this booklet is to suggest to specialists in all areas that they will encounter problems which can be solved by the Monte Carlo Method. Part I of the booklet discusses the simulation of random…

  20. Monte Carlo modelling of TRIGA research reactor

    NASA Astrophysics Data System (ADS)

    El Bakkari, B.; Nacir, B.; El Bardouni, T.; El Younoussi, C.; Merroun, O.; Htet, A.; Boulaich, Y.; Zoubair, M.; Boukhal, H.; Chakir, M.

    2010-10-01

    The Moroccan 2 MW TRIGA MARK II research reactor at Centre des Etudes Nucléaires de la Maâmora (CENM) achieved initial criticality on May 2, 2007. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes for their use in agriculture, industry, and medicine. This study deals with the neutronic analysis of the 2-MW TRIGA MARK II research reactor at CENM and validation of the results by comparisons with the experimental, operational, and available final safety analysis report (FSAR) values. The study was prepared in collaboration between the Laboratory of Radiation and Nuclear Systems (ERSN-LMR) from Faculty of Sciences of Tetuan (Morocco) and CENM. The 3-D continuous energy Monte Carlo code MCNP (version 5) was used to develop a versatile and accurate full model of the TRIGA core. The model represents in detailed all components of the core with literally no physical approximation. Continuous energy cross-section data from the more recent nuclear data evaluations (ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1, and JENDL-3.3) as well as S( α, β) thermal neutron scattering functions distributed with the MCNP code were used. The cross-section libraries were generated by using the NJOY99 system updated to its more recent patch file "up259". The consistency and accuracy of both the Monte Carlo simulation and neutron transport physics were established by benchmarking the TRIGA experiments. Core excess reactivity, total and integral control rods worth as well as power peaking factors were used in the validation process. Results of calculations are analysed and discussed.

  1. Accelerated GPU based SPECT Monte Carlo simulations.

    PubMed

    Garcia, Marie-Paule; Bert, Julien; Benoit, Didier; Bardiès, Manuel; Visvikis, Dimitris

    2016-06-01

    Monte Carlo (MC) modelling is widely used in the field of single photon emission computed tomography (SPECT) as it is a reliable technique to simulate very high quality scans. This technique provides very accurate modelling of the radiation transport and particle interactions in a heterogeneous medium. Various MC codes exist for nuclear medicine imaging simulations. Recently, new strategies exploiting the computing capabilities of graphical processing units (GPU) have been proposed. This work aims at evaluating the accuracy of such GPU implementation strategies in comparison to standard MC codes in the context of SPECT imaging. GATE was considered the reference MC toolkit and used to evaluate the performance of newly developed GPU Geant4-based Monte Carlo simulation (GGEMS) modules for SPECT imaging. Radioisotopes with different photon energies were used with these various CPU and GPU Geant4-based MC codes in order to assess the best strategy for each configuration. Three different isotopes were considered: (99m) Tc, (111)In and (131)I, using a low energy high resolution (LEHR) collimator, a medium energy general purpose (MEGP) collimator and a high energy general purpose (HEGP) collimator respectively. Point source, uniform source, cylindrical phantom and anthropomorphic phantom acquisitions were simulated using a model of the GE infinia II 3/8" gamma camera. Both simulation platforms yielded a similar system sensitivity and image statistical quality for the various combinations. The overall acceleration factor between GATE and GGEMS platform derived from the same cylindrical phantom acquisition was between 18 and 27 for the different radioisotopes. Besides, a full MC simulation using an anthropomorphic phantom showed the full potential of the GGEMS platform, with a resulting acceleration factor up to 71. The good agreement with reference codes and the acceleration factors obtained support the use of GPU implementation strategies for improving computational

  2. Accelerated GPU based SPECT Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Garcia, Marie-Paule; Bert, Julien; Benoit, Didier; Bardiès, Manuel; Visvikis, Dimitris

    2016-06-01

    Monte Carlo (MC) modelling is widely used in the field of single photon emission computed tomography (SPECT) as it is a reliable technique to simulate very high quality scans. This technique provides very accurate modelling of the radiation transport and particle interactions in a heterogeneous medium. Various MC codes exist for nuclear medicine imaging simulations. Recently, new strategies exploiting the computing capabilities of graphical processing units (GPU) have been proposed. This work aims at evaluating the accuracy of such GPU implementation strategies in comparison to standard MC codes in the context of SPECT imaging. GATE was considered the reference MC toolkit and used to evaluate the performance of newly developed GPU Geant4-based Monte Carlo simulation (GGEMS) modules for SPECT imaging. Radioisotopes with different photon energies were used with these various CPU and GPU Geant4-based MC codes in order to assess the best strategy for each configuration. Three different isotopes were considered: 99m Tc, 111In and 131I, using a low energy high resolution (LEHR) collimator, a medium energy general purpose (MEGP) collimator and a high energy general purpose (HEGP) collimator respectively. Point source, uniform source, cylindrical phantom and anthropomorphic phantom acquisitions were simulated using a model of the GE infinia II 3/8" gamma camera. Both simulation platforms yielded a similar system sensitivity and image statistical quality for the various combinations. The overall acceleration factor between GATE and GGEMS platform derived from the same cylindrical phantom acquisition was between 18 and 27 for the different radioisotopes. Besides, a full MC simulation using an anthropomorphic phantom showed the full potential of the GGEMS platform, with a resulting acceleration factor up to 71. The good agreement with reference codes and the acceleration factors obtained support the use of GPU implementation strategies for improving computational efficiency

  3. Quantum Monte Carlo studies on small molecules

    NASA Astrophysics Data System (ADS)

    Galek, Peter T. A.; Handy, Nicholas C.; Lester, William A., Jr.

    The Variational Monte Carlo (VMC) and Fixed-Node Diffusion Monte Carlo (FNDMC) methods have been examined, through studies on small molecules. New programs have been written which implement the (by now) standard algorithms for VMC and FNDMC. We have employed and investigated throughout our studies the accuracy of the common Slater-Jastrow trial wave function. Firstly, we have studied a range of sizes of the Jastrow correlation function of the Boys-Handy form, obtained using our optimization program with analytical derivatives of the central moments in the local energy. Secondly, we have studied the effects of Slater-type orbitals (STOs) that display the exact cusp behaviour at nuclei. The orbitals make up the all important trial determinant, which determines the fixed nodal surface. We report all-electron calculations for the ground state energies of Li2, Be2, H2O, NH3, CH4 and H2CO, in all cases but one with accuracy in excess of 95%. Finally, we report an investigation of the ground state energies, dissociation energies and ionization potentials of NH and NH+. Recent focus paid in the literature to these species allow for an extensive comparison with other ab initio methods. We obtain accurate properties for the species and reveal a favourable tendency for fixed-node and other systematic errors to cancel. As a result of our accurate predictions, we are able to obtain a value for the heat of formation of NH, which agrees to within less than 1 kcal mol-1 to other ab initio techniques and 0.2 kcal mol-1 of the experimental value.

  4. Monte Carlo scatter correction for SPECT

    NASA Astrophysics Data System (ADS)

    Liu, Zemei

    The goal of this dissertation is to present a quantitatively accurate and computationally fast scatter correction method that is robust and easily accessible for routine applications in SPECT imaging. A Monte Carlo based scatter estimation method is investigated and developed further. The Monte Carlo simulation program SIMIND (Simulating Medical Imaging Nuclear Detectors), was specifically developed to simulate clinical SPECT systems. The SIMIND scatter estimation (SSE) method was developed further using a multithreading technique to distribute the scatter estimation task across multiple threads running concurrently on multi-core CPU's to accelerate the scatter estimation process. An analytical collimator that ensures less noise was used during SSE. The research includes the addition to SIMIND of charge transport modeling in cadmium zinc telluride (CZT) detectors. Phenomena associated with radiation-induced charge transport including charge trapping, charge diffusion, charge sharing between neighboring detector pixels, as well as uncertainties in the detection process are addressed. Experimental measurements and simulation studies were designed for scintillation crystal based SPECT and CZT based SPECT systems to verify and evaluate the expanded SSE method. Jaszczak Deluxe and Anthropomorphic Torso Phantoms (Data Spectrum Corporation, Hillsborough, NC, USA) were used for experimental measurements and digital versions of the same phantoms employed during simulations to mimic experimental acquisitions. This study design enabled easy comparison of experimental and simulated data. The results have consistently shown that the SSE method performed similarly or better than the triple energy window (TEW) and effective scatter source estimation (ESSE) methods for experiments on all the clinical SPECT systems. The SSE method is proven to be a viable method for scatter estimation for routine clinical use.

  5. Vectorized Monte Carlo methods for reactor lattice analysis

    NASA Technical Reports Server (NTRS)

    Brown, F. B.

    1984-01-01

    Some of the new computational methods and equivalent mathematical representations of physics models used in the MCV code, a vectorized continuous-enery Monte Carlo code for use on the CYBER-205 computer are discussed. While the principal application of MCV is the neutronics analysis of repeating reactor lattices, the new methods used in MCV should be generally useful for vectorizing Monte Carlo for other applications. For background, a brief overview of the vector processing features of the CYBER-205 is included, followed by a discussion of the fundamentals of Monte Carlo vectorization. The physics models used in the MCV vectorized Monte Carlo code are then summarized. The new methods used in scattering analysis are presented along with details of several key, highly specialized computational routines. Finally, speedups relative to CDC-7600 scalar Monte Carlo are discussed.

  6. Recent advances and future prospects for Monte Carlo

    SciTech Connect

    Brown, Forrest B

    2010-01-01

    The history of Monte Carlo methods is closely linked to that of computers: The first known Monte Carlo program was written in 1947 for the ENIAC; a pre-release of the first Fortran compiler was used for Monte Carlo In 1957; Monte Carlo codes were adapted to vector computers in the 1980s, clusters and parallel computers in the 1990s, and teraflop systems in the 2000s. Recent advances include hierarchical parallelism, combining threaded calculations on multicore processors with message-passing among different nodes. With the advances In computmg, Monte Carlo codes have evolved with new capabilities and new ways of use. Production codes such as MCNP, MVP, MONK, TRIPOLI and SCALE are now 20-30 years old (or more) and are very rich in advanced featUres. The former 'method of last resort' has now become the first choice for many applications. Calculations are now routinely performed on office computers, not just on supercomputers. Current research and development efforts are investigating the use of Monte Carlo methods on FPGAs. GPUs, and many-core processors. Other far-reaching research is exploring ways to adapt Monte Carlo methods to future exaflop systems that may have 1M or more concurrent computational processes.

  7. Iterative acceleration methods for Monte Carlo and deterministic criticality calculations

    SciTech Connect

    Urbatsch, T.J.

    1995-11-01

    If you have ever given up on a nuclear criticality calculation and terminated it because it took so long to converge, you might find this thesis of interest. The author develops three methods for improving the fission source convergence in nuclear criticality calculations for physical systems with high dominance ratios for which convergence is slow. The Fission Matrix Acceleration Method and the Fission Diffusion Synthetic Acceleration (FDSA) Method are acceleration methods that speed fission source convergence for both Monte Carlo and deterministic methods. The third method is a hybrid Monte Carlo method that also converges for difficult problems where the unaccelerated Monte Carlo method fails. The author tested the feasibility of all three methods in a test bed consisting of idealized problems. He has successfully accelerated fission source convergence in both deterministic and Monte Carlo criticality calculations. By filtering statistical noise, he has incorporated deterministic attributes into the Monte Carlo calculations in order to speed their source convergence. He has used both the fission matrix and a diffusion approximation to perform unbiased accelerations. The Fission Matrix Acceleration method has been implemented in the production code MCNP and successfully applied to a real problem. When the unaccelerated calculations are unable to converge to the correct solution, they cannot be accelerated in an unbiased fashion. A Hybrid Monte Carlo method weds Monte Carlo and a modified diffusion calculation to overcome these deficiencies. The Hybrid method additionally possesses reduced statistical errors.

  8. A radiating shock evaluated using Implicit Monte Carlo Diffusion

    SciTech Connect

    Cleveland, M.; Gentile, N.

    2013-07-01

    Implicit Monte Carlo [1] (IMC) has been shown to be very expensive when used to evaluate a radiation field in opaque media. Implicit Monte Carlo Diffusion (IMD) [2], which evaluates a spatial discretized diffusion equation using a Monte Carlo algorithm, can be used to reduce the cost of evaluating the radiation field in opaque media [2]. This work couples IMD to the hydrodynamics equations to evaluate opaque diffusive radiating shocks. The Lowrie semi-analytic diffusive radiating shock benchmark[a] is used to verify our implementation of the coupled system of equations. (authors)

  9. Variance reduction in Monte Carlo analysis of rarefied gas diffusion.

    NASA Technical Reports Server (NTRS)

    Perlmutter, M.

    1972-01-01

    The problem of rarefied diffusion between parallel walls is solved using the Monte Carlo method. The diffusing molecules are evaporated or emitted from one of the two parallel walls and diffuse through another molecular species. The Monte Carlo analysis treats the diffusing molecule as undergoing a Markov random walk, and the local macroscopic properties are found as the expected value of the random variable, the random walk payoff. By biasing the transition probabilities and changing the collision payoffs, the expected Markov walk payoff is retained but its variance is reduced so that the Monte Carlo result has a much smaller error.

  10. Finding Planet Nine: a Monte Carlo approach

    NASA Astrophysics Data System (ADS)

    de la Fuente Marcos, C.; de la Fuente Marcos, R.

    2016-06-01

    Planet Nine is a hypothetical planet located well beyond Pluto that has been proposed in an attempt to explain the observed clustering in physical space of the perihelia of six extreme trans-Neptunian objects or ETNOs. The predicted approximate values of its orbital elements include a semimajor axis of 700 au, an eccentricity of 0.6, an inclination of 30°, and an argument of perihelion of 150°. Searching for this putative planet is already under way. Here, we use a Monte Carlo approach to create a synthetic population of Planet Nine orbits and study its visibility statistically in terms of various parameters and focusing on the aphelion configuration. Our analysis shows that, if Planet Nine exists and is at aphelion, it might be found projected against one out of the four specific areas in the sky. Each area is linked to a particular value of the longitude of the ascending node and two of them are compatible with an apsidal anti-alignment scenario. In addition and after studying the current statistics of ETNOs, a cautionary note on the robustness of the perihelia clustering is presented.

  11. Accelerated Monte Carlo Methods for Coulomb Collisions

    NASA Astrophysics Data System (ADS)

    Rosin, Mark; Ricketson, Lee; Dimits, Andris; Caflisch, Russel; Cohen, Bruce

    2014-03-01

    We present a new highly efficient multi-level Monte Carlo (MLMC) simulation algorithm for Coulomb collisions in a plasma. The scheme, initially developed and used successfully for applications in financial mathematics, is applied here to kinetic plasmas for the first time. The method is based on a Langevin treatment of the Landau-Fokker-Planck equation and has a rich history derived from the works of Einstein and Chandrasekhar. The MLMC scheme successfully reduces the computational cost of achieving an RMS error ɛ in the numerical solution to collisional plasma problems from (ɛ-3) - for the standard state-of-the-art Langevin and binary collision algorithms - to a theoretically optimal (ɛ-2) scaling, when used in conjunction with an underlying Milstein discretization to the Langevin equation. In the test case presented here, the method accelerates simulations by factors of up to 100. We summarize the scheme, present some tricks for improving its efficiency yet further, and discuss the method's range of applicability. Work performed for US DOE by LLNL under contract DE-AC52- 07NA27344 and by UCLA under grant DE-FG02-05ER25710.

  12. Monte Carlo Simulation of Critical Casimir Forces

    NASA Astrophysics Data System (ADS)

    Vasilyev, Oleg A.

    2015-03-01

    In the vicinity of the second order phase transition point long-range critical fluctuations of the order parameter appear. The second order phase transition in a critical binary mixture in the vicinity of the demixing point belongs to the universality class of the Ising model. The superfluid transition in liquid He belongs to the universality class of the XY model. The confinement of long-range fluctuations causes critical Casimir forces acting on confining surfaces or particles immersed in the critical substance. Last decade critical Casimir forces in binary mixtures and liquid helium were studied experimentally. The critical Casimir force in a film of a given thickness scales as a universal scaling function of the ratio of the film thickness to the bulk correlation length divided over the cube of the film thickness. Using Monte Carlo simulations we can compute critical Casimir forces and their scaling functions for lattice Ising and XY models which correspond to experimental results for the binary mixture and liquid helium, respectively. This chapter provides the description of numerical methods for computation of critical Casimir interactions for lattice models for plane-plane, plane-particle, and particle-particle geometries.

  13. Commensurabilities between ETNOs: a Monte Carlo survey

    NASA Astrophysics Data System (ADS)

    de la Fuente Marcos, C.; de la Fuente Marcos, R.

    2016-04-01

    Many asteroids in the main and trans-Neptunian belts are trapped in mean motion resonances with Jupiter and Neptune, respectively. As a side effect, they experience accidental commensurabilities among themselves. These commensurabilities define characteristic patterns that can be used to trace the source of the observed resonant behaviour. Here, we explore systematically the existence of commensurabilities between the known ETNOs using their heliocentric and barycentric semimajor axes, their uncertainties, and Monte Carlo techniques. We find that the commensurability patterns present in the known ETNO population resemble those found in the main and trans-Neptunian belts. Although based on small number statistics, such patterns can only be properly explained if most, if not all, of the known ETNOs are subjected to the resonant gravitational perturbations of yet undetected trans-Plutonian planets. We show explicitly that some of the statistically significant commensurabilities are compatible with the Planet Nine hypothesis; in particular, a number of objects may be trapped in the 5:3 and 3:1 mean motion resonances with a putative Planet Nine with semimajor axis ˜700 au.

  14. Markov Chain Monte Carlo and Irreversibility

    NASA Astrophysics Data System (ADS)

    Ottobre, Michela

    2016-06-01

    Markov Chain Monte Carlo (MCMC) methods are statistical methods designed to sample from a given measure π by constructing a Markov chain that has π as invariant measure and that converges to π. Most MCMC algorithms make use of chains that satisfy the detailed balance condition with respect to π; such chains are therefore reversible. On the other hand, recent work [18, 21, 28, 29] has stressed several advantages of using irreversible processes for sampling. Roughly speaking, irreversible diffusions converge to equilibrium faster (and lead to smaller asymptotic variance as well). In this paper we discuss some of the recent progress in the study of nonreversible MCMC methods. In particular: i) we explain some of the difficulties that arise in the analysis of nonreversible processes and we discuss some analytical methods to approach the study of continuous-time irreversible diffusions; ii) most of the rigorous results on irreversible diffusions are available for continuous-time processes; however, for computational purposes one needs to discretize such dynamics. It is well known that the resulting discretized chain will not, in general, retain all the good properties of the process that it is obtained from. In particular, if we want to preserve the invariance of the target measure, the chain might no longer be reversible. Therefore iii) we conclude by presenting an MCMC algorithm, the SOL-HMC algorithm [23], which results from a nonreversible discretization of a nonreversible dynamics.

  15. Error modes in implicit Monte Carlo

    SciTech Connect

    Martin, William Russell,; Brown, F. B.

    2001-01-01

    The Implicit Monte Carlo (IMC) method of Fleck and Cummings [1] has been used for years to analyze radiative transfer problems, such as those encountered in stellar atmospheres or inertial confinement fusion. Larsen and Mercier [2] have shown that the IMC method violates a maximum principle that is satisfied by the exact solution to the radiative transfer equation. Except for [2] and related papers regarding the maximum principle, there have been no other published results regarding the analysis of errors or convergence properties for the IMC method. This work presents an exact error analysis for the IMC method by using the analytical solutions for infinite medium geometry (0-D) to determine closed form expressions for the errors. The goal is to gain insight regarding the errors inherent in the IMC method by relating the exact 0-D errors to multi-dimensional geometry. Additional work (not described herein) has shown that adding a leakage term (i.e., a 'buckling' term) to the 0-D equations has relatively little effect on the IMC errors analyzed in this paper, so that the 0-D errors should provide useful guidance for the errors observed in multi-dimensional simulations.

  16. Improved method for implicit Monte Carlo

    SciTech Connect

    Brown, F. B.; Martin, W. R.

    2001-01-01

    The Implicit Monte Carlo (IMC) method has been used for over 30 years to analyze radiative transfer problems, such as those encountered in stellar atmospheres or inertial confinement fusion. Reference [2] provided an exact error analysis of IMC for 0-D problems and demonstrated that IMC can exhibit substantial errors when timesteps are large. These temporal errors are inherent in the method and are in addition to spatial discretization errors and approximations that address nonlinearities (due to variation of physical constants). In Reference [3], IMC and four other methods were analyzed in detail and compared on both theoretical grounds and the accuracy of numerical tests. As discussed in, two alternative schemes for solving the radiative transfer equations, the Carter-Forest (C-F) method and the Ahrens-Larsen (A-L) method, do not exhibit the errors found in IMC; for 0-D, both of these methods are exact for all time, while for 3-D, A-L is exact for all time and C-F is exact within a timestep. These methods can yield substantially superior results to IMC.

  17. Monte Carlo Production Management at CMS

    NASA Astrophysics Data System (ADS)

    Boudoul, G.; Franzoni, G.; Norkus, A.; Pol, A.; Srimanobhas, P.; Vlimant, J.-R.

    2015-12-01

    The analysis of the LHC data at the Compact Muon Solenoid (CMS) experiment requires the production of a large number of simulated events. During the RunI of LHC (20102012), CMS has produced over 12 Billion simulated events, organized in approximately sixty different campaigns each emulating specific detector conditions and LHC running conditions (pile up). In order to aggregate the information needed for the configuration and prioritization of the events production, assure the book-keeping of all the processing requests placed by the physics analysis groups, and to interface with the CMS production infrastructure, the web- based service Monte Carlo Management (McM) has been developed and put in production in 2013. McM is based on recent server infrastructure technology (CherryPy + AngularJS) and relies on a CouchDB database back-end. This contribution covers the one and half year of operational experience managing samples of simulated events for CMS, the evolution of its functionalities and the extension of its capability to monitor the status and advancement of the events production.

  18. Atomistic Monte Carlo Simulation of Lipid Membranes

    PubMed Central

    Wüstner, Daniel; Sklenar, Heinz

    2014-01-01

    Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches. We use our recently devised chain breakage/closure (CBC) local move set in the bond-/torsion angle space with the constant-bond-length approximation (CBLA) for the phospholipid dipalmitoylphosphatidylcholine (DPPC). We demonstrate rapid conformational equilibration for a single DPPC molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol. PMID:24469314

  19. Monte Carlo simulation of chromatin stretching.

    PubMed

    Aumann, Frank; Lankas, Filip; Caudron, Maïwen; Langowski, Jörg

    2006-04-01

    We present Monte Carlo (MC) simulations of the stretching of a single chromatin fiber. The model approximates the DNA by a flexible polymer chain with Debye-Hückel electrostatics and uses a two-angle zigzag model for the geometry of the linker DNA connecting the nucleosomes. The latter are represented by flat disks interacting via an attractive Gay-Berne potential. Our results show that the stiffness of the chromatin fiber strongly depends on the linker DNA length. Furthermore, changing the twisting angle between nucleosomes from 90 degrees to 130 degrees increases the stiffness significantly. An increase in the opening angle from 22 degrees to 34 degrees leads to softer fibers for small linker lengths. We observe that fibers containing a linker histone at each nucleosome are stiffer compared to those without the linker histone. The simulated persistence lengths and elastic moduli agree with experimental data. Finally, we show that the chromatin fiber does not behave as an isotropic elastic rod, but its rigidity depends on the direction of deformation: Chromatin is much more resistant to stretching than to bending. PMID:16711856

  20. Monte Carlo simulation of chromatin stretching

    NASA Astrophysics Data System (ADS)

    Aumann, Frank; Lankas, Filip; Caudron, Maïwen; Langowski, Jörg

    2006-04-01

    We present Monte Carlo (MC) simulations of the stretching of a single 30nm chromatin fiber. The model approximates the DNA by a flexible polymer chain with Debye-Hückel electrostatics and uses a two-angle zigzag model for the geometry of the linker DNA connecting the nucleosomes. The latter are represented by flat disks interacting via an attractive Gay-Berne potential. Our results show that the stiffness of the chromatin fiber strongly depends on the linker DNA length. Furthermore, changing the twisting angle between nucleosomes from 90° to 130° increases the stiffness significantly. An increase in the opening angle from 22° to 34° leads to softer fibers for small linker lengths. We observe that fibers containing a linker histone at each nucleosome are stiffer compared to those without the linker histone. The simulated persistence lengths and elastic moduli agree with experimental data. Finally, we show that the chromatin fiber does not behave as an isotropic elastic rod, but its rigidity depends on the direction of deformation: Chromatin is much more resistant to stretching than to bending.

  1. Extending canonical Monte Carlo methods: II

    NASA Astrophysics Data System (ADS)

    Velazquez, L.; Curilef, S.

    2010-04-01

    We have previously presented a methodology for extending canonical Monte Carlo methods inspired by a suitable extension of the canonical fluctuation relation C = β2langδE2rang compatible with negative heat capacities, C < 0. Now, we improve this methodology by including the finite size effects that reduce the precision of a direct determination of the microcanonical caloric curve β(E) = ∂S(E)/∂E, as well as by carrying out a better implementation of the MC schemes. We show that, despite the modifications considered, the extended canonical MC methods lead to an impressive overcoming of the so-called supercritical slowing down observed close to the region of the temperature driven first-order phase transition. In this case, the size dependence of the decorrelation time τ is reduced from an exponential growth to a weak power-law behavior, \\tau (N)\\propto N^{\\alpha } , as is shown in the particular case of the 2D seven-state Potts model where the exponent α = 0.14-0.18.

  2. Computing Entanglement Entropy in Quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Melko, Roger

    2012-02-01

    The scaling of entanglement entropy in quantum many-body wavefunctions is expected to be a fruitful resource for studying quantum phases and phase transitions in condensed matter. However, until the recent development of estimators for Renyi entropy in quantum Monte Carlo (QMC), we have been in the dark about the behaviour of entanglement in all but the simplest two-dimensional models. In this talk, I will outline the measurement techniques that allow access to the Renyi entropies in several different QMC methodologies. I will then discuss recent simulation results demonstrating the richness of entanglement scaling in 2D, including: the prevalence of the ``area law''; topological entanglement entropy in a gapped spin liquid; anomalous subleading logarithmic terms due to Goldstone modes; universal scaling at critical points; and examples of emergent conformal-like scaling in several gapless wavefunctions. Finally, I will explore the idea that ``long range entanglement'' may complement the notion of ``long range order'' for quantum phases and phase transitions which lack a conventional order parameter description.

  3. Linear Scaling Quantum Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Williamson, Andrew

    2002-03-01

    New developments to the quantum Monte Carlo approach are presented that improve the scaling of the time required to calculate the total energy of a configuration of electronic coordinates from N^3 to nearly linear[1]. The first factor of N is achieved by applying a unitary transform to the set of single particle orbitals used to construct the Slater determinant, creating a set of maximally localized Wannier orbitals. These localized functions are then truncated beyond a given cutoff radius to introduce sparsity into the Slater determinant. The second factor of N is achieved by evaluating the maximally localized Wannier orbitals on a cubic spline grid, which removes the size dependence of the basis set (e.g. plane waves, Gaussians) typically used to expand the orbitals. Application of this method to the calculation of the binding energy of carbon fullerenes and silicon nanostructures will be presented. An extension of the approach to deal with excited states of systems will also be presented in the context of the calculation of the excitonic gap of a variety of systems. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/LLNL under contract no. W-7405-Eng-48. [1] A.J. Williamson, R.Q. Hood and J.C. Grossman, Phys. Rev. Lett. 87 246406 (2001)

  4. Monte Carlo simulation framework for TMT

    NASA Astrophysics Data System (ADS)

    Vogiatzis, Konstantinos; Angeli, George Z.

    2008-07-01

    This presentation describes a strategy for assessing the performance of the Thirty Meter Telescope (TMT). A Monte Carlo Simulation Framework has been developed to combine optical modeling with Computational Fluid Dynamics simulations (CFD), Finite Element Analysis (FEA) and controls to model the overall performance of TMT. The framework consists of a two year record of observed environmental parameters such as atmospheric seeing, site wind speed and direction, ambient temperature and local sunset and sunrise times, along with telescope azimuth and elevation with a given sampling rate. The modeled optical, dynamic and thermal seeing aberrations are available in a matrix form for distinct values within the range of influencing parameters. These parameters are either part of the framework parameter set or can be derived from them at each time-step. As time advances, the aberrations are interpolated and combined based on the current value of their parameters. Different scenarios can be generated based on operating parameters such as venting strategy, optical calibration frequency and heat source control. Performance probability distributions are obtained and provide design guidance. The sensitivity of the system to design, operating and environmental parameters can be assessed in order to maximize the % of time the system meets the performance specifications.

  5. Commensurabilities between ETNOs: a Monte Carlo survey

    NASA Astrophysics Data System (ADS)

    de la Fuente Marcos, C.; de la Fuente Marcos, R.

    2016-07-01

    Many asteroids in the main and trans-Neptunian belts are trapped in mean motion resonances with Jupiter and Neptune, respectively. As a side effect, they experience accidental commensurabilities among themselves. These commensurabilities define characteristic patterns that can be used to trace the source of the observed resonant behaviour. Here, we explore systematically the existence of commensurabilities between the known ETNOs using their heliocentric and barycentric semimajor axes, their uncertainties, and Monte Carlo techniques. We find that the commensurability patterns present in the known ETNO population resemble those found in the main and trans-Neptunian belts. Although based on small number statistics, such patterns can only be properly explained if most, if not all, of the known ETNOs are subjected to the resonant gravitational perturbations of yet undetected trans-Plutonian planets. We show explicitly that some of the statistically significant commensurabilities are compatible with the Planet Nine hypothesis; in particular, a number of objects may be trapped in the 5:3 and 3:1 mean motion resonances with a putative Planet Nine with semimajor axis ˜700 au.

  6. DETERMINING UNCERTAINTY IN PHYSICAL PARAMETER MEASUREMENTS BY MONTE CARLO SIMULATION

    EPA Science Inventory

    A statistical approach, often called Monte Carlo Simulation, has been used to examine propagation of error with measurement of several parameters important in predicting environmental transport of chemicals. These parameters are vapor pressure, water solubility, octanol-water par...

  7. Combinatorial geometry domain decomposition strategies for Monte Carlo simulations

    SciTech Connect

    Li, G.; Zhang, B.; Deng, L.; Mo, Z.; Liu, Z.; Shangguan, D.; Ma, Y.; Li, S.; Hu, Z.

    2013-07-01

    Analysis and modeling of nuclear reactors can lead to memory overload for a single core processor when it comes to refined modeling. A method to solve this problem is called 'domain decomposition'. In the current work, domain decomposition algorithms for a combinatorial geometry Monte Carlo transport code are developed on the JCOGIN (J Combinatorial Geometry Monte Carlo transport INfrastructure). Tree-based decomposition and asynchronous communication of particle information between domains are described in the paper. Combination of domain decomposition and domain replication (particle parallelism) is demonstrated and compared with that of MERCURY code. A full-core reactor model is simulated to verify the domain decomposition algorithms using the Monte Carlo particle transport code JMCT (J Monte Carlo Transport Code), which has being developed on the JCOGIN infrastructure. Besides, influences of the domain decomposition algorithms to tally variances are discussed. (authors)

  8. Monte Carlo variance reduction approaches for non-Boltzmann tallies

    SciTech Connect

    Booth, T.E.

    1992-12-01

    Quantities that depend on the collective effects of groups of particles cannot be obtained from the standard Boltzmann transport equation. Monte Carlo estimates of these quantities are called non-Boltzmann tallies and have become increasingly important recently. Standard Monte Carlo variance reduction techniques were designed for tallies based on individual particles rather than groups of particles. Experience with non-Boltzmann tallies and analog Monte Carlo has demonstrated the severe limitations of analog Monte Carlo for many non-Boltzmann tallies. In fact, many calculations absolutely require variance reduction methods to achieve practical computation times. Three different approaches to variance reduction for non-Boltzmann tallies are described and shown to be unbiased. The advantages and disadvantages of each of the approaches are discussed.

  9. COMPARISON OF MONTE CARLO METHODS FOR NONLINEAR RADIATION TRANSPORT

    SciTech Connect

    W. R. MARTIN; F. B. BROWN

    2001-03-01

    Five Monte Carlo methods for solving the nonlinear thermal radiation transport equations are compared. The methods include the well-known Implicit Monte Carlo method (IMC) developed by Fleck and Cummings, an alternative to IMC developed by Carter and Forest, an ''exact'' method recently developed by Ahrens and Larsen, and two methods recently proposed by Martin and Brown. The five Monte Carlo methods are developed and applied to the radiation transport equation in a medium assuming local thermodynamic equilibrium. Conservation of energy is derived and used to define appropriate material energy update equations for each of the methods. Details of the Monte Carlo implementation are presented, both for the random walk simulation and the material energy update. Simulation results for all five methods are obtained for two infinite medium test problems and a 1-D test problem, all of which have analytical solutions. Conclusions regarding the relative merits of the various schemes are presented.

  10. OBJECT KINETIC MONTE CARLO SIMULATIONS OF CASCADE ANNEALING IN TUNGSTEN

    SciTech Connect

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2014-03-31

    The objective of this work is to study the annealing of primary cascade damage created by primary knock-on atoms (PKAs) of various energies, at various temperatures in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.

  11. Monte Carlo techniques for analyzing deep penetration problems

    SciTech Connect

    Cramer, S.N.; Gonnord, J.; Hendricks, J.S.

    1985-01-01

    A review of current methods and difficulties in Monte Carlo deep-penetration calculations is presented. Statistical uncertainty is discussed, and recent adjoint optimization of splitting, Russian roulette, and exponential transformation biasing is reviewed. Other aspects of the random walk and estimation processes are covered, including the relatively new DXANG angular biasing technique. Specific items summarized are albedo scattering, Monte Carlo coupling techniques with discrete ordinates and other methods, adjoint solutions, and multi-group Monte Carlo. The topic of code-generated biasing parameters is presented, including the creation of adjoint importance functions from forward calculations. Finally, current and future work in the area of computer learning and artificial intelligence is discussed in connection with Monte Carlo applications. 29 refs.

  12. Enhancements in Continuous-Energy Monte Carlo Capabilities in SCALE

    SciTech Connect

    Bekar, Kursat B; Celik, Cihangir; Wiarda, Dorothea; Peplow, Douglas E.; Rearden, Bradley T; Dunn, Michael E

    2013-01-01

    Monte Carlo tools in SCALE are commonly used in criticality safety calculations as well as sensitivity and uncertainty analysis, depletion, and criticality alarm system analyses. Recent improvements in the continuous-energy data generated by the AMPX code system and significant advancements in the continuous-energy treatment in the KENO Monte Carlo eigenvalue codes facilitate the use of SCALE Monte Carlo codes to model geometrically complex systems with enhanced solution fidelity. The addition of continuous-energy treatment to the SCALE Monaco code, which can be used with automatic variance reduction in the hybrid MAVRIC sequence, provides significant enhancements, especially for criticality alarm system modeling. This paper describes some of the advancements in continuous-energy Monte Carlo codes within the SCALE code system.

  13. Shift: A Massively Parallel Monte Carlo Radiation Transport Package

    SciTech Connect

    Pandya, Tara M; Johnson, Seth R; Davidson, Gregory G; Evans, Thomas M; Hamilton, Steven P

    2015-01-01

    This paper discusses the massively-parallel Monte Carlo radiation transport package, Shift, developed at Oak Ridge National Laboratory. It reviews the capabilities, implementation, and parallel performance of this code package. Scaling results demonstrate very good strong and weak scaling behavior of the implemented algorithms. Benchmark results from various reactor problems show that Shift results compare well to other contemporary Monte Carlo codes and experimental results.

  14. Study of the Transition Flow Regime using Monte Carlo Methods

    NASA Technical Reports Server (NTRS)

    Hassan, H. A.

    1999-01-01

    This NASA Cooperative Agreement presents a study of the Transition Flow Regime Using Monte Carlo Methods. The topics included in this final report are: 1) New Direct Simulation Monte Carlo (DSMC) procedures; 2) The DS3W and DS2A Programs; 3) Papers presented; 4) Miscellaneous Applications and Program Modifications; 5) Solution of Transitional Wake Flows at Mach 10; and 6) Turbulence Modeling of Shock-Dominated Fows with a k-Enstrophy Formulation.

  15. Development of Monte Carlo Capability for Orion Parachute Simulations

    NASA Technical Reports Server (NTRS)

    Moore, James W.

    2011-01-01

    Parachute test programs employ Monte Carlo simulation techniques to plan testing and make critical decisions related to parachute loads, rate-of-descent, or other parameters. This paper describes the development and use of a MATLAB-based Monte Carlo tool for three parachute drop test simulations currently used by NASA. The Decelerator System Simulation (DSS) is a legacy 6 Degree-of-Freedom (DOF) simulation used to predict parachute loads and descent trajectories. The Decelerator System Simulation Application (DSSA) is a 6-DOF simulation that is well suited for modeling aircraft extraction and descent of pallet-like test vehicles. The Drop Test Vehicle Simulation (DTVSim) is a 2-DOF trajectory simulation that is convenient for quick turn-around analysis tasks. These three tools have significantly different software architectures and do not share common input files or output data structures. Separate Monte Carlo tools were initially developed for each simulation. A recently-developed simulation output structure enables the use of the more sophisticated DSSA Monte Carlo tool with any of the core-simulations. The task of configuring the inputs for the nominal simulation is left to the existing tools. Once the nominal simulation is configured, the Monte Carlo tool perturbs the input set according to dispersion rules created by the analyst. These rules define the statistical distribution and parameters to be applied to each simulation input. Individual dispersed parameters are combined to create a dispersed set of simulation inputs. The Monte Carlo tool repeatedly executes the core-simulation with the dispersed inputs and stores the results for analysis. The analyst may define conditions on one or more output parameters at which to collect data slices. The tool provides a versatile interface for reviewing output of large Monte Carlo data sets while preserving the capability for detailed examination of individual dispersed trajectories. The Monte Carlo tool described in

  16. SCALE Monte Carlo Eigenvalue Methods and New Advancements

    SciTech Connect

    Goluoglu, Sedat; Leppanen, Jaakko; Petrie Jr, Lester M; Dunn, Michael E

    2010-01-01

    SCALE code system is developed and maintained by Oak Ridge National Laboratory to perform criticality safety, reactor analysis, radiation shielding, and spent fuel characterization for nuclear facilities and transportation/storage package designs. SCALE is a modular code system that includes several codes which use either Monte Carlo or discrete ordinates solution methodologies for solving relevant neutral particle transport equations. This paper describes some of the key capabilities of the Monte Carlo criticality safety codes within the SCALE code system.

  17. A Particle Population Control Method for Dynamic Monte Carlo

    NASA Astrophysics Data System (ADS)

    Sweezy, Jeremy; Nolen, Steve; Adams, Terry; Zukaitis, Anthony

    2014-06-01

    A general particle population control method has been derived from splitting and Russian Roulette for dynamic Monte Carlo particle transport. A well-known particle population control method, known as the particle population comb, has been shown to be a special case of this general method. This general method has been incorporated in Los Alamos National Laboratory's Monte Carlo Application Toolkit (MCATK) and examples of it's use are shown for both super-critical and sub-critical systems.

  18. Monte Carlo methods and applications in nuclear physics

    SciTech Connect

    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.

  19. Monte Carlo Hybrid Applied to Binary Stochastic Mixtures

    Energy Science and Technology Software Center (ESTSC)

    2008-08-11

    The purpose of this set of codes isto use an inexpensive, approximate deterministic flux distribution to generate weight windows, wihich will then be used to bound particle weights for the Monte Carlo code run. The process is not automated; the user must run the deterministic code and use the output file as a command-line argument for the Monte Carlo code. Two sets of text input files are included as test problems/templates.

  20. DPEMC: A Monte Carlo for double diffraction

    NASA Astrophysics Data System (ADS)

    Boonekamp, M.; Kúcs, T.

    2005-05-01

    We extend the POMWIG Monte Carlo generator developed by B. Cox and J. Forshaw, to include new models of central production through inclusive and exclusive double Pomeron exchange in proton-proton collisions. Double photon exchange processes are described as well, both in proton-proton and heavy-ion collisions. In all contexts, various models have been implemented, allowing for comparisons and uncertainty evaluation and enabling detailed experimental simulations. Program summaryTitle of the program:DPEMC, version 2.4 Catalogue identifier: ADVF Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVF Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: any computer with the FORTRAN 77 compiler under the UNIX or Linux operating systems Operating system: UNIX; Linux Programming language used: FORTRAN 77 High speed storage required:<25 MB No. of lines in distributed program, including test data, etc.: 71 399 No. of bytes in distributed program, including test data, etc.: 639 950 Distribution format: tar.gz Nature of the physical problem: Proton diffraction at hadron colliders can manifest itself in many forms, and a variety of models exist that attempt to describe it [A. Bialas, P.V. Landshoff, Phys. Lett. B 256 (1991) 540; A. Bialas, W. Szeremeta, Phys. Lett. B 296 (1992) 191; A. Bialas, R.A. Janik, Z. Phys. C 62 (1994) 487; M. Boonekamp, R. Peschanski, C. Royon, Phys. Rev. Lett. 87 (2001) 251806; Nucl. Phys. B 669 (2003) 277; R. Enberg, G. Ingelman, A. Kissavos, N. Timneanu, Phys. Rev. Lett. 89 (2002) 081801; R. Enberg, G. Ingelman, L. Motyka, Phys. Lett. B 524 (2002) 273; R. Enberg, G. Ingelman, N. Timneanu, Phys. Rev. D 67 (2003) 011301; B. Cox, J. Forshaw, Comput. Phys. Comm. 144 (2002) 104; B. Cox, J. Forshaw, B. Heinemann, Phys. Lett. B 540 (2002) 26; V. Khoze, A. Martin, M. Ryskin, Phys. Lett. B 401 (1997) 330; Eur. Phys. J. C 14 (2000) 525; Eur. Phys. J. C 19 (2001) 477; Erratum, Eur. Phys. J. C 20 (2001) 599; Eur

  1. Monte-Carlo simulation of Callisto's exosphere

    NASA Astrophysics Data System (ADS)

    Vorburger, A.; Wurz, P.; Lammer, H.; Barabash, S.; Mousis, O.

    2015-12-01

    We model Callisto's exosphere based on its ice as well as non-ice surface via the use of a Monte-Carlo exosphere model. For the ice component we implement two putative compositions that have been computed from two possible extreme formation scenarios of the satellite. One composition represents the oxidizing state and is based on the assumption that the building blocks of Callisto were formed in the protosolar nebula and the other represents the reducing state of the gas, based on the assumption that the satellite accreted from solids condensed in the jovian sub-nebula. For the non-ice component we implemented the compositions of typical CI as well as L type chondrites. Both chondrite types have been suggested to represent Callisto's non-ice composition best. As release processes we consider surface sublimation, ion sputtering and photon-stimulated desorption. Particles are followed on their individual trajectories until they either escape Callisto's gravitational attraction, return to the surface, are ionized, or are fragmented. Our density profiles show that whereas the sublimated species dominate close to the surface on the sun-lit side, their density profiles (with the exception of H and H2) decrease much more rapidly than the sputtered particles. The Neutral gas and Ion Mass (NIM) spectrometer, which is part of the Particle Environment Package (PEP), will investigate Callisto's exosphere during the JUICE mission. Our simulations show that NIM will be able to detect sublimated and sputtered particles from both the ice and non-ice surface. NIM's measured chemical composition will allow us to distinguish between different formation scenarios.

  2. Quantum Monte Carlo calculations on positronium compounds

    NASA Astrophysics Data System (ADS)

    Jiang, Nan

    The stability of compounds containing one or more positrons in addition to electrons and nuclei has been the focus of extensive scientific investigations. Interest in these compounds stems from the important role they play in the process of positron annihilation, which has become a useful technique in material science studies. Knowledge of these compounds comes mostly from calculations which are presently less difficult than laboratory experiments. Owing to the small binding energies of these compounds, quantum chemistry methods beyond the molecular orbital approximation must be used. Among them, the quantum Monte Carlo (QMC) method is most appealing because it is easy to implement, gives exact results within the fixed nodes approximation, and makes good use of existing approximate wavefunctions. Applying QMC to small systems like PsH for binding energy calculation is straightforward. To apply it to systems with heavier atoms, to systems for which the center-of-mass motion needs to be separated, and to calculate annihilation rates, special techniques must be developed. In this project a detailed study and several advancements to the QMC method are carried out. Positronium compounds PsH, Ps2, PsO, and Ps2O are studied with algorithms we developed. Results for PsH and Ps2 agree with the best accepted to date. Results for PsO confirm the stability of this compound, and are in fair agreement with an earlier calculation. Results for Ps2O establish the stability of this compound and give an approximate annihilation rate for the first time. Discussions will include an introduction to QMC methods, an in-depth discussion on the QMC formalism, presentation of new algorithms developed in this study, and procedures and results of QMC calculations on the above mentioned positronium compounds.

  3. Extending Diffusion Monte Carlo to Internal Coordinates

    NASA Astrophysics Data System (ADS)

    Petit, Andrew S.; McCoy, Anne B.

    2013-06-01

    Diffusion Monte Carlo (DMC) is a powerful technique for studying the properties of molecules and clusters that undergo large-amplitude, zero-point vibrational motions. However, the overall applicability of the method is limited by the need to work in Cartesian coordinates and therefore have available a full-dimensional potential energy surface (PES). As a result, the development of a reduced-dimensional DMC methodology has the potential to significantly extend the range of problems that DMC can address by allowing the calculations to be performed in the subset of coordinates that is physically relevant to the questions being asked, thereby eliminating the need for a full-dimensional PES. As a first step towards this goal, we describe here an internal coordinate extension of DMC that places no constraints on the choice of internal coordinates other than requiring them all to be independent. Using H_3^+ and its isotopologues as model systems, we demonstrate that the methodology is capable of successfully describing the ground state properties of highly fluxional molecules as well as, in conjunction with the fixed-node approximation, the ν=1 vibrationally excited states. The calculations of the fundamentals of H_3^+ and its isotopologues provided general insights into the properties of the nodal surfaces of vibrationally excited states. Specifically, we will demonstrate that analysis of ground state probability distributions can point to the set of coordinates that are less strongly coupled and therefore more suitable for use as nodal coordinates in the fixed-node approximation. In particular, we show that nodal surfaces defined in terms of the curvilinear normal mode coordinates are reasonable for the fundamentals of H_2D^+ and D_2H^+ despite both molecules being highly fluxional.

  4. Monte Carlo simulation of scenario probability distributions

    SciTech Connect

    Glaser, R.

    1996-10-23

    Suppose a scenario of interest can be represented as a series of events. A final result R may be viewed then as the intersection of three events, A, B, and C. The probability of the result P(R) in this case is the product P(R) = P(A) P(B {vert_bar} A) P(C {vert_bar} A {intersection} B). An expert may be reluctant to estimate P(R) as a whole yet agree to supply his notions of the component probabilities in the form of prior distributions. Each component prior distribution may be viewed as the stochastic characterization of the expert`s uncertainty regarding the true value of the component probability. Mathematically, the component probabilities are treated as independent random variables and P(R) as their product; the induced prior distribution for P(R) is determined which characterizes the expert`s uncertainty regarding P(R). It may be both convenient and adequate to approximate the desired distribution by Monte Carlo simulation. Software has been written for this task that allows a variety of component priors that experts with good engineering judgment might feel comfortable with. The priors are mostly based on so-called likelihood classes. The software permits an expert to choose for a given component event probability one of six types of prior distributions, and the expert specifies the parameter value(s) for that prior. Each prior is unimodal. The expert essentially decides where the mode is, how the probability is distributed in the vicinity of the mode, and how rapidly it attenuates away. Limiting and degenerate applications allow the expert to be vague or precise.

  5. Lattice Monte Carlo simulations of polymer melts

    NASA Astrophysics Data System (ADS)

    Hsu, Hsiao-Ping

    2014-12-01

    We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction 0.5. In order to reduce the local density fluctuations, we test a pre-packing process for the preparation of the initial configurations of the polymer melts, before the excluded volume interaction is switched on completely. This process leads to a significantly faster decrease of the number of overlapping monomers on the lattice. This is useful for simulating very large systems, where the statistical properties of the model with a marginally incomplete elimination of excluded volume violations are the same as those of the model with strictly excluded volume. We find that the internal mean square end-to-end distance for moderately stiff chains in a melt can be very well described by a freely rotating chain model with a precise estimate of the bond-bond orientational correlation between two successive bond vectors in equilibrium. The plot of the probability distributions of the reduced end-to-end distance of chains of different stiffness also shows that the data collapse is excellent and described very well by the Gaussian distribution for ideal chains. However, while our results confirm the systematic deviations between Gaussian statistics for the chain structure factor Sc(q) [minimum in the Kratky-plot] found by Wittmer et al. [EPL 77, 56003 (2007)] for fully flexible chains in a melt, we show that for the available chain length these deviations are no longer visible, when the chain stiffness is included. The mean square bond length and the compressibility estimated from collective structure factors depend slightly on the stiffness of the chains.

  6. Monte Carlo Simulations for Spinodal Decomposition

    NASA Astrophysics Data System (ADS)

    Sander, Evelyn; Wanner, Thomas

    1999-06-01

    This paper addresses the phenomenon of spinodal decomposition for the Cahn-Hilliard equation. Namely, we are interested in why most solutions to the Cahn-Hilliard equation which start near a homogeneous equilibrium u 0≡ μ in the spinodal interval exhibit phase separation with a characteristic wavelength when exiting a ball of radius R in a Hilbert space centered at u 0. There are two mathematical explanations for spinodal decomposition, due to Grant and to Maier-Paape and Wanner. In this paper, we numerically compare these two mathematical approaches. In fact, we are able to synthesize the understanding we gain from our numerics with the approach of Maier-Paape and Wanner, leading to a better understanding of the underlying mechanism for this behavior. With this new approach, we can explain spinodal decomposition for a longer time and larger radius than either of the previous two approaches. A rigorous mathematical explanation is contained in a separate paper. Our approach is to use Monte Carlo simulations to examine the dependence of R, the radius to which spinodal decomposition occurs, as a function of the parameter ɛ of the governing equation. We give a description of the dominating regions on the surface of the ball by estimating certain densities of the distributions of the exit points. We observe, and can show rigorously, that the behavior of most solutions originating near the equilibrium is determined completely by the linearization for an unexpectedly long time. We explain the mechanism for this unexpectedly linear behavior, and show that for some exceptional solutions this cannot be observed. We also describe the dynamics of these exceptional solutions.

  7. Monte Carlo simulations for spinodal decomposition

    SciTech Connect

    Sander, E.; Wanner, T.

    1999-06-01

    This paper addresses the phenomenon of spinodal decomposition for the Cahn-Hilliard equation. Namely, the authors are interested in why most solutions to the Cahn-Hilliard equation which start near a homogeneous equilibrium u{sub 0} {equivalent_to} {mu} in the spinodal interval exhibit phase separation with a characteristic wavelength when exiting a ball of radius R in a Hilbert space centered at u{sub 0}. There are two mathematical explanations for spinodal decomposition, due to Grant and to Maier-Paape and Wanner. In this paper, the authors numerically compare these two mathematical approaches. In fact, they are able to synthesize the understanding they gain from the numerics with the approach of Maier-Paape and Wanner, leading to a better understanding of the underlying mechanism for this behavior. With this new approach, they can explain spinodal decomposition for a longer time and larger radius than either of the previous two approaches. A rigorous mathematical explanation is contained in a separate paper. The approach is to use Monte Carlo simulations to examine the dependence of R, the radius to which spinodal decomposition occurs, as a function of the parameter {var_epsilon} of the governing equation. The authors give a description of the dominating regions on the surface of the ball by estimating certain densities of the distributions of the exit points. They observe, and can show rigorously, that the behavior of most solutions originating near the equilibrium is determined completely by the linearization for an unexpectedly long time. They explain the mechanism for this unexpectedly linear behavior, and show that for some exceptional solutions this cannot be observed. They also describe the dynamics of these exceptional solutions.

  8. Monte Carlo study of microdosimetric diamond detectors.

    PubMed

    Solevi, Paola; Magrin, Giulio; Moro, Davide; Mayer, Ramona

    2015-09-21

    Ion-beam therapy provides a high dose conformity and increased radiobiological effectiveness with respect to conventional radiation-therapy. Strict constraints on the maximum uncertainty on the biological weighted dose and consequently on the biological weighting factor require the determination of the radiation quality, defined as the types and energy spectra of the radiation at a specific point. However the experimental determination of radiation quality, in particular for an internal target, is not simple and the features of ion interactions and treatment delivery require dedicated and optimized detectors. Recently chemical vapor deposition (CVD) diamond detectors have been suggested as ion-beam therapy microdosimeters. Diamond detectors can be manufactured with small cross sections and thin shapes, ideal to cope with the high fluence rate. However the sensitive volume of solid state detectors significantly deviates from conventional microdosimeters, with a diameter that can be up to 1000 times the height. This difference requires a redefinition of the concept of sensitive thickness and a deep study of the secondary to primary radiation, of the wall effects and of the impact of the orientation of the detector with respect to the radiation field. The present work intends to study through Monte Carlo simulations the impact of the detector geometry on the determination of radiation quality quantities, in particular on the relative contribution of primary and secondary radiation. The dependence of microdosimetric quantities such as the unrestricted linear energy L and the lineal energy y are investigated for different detector cross sections, by varying the particle type (carbon ions and protons) and its energy. PMID:26309235

  9. Monte Carlo study of microdosimetric diamond detectors

    NASA Astrophysics Data System (ADS)

    Solevi, Paola; Magrin, Giulio; Moro, Davide; Mayer, Ramona

    2015-09-01

    Ion-beam therapy provides a high dose conformity and increased radiobiological effectiveness with respect to conventional radiation-therapy. Strict constraints on the maximum uncertainty on the biological weighted dose and consequently on the biological weighting factor require the determination of the radiation quality, defined as the types and energy spectra of the radiation at a specific point. However the experimental determination of radiation quality, in particular for an internal target, is not simple and the features of ion interactions and treatment delivery require dedicated and optimized detectors. Recently chemical vapor deposition (CVD) diamond detectors have been suggested as ion-beam therapy microdosimeters. Diamond detectors can be manufactured with small cross sections and thin shapes, ideal to cope with the high fluence rate. However the sensitive volume of solid state detectors significantly deviates from conventional microdosimeters, with a diameter that can be up to 1000 times the height. This difference requires a redefinition of the concept of sensitive thickness and a deep study of the secondary to primary radiation, of the wall effects and of the impact of the orientation of the detector with respect to the radiation field. The present work intends to study through Monte Carlo simulations the impact of the detector geometry on the determination of radiation quality quantities, in particular on the relative contribution of primary and secondary radiation. The dependence of microdosimetric quantities such as the unrestricted linear energy L and the lineal energy y are investigated for different detector cross sections, by varying the particle type (carbon ions and protons) and its energy.

  10. Monte Carlo Volcano Seismic Moment Tensors

    NASA Astrophysics Data System (ADS)

    Waite, G. P.; Brill, K. A.; Lanza, F.

    2015-12-01

    Inverse modeling of volcano seismic sources can provide insight into the geometry and dynamics of volcanic conduits. But given the logistical challenges of working on an active volcano, seismic networks are typically deficient in spatial and temporal coverage; this potentially leads to large errors in source models. In addition, uncertainties in the centroid location and moment-tensor components, including volumetric components, are difficult to constrain from the linear inversion results, which leads to a poor understanding of the model space. In this study, we employ a nonlinear inversion using a Monte Carlo scheme with the objective of defining robustly resolved elements of model space. The model space is randomized by centroid location and moment tensor eigenvectors. Point sources densely sample the summit area and moment tensors are constrained to a randomly chosen geometry within the inversion; Green's functions for the random moment tensors are all calculated from modeled single forces, making the nonlinear inversion computationally reasonable. We apply this method to very-long-period (VLP) seismic events that accompany minor eruptions at Fuego volcano, Guatemala. The library of single force Green's functions is computed with a 3D finite-difference modeling algorithm through a homogeneous velocity-density model that includes topography, for a 3D grid of nodes, spaced 40 m apart, within the summit region. The homogenous velocity and density model is justified by long wavelength of VLP data. The nonlinear inversion reveals well resolved model features and informs the interpretation through a better understanding of the possible models. This approach can also be used to evaluate possible station geometries in order to optimize networks prior to deployment.

  11. Monte carlo sampling of fission multiplicity.

    SciTech Connect

    Hendricks, J. S.

    2004-01-01

    Two new methods have been developed for fission multiplicity modeling in Monte Carlo calculations. The traditional method of sampling neutron multiplicity from fission is to sample the number of neutrons above or below the average. For example, if there are 2.7 neutrons per fission, three would be chosen 70% of the time and two would be chosen 30% of the time. For many applications, particularly {sup 3}He coincidence counting, a better estimate of the true number of neutrons per fission is required. Generally, this number is estimated by sampling a Gaussian distribution about the average. However, because the tail of the Gaussian distribution is negative and negative neutrons cannot be produced, a slight positive bias can be found in the average value. For criticality calculations, the result of rejecting the negative neutrons is an increase in k{sub eff} of 0.1% in some cases. For spontaneous fission, where the average number of neutrons emitted from fission is low, the error also can be unacceptably large. If the Gaussian width approaches the average number of fissions, 10% too many fission neutrons are produced by not treating the negative Gaussian tail adequately. The first method to treat the Gaussian tail is to determine a correction offset, which then is subtracted from all sampled values of the number of neutrons produced. This offset depends on the average value for any given fission at any energy and must be computed efficiently at each fission from the non-integrable error function. The second method is to determine a corrected zero point so that all neutrons sampled between zero and the corrected zero point are killed to compensate for the negative Gaussian tail bias. Again, the zero point must be computed efficiently at each fission. Both methods give excellent results with a negligible computing time penalty. It is now possible to include the full effects of fission multiplicity without the negative Gaussian tail bias.

  12. Quantum Monte Carlo Endstation for Petascale Computing

    SciTech Connect

    David Ceperley

    2011-03-02

    CUDA GPU platform. We restructured the CPU algorithms to express additional parallelism, minimize GPU-CPU communication, and efficiently utilize the GPU memory hierarchy. Using mixed precision on GT200 GPUs and MPI for intercommunication and load balancing, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core Xeon CPUs alone, while reproducing the double-precision CPU results within statistical error. We developed an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and used it to construct a primary ultra-high-pressure calibration based on the equation of state of cubic boron nitride. We computed the static contribution to the free energy with the QMC method and obtained the phonon contribution from density functional theory, yielding a high-accuracy calibration up to 900 GPa usable directly in experiment. We computed the anharmonic Raman frequency shift with QMC simulations as a function of pressure and temperature, allowing optical pressure calibration. In contrast to present experimental approaches, small systematic errors in the theoretical EOS do not increase with pressure, and no extrapolation is needed. This all-electron method is applicable to first-row solids, providing a new reference for ab initio calculations of solids and benchmarks for pseudopotential accuracy. We compared experimental and theoretical results on the momentum distribution and the quasiparticle renormalization factor in sodium. From an x-ray Compton-profile measurement of the valence-electron momentum density, we derived its discontinuity at the Fermi wavevector finding an accurate measure of the renormalization factor that we compared with quantum-Monte-Carlo and G0W0 calculations performed both on crystalline sodium and on the homogeneous electron gas. Our calculated results are in good agreement with the experiment. We have been studying the heat of formation for various Kubas complexes of molecular

  13. Implications of Monte Carlo Statistical Errors in Criticality Safety Assessments

    SciTech Connect

    Pevey, Ronald E.

    2005-09-15

    Most criticality safety calculations are performed using Monte Carlo techniques because of Monte Carlo's ability to handle complex three-dimensional geometries. For Monte Carlo calculations, the more histories sampled, the lower the standard deviation of the resulting estimates. The common intuition is, therefore, that the more histories, the better; as a result, analysts tend to run Monte Carlo analyses as long as possible (or at least to a minimum acceptable uncertainty). For Monte Carlo criticality safety analyses, however, the optimization situation is complicated by the fact that procedures usually require that an extra margin of safety be added because of the statistical uncertainty of the Monte Carlo calculations. This additional safety margin affects the impact of the choice of the calculational standard deviation, both on production and on safety. This paper shows that, under the assumptions of normally distributed benchmarking calculational errors and exact compliance with the upper subcritical limit (USL), the standard deviation that optimizes production is zero, but there is a non-zero value of the calculational standard deviation that minimizes the risk of inadvertently labeling a supercritical configuration as subcritical. Furthermore, this value is shown to be a simple function of the typical benchmarking step outcomes--the bias, the standard deviation of the bias, the upper subcritical limit, and the number of standard deviations added to calculated k-effectives before comparison to the USL.

  14. Coherent Scattering Imaging Monte Carlo Simulation

    NASA Astrophysics Data System (ADS)

    Hassan, Laila Abdulgalil Rafik

    Conventional mammography has poor contrast between healthy and cancerous tissues due to the small difference in attenuation properties. Coherent scatter potentially provides more information because interference of coherently scattered radiation depends on the average intermolecular spacing, and can be used to characterize tissue types. However, typical coherent scatter analysis techniques are not compatible with rapid low dose screening techniques. Coherent scatter slot scan imaging is a novel imaging technique which provides new information with higher contrast. In this work a simulation of coherent scatter was performed for slot scan imaging to assess its performance and provide system optimization. In coherent scatter imaging, the coherent scatter is exploited using a conventional slot scan mammography system with anti-scatter grids tilted at the characteristic angle of cancerous tissues. A Monte Carlo simulation was used to simulate the coherent scatter imaging. System optimization was performed across several parameters, including source voltage, tilt angle, grid distances, grid ratio, and shielding geometry. The contrast increased as the grid tilt angle increased beyond the characteristic angle for the modeled carcinoma. A grid tilt angle of 16 degrees yielded the highest contrast and signal to noise ratio (SNR). Also, contrast increased as the source voltage increased. Increasing grid ratio improved contrast at the expense of decreasing SNR. A grid ratio of 10:1 was sufficient to give a good contrast without reducing the intensity to a noise level. The optimal source to sample distance was determined to be such that the source should be located at the focal distance of the grid. A carcinoma lump of 0.5x0.5x0.5 cm3 in size was detectable which is reasonable considering the high noise due to the usage of relatively small number of incident photons for computational reasons. A further study is needed to study the effect of breast density and breast thickness

  15. Finding organic vapors - a Monte Carlo approach

    NASA Astrophysics Data System (ADS)

    Vuollekoski, Henri; Boy, Michael; Kerminen, Veli-Matti; Kulmala, Markku

    2010-05-01

    drawbacks in accuracy, the inability to find diurnal variation and the lack of size resolution. Here, we aim to shed some light onto the problem by applying an ad hoc Monte Carlo algorithm to a well established aerosol dynamical model, the University of Helsinki Multicomponent Aerosol model (UHMA). By performing a side-by-side comparison with measurement data within the algorithm, this approach has the significant advantage of decreasing the amount of manual labor. But more importantly, by basing the comparison on particle number size distribution data - a quantity that can be quite reliably measured - the accuracy of the results is good.

  16. Frequency domain optical tomography using a Monte Carlo perturbation method

    NASA Astrophysics Data System (ADS)

    Yamamoto, Toshihiro; Sakamoto, Hiroki

    2016-04-01

    A frequency domain Monte Carlo method is applied to near-infrared optical tomography, where an intensity-modulated light source with a given modulation frequency is used to reconstruct optical properties. The frequency domain reconstruction technique allows for better separation between the scattering and absorption properties of inclusions, even for ill-posed inverse problems, due to cross-talk between the scattering and absorption reconstructions. The frequency domain Monte Carlo calculation for light transport in an absorbing and scattering medium has thus far been analyzed mostly for the reconstruction of optical properties in simple layered tissues. This study applies a Monte Carlo calculation algorithm, which can handle complex-valued particle weights for solving a frequency domain transport equation, to optical tomography in two-dimensional heterogeneous tissues. The Jacobian matrix that is needed to reconstruct the optical properties is obtained by a first-order "differential operator" technique, which involves less variance than the conventional "correlated sampling" technique. The numerical examples in this paper indicate that the newly proposed Monte Carlo method provides reconstructed results for the scattering and absorption coefficients that compare favorably with the results obtained from conventional deterministic or Monte Carlo methods.

  17. Monte Carlo evaluation of kerma in an HDR brachytherapy bunker.

    PubMed

    Pérez-Calatayud, J; Granero, D; Ballester, F; Casal, E; Crispin, V; Puchades, V; León, A; Verdú, G

    2004-12-21

    In recent years, the use of high dose rate (HDR) after-loader machines has greatly increased due to the shift from traditional Cs-137/Ir-192 low dose rate (LDR) to HDR brachytherapy. The method used to calculate the required concrete and, where appropriate, lead shielding in the door is based on analytical methods provided by documents published by the ICRP, the IAEA and the NCRP. The purpose of this study is to perform a more realistic kerma evaluation at the entrance maze door of an HDR bunker using the Monte Carlo code GEANT4. The Monte Carlo results were validated experimentally. The spectrum at the maze entrance door, obtained with Monte Carlo, has an average energy of about 110 keV, maintaining a similar value along the length of the maze. The comparison of results from the aforementioned values with the Monte Carlo ones shows that results obtained using the albedo coefficient from the ICRP document more closely match those given by the Monte Carlo method, although the maximum value given by MC calculations is 30% greater. PMID:15724543

  18. TOPICAL REVIEW: Monte Carlo modelling of external radiotherapy photon beams

    NASA Astrophysics Data System (ADS)

    Verhaegen, Frank; Seuntjens, Jan

    2003-11-01

    An essential requirement for successful radiation therapy is that the discrepancies between dose distributions calculated at the treatment planning stage and those delivered to the patient are minimized. An important component in the treatment planning process is the accurate calculation of dose distributions. The most accurate way to do this is by Monte Carlo calculation of particle transport, first in the geometry of the external or internal source followed by tracking the transport and energy deposition in the tissues of interest. Additionally, Monte Carlo simulations allow one to investigate the influence of source components on beams of a particular type and their contaminant particles. Since the mid 1990s, there has been an enormous increase in Monte Carlo studies dealing specifically with the subject of the present review, i.e., external photon beam Monte Carlo calculations, aided by the advent of new codes and fast computers. The foundations for this work were laid from the late 1970s until the early 1990s. In this paper we will review the progress made in this field over the last 25 years. The review will be focused mainly on Monte Carlo modelling of linear accelerator treatment heads but sections will also be devoted to kilovoltage x-ray units and 60Co teletherapy sources.

  19. Monte Carlo modelling of external radiotherapy photon beams.

    PubMed

    Verhaegen, Frank; Seuntjens, Jan

    2003-11-01

    An essential requirement for successful radiation therapy is that the discrepancies between dose distributions calculated at the treatment planning stage and those delivered to the patient are minimized. An important component in the treatment planning process is the accurate calculation of dose distributions. The most accurate way to do this is by Monte Carlo calculation of particle transport, first in the geometry of the external or internal source followed by tracking the transport and energy deposition in the tissues of interest. Additionally, Monte Carlo simulations allow one to investigate the influence of source components on beams of a particular type and their contaminant particles. Since the mid 1990s, there has been an enormous increase in Monte Carlo studies dealing specifically with the subject of the present review, i.e., external photon beam Monte Carlo calculations, aided by the advent of new codes and fast computers. The foundations for this work were laid from the late 1970s until the early 1990s. In this paper we will review the progress made in this field over the last 25 years. The review will be focused mainly on Monte Carlo modelling of linear accelerator treatment heads but sections will also be devoted to kilovoltage x-ray units and 60Co teletherapy sources. PMID:14653555

  20. Monte Carlo treatment planning for photon and electron beams

    NASA Astrophysics Data System (ADS)

    Reynaert, N.; van der Marck, S. C.; Schaart, D. R.; Van der Zee, W.; Van Vliet-Vroegindeweij, C.; Tomsej, M.; Jansen, J.; Heijmen, B.; Coghe, M.; De Wagter, C.

    2007-04-01

    During the last few decades, accuracy in photon and electron radiotherapy has increased substantially. This is partly due to enhanced linear accelerator technology, providing more flexibility in field definition (e.g. the usage of computer-controlled dynamic multileaf collimators), which led to intensity modulated radiotherapy (IMRT). Important improvements have also been made in the treatment planning process, more specifically in the dose calculations. Originally, dose calculations relied heavily on analytic, semi-analytic and empirical algorithms. The more accurate convolution/superposition codes use pre-calculated Monte Carlo dose "kernels" partly accounting for tissue density heterogeneities. It is generally recognized that the Monte Carlo method is able to increase accuracy even further. Since the second half of the 1990s, several Monte Carlo dose engines for radiotherapy treatment planning have been introduced. To enable the use of a Monte Carlo treatment planning (MCTP) dose engine in clinical circumstances, approximations have been introduced to limit the calculation time. In this paper, the literature on MCTP is reviewed, focussing on patient modeling, approximations in linear accelerator modeling and variance reduction techniques. An overview of published comparisons between MC dose engines and conventional dose calculations is provided for phantom studies and clinical examples, evaluating the added value of MCTP in the clinic. An overview of existing Monte Carlo dose engines and commercial MCTP systems is presented and some specific issues concerning the commissioning of a MCTP system are discussed.

  1. Backward and Forward Monte Carlo Method in Polarized Radiative Transfer

    NASA Astrophysics Data System (ADS)

    Yong, Huang; Guo-Dong, Shi; Ke-Yong, Zhu

    2016-03-01

    In general, the Stocks vector cannot be calculated in reverse in the vector radiative transfer. This paper presents a novel backward and forward Monte Carlo simulation strategy to study the vector radiative transfer in the participated medium. A backward Monte Carlo process is used to calculate the ray trajectory and the endpoint of the ray. The Stocks vector is carried out by a forward Monte Carlo process. A one-dimensional graded index semi-transparent medium was presented as the physical model and the thermal emission consideration of polarization was studied in the medium. The solution process to non-scattering, isotropic scattering, and the anisotropic scattering medium, respectively, is discussed. The influence of the optical thickness and albedo on the Stocks vector are studied. The results show that the U, V-components of the apparent Stocks vector are very small, but the Q-component of the apparent Stocks vector is relatively larger, which cannot be ignored.

  2. Monte Carlo techniques for real-time quantum dynamics

    SciTech Connect

    Dowling, Mark R. . E-mail: dowling@physics.uq.edu.au; Davis, Matthew J.; Drummond, Peter D.; Corney, Joel F.

    2007-01-10

    The stochastic-gauge representation is a method of mapping the equation of motion for the quantum mechanical density operator onto a set of equivalent stochastic differential equations. One of the stochastic variables is termed the 'weight', and its magnitude is related to the importance of the stochastic trajectory. We investigate the use of Monte Carlo algorithms to improve the sampling of the weighted trajectories and thus reduce sampling error in a simulation of quantum dynamics. The method can be applied to calculations in real time, as well as imaginary time for which Monte Carlo algorithms are more-commonly used. The Monte-Carlo algorithms are applicable when the weight is guaranteed to be real, and we demonstrate how to ensure this is the case. Examples are given for the anharmonic oscillator, where large improvements over stochastic sampling are observed.

  3. Skin image reconstruction using Monte Carlo based color generation

    NASA Astrophysics Data System (ADS)

    Aizu, Yoshihisa; Maeda, Takaaki; Kuwahara, Tomohiro; Hirao, Tetsuji

    2010-11-01

    We propose a novel method of skin image reconstruction based on color generation using Monte Carlo simulation of spectral reflectance in the nine-layered skin tissue model. The RGB image and spectral reflectance of human skin are obtained by RGB camera and spectrophotometer, respectively. The skin image is separated into the color component and texture component. The measured spectral reflectance is used to evaluate scattering and absorption coefficients in each of the nine layers which are necessary for Monte Carlo simulation. Various skin colors are generated by Monte Carlo simulation of spectral reflectance in given conditions for the nine-layered skin tissue model. The new color component is synthesized to the original texture component to reconstruct the skin image. The method is promising for applications in the fields of dermatology and cosmetics.

  4. Tool for Rapid Analysis of Monte Carlo Simulations

    NASA Technical Reports Server (NTRS)

    Restrepo, Carolina; McCall, Kurt E.; Hurtado, John E.

    2011-01-01

    Designing a spacecraft, or any other complex engineering system, requires extensive simulation and analysis work. Oftentimes, the large amounts of simulation data generated are very di cult and time consuming to analyze, with the added risk of overlooking potentially critical problems in the design. The authors have developed a generic data analysis tool that can quickly sort through large data sets and point an analyst to the areas in the data set that cause specific types of failures. The Tool for Rapid Analysis of Monte Carlo simulations (TRAM) has been used in recent design and analysis work for the Orion vehicle, greatly decreasing the time it takes to evaluate performance requirements. A previous version of this tool was developed to automatically identify driving design variables in Monte Carlo data sets. This paper describes a new, parallel version, of TRAM implemented on a graphical processing unit, and presents analysis results for NASA's Orion Monte Carlo data to demonstrate its capabilities.

  5. Monte Carlo tests of the ELIPGRID-PC algorithm

    SciTech Connect

    Davidson, J.R.

    1995-04-01

    The standard tool for calculating the probability of detecting pockets of contamination called hot spots has been the ELIPGRID computer code of Singer and Wickman. The ELIPGRID-PC program has recently made this algorithm available for an IBM{reg_sign} PC. However, no known independent validation of the ELIPGRID algorithm exists. This document describes a Monte Carlo simulation-based validation of a modified version of the ELIPGRID-PC code. The modified ELIPGRID-PC code is shown to match Monte Carlo-calculated hot-spot detection probabilities to within {plus_minus}0.5% for 319 out of 320 test cases. The one exception, a very thin elliptical hot spot located within a rectangular sampling grid, differed from the Monte Carlo-calculated probability by about 1%. These results provide confidence in the ability of the modified ELIPGRID-PC code to accurately predict hot-spot detection probabilities within an acceptable range of error.

  6. Application of biasing techniques to the contributon Monte Carlo method

    SciTech Connect

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

    1980-01-01

    Recently, a new Monte Carlo Method called the Contribution Monte Carlo Method was developed. The method is based on the theory of contributions, and uses a new receipe for estimating target responses by a volume integral over the contribution current. The analog features of the new method were discussed in previous publications. The application of some biasing methods to the new contribution scheme is examined here. A theoretical model is developed that enables an analytic prediction of the benefit to be expected when these biasing schemes are applied to both the contribution method and regular Monte Carlo. This model is verified by a variety of numerical experiments and is shown to yield satisfying results, especially for deep-penetration problems. Other considerations regarding the efficient use of the new method are also discussed, and remarks are made as to the application of other biasing methods. 14 figures, 1 tables.

  7. Monte Carlo simulation in statistical physics: an introduction

    NASA Astrophysics Data System (ADS)

    Binder, K., Heermann, D. W.

    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. This fourth edition has been updated and a new chapter on Monte Carlo simulation of quantum-mechanical problems 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 the winner of the Berni J. Alder CECAM Award for Computational Physics 2001.

  8. Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization

    NASA Astrophysics Data System (ADS)

    Brady, Lucas T.; van Dam, Wim

    2016-03-01

    We explore to what extent path-integral quantum Monte Carlo methods can efficiently simulate quantum adiabatic optimization algorithms during a quantum tunneling process. Specifically we look at symmetric cost functions defined over n bits with a single potential barrier that a successful quantum adiabatic optimization algorithm will have to tunnel through. The height and width of this barrier depend on n , and by tuning these dependencies, we can make the optimization algorithm succeed or fail in polynomial time. In this article we compare the strength of quantum adiabatic tunneling with that of path-integral quantum Monte Carlo methods. We find numerical evidence that quantum Monte Carlo algorithms will succeed in the same regimes where quantum adiabatic optimization succeeds.

  9. SPQR: a Monte Carlo reactor kinetics code. [LMFBR

    SciTech Connect

    Cramer, S.N.; Dodds, H.L.

    1980-02-01

    The SPQR Monte Carlo code has been developed to analyze fast reactor core accident problems where conventional methods are considered inadequate. The code is based on the adiabatic approximation of the quasi-static method. This initial version contains no automatic material motion or feedback. An existing Monte Carlo code is used to calculate the shape functions and the integral quantities needed in the kinetics module. Several sample problems have been devised and analyzed. Due to the large statistical uncertainty associated with the calculation of reactivity in accident simulations, the results, especially at later times, differ greatly from deterministic methods. It was also found that in large uncoupled systems, the Monte Carlo method has difficulty in handling asymmetric perturbations.

  10. Monte Carlo calculation of monitor unit for electron arc therapy

    SciTech Connect

    Chow, James C. L.; Jiang Runqing

    2010-04-15

    Purpose: Monitor unit (MU) calculations for electron arc therapy were carried out using Monte Carlo simulations and verified by measurements. Variations in the dwell factor (DF), source-to-surface distance (SSD), and treatment arc angle ({alpha}) were studied. Moreover, the possibility of measuring the DF, which requires gantry rotation, using a solid water rectangular, instead of cylindrical, phantom was investigated. Methods: A phase space file based on the 9 MeV electron beam with rectangular cutout (physical size=2.6x21 cm{sup 2}) attached to the block tray holder of a Varian 21 EX linear accelerator (linac) was generated using the EGSnrc-based Monte Carlo code and verified by measurement. The relative output factor (ROF), SSD offset, and DF, needed in the MU calculation, were determined using measurements and Monte Carlo simulations. An ionization chamber, a radiographic film, a solid water rectangular phantom, and a cylindrical phantom made of polystyrene were used in dosimetry measurements. Results: Percentage deviations of ROF, SSD offset, and DF between measured and Monte Carlo results were 1.2%, 0.18%, and 1.5%, respectively. It was found that the DF decreased with an increase in {alpha}, and such a decrease in DF was more significant in the {alpha} range of 0 deg. - 60 deg. than 60 deg. - 120 deg. Moreover, for a fixed {alpha}, the DF increased with an increase in SSD. Comparing the DF determined using the rectangular and cylindrical phantom through measurements and Monte Carlo simulations, it was found that the DF determined by the rectangular phantom agreed well with that by the cylindrical one within {+-}1.2%. It shows that a simple setup of a solid water rectangular phantom was sufficient to replace the cylindrical phantom using our specific cutout to determine the DF associated with the electron arc. Conclusions: By verifying using dosimetry measurements, Monte Carlo simulations proved to be an alternative way to perform MU calculations effectively

  11. Monte Carlo Form-Finding Method for Tensegrity Structures

    NASA Astrophysics Data System (ADS)

    Li, Yue; Feng, Xi-Qiao; Cao, Yan-Ping

    2010-05-01

    In this paper, we propose a Monte Carlo-based approach to solve tensegrity form-finding problems. It uses a stochastic procedure to find the deterministic equilibrium configuration of a tensegrity structure. The suggested Monte Carlo form-finding (MCFF) method is highly efficient because it does not involve complicated matrix operations and symmetry analysis and it works for arbitrary initial configurations. Both regular and non-regular tensegrity problems of large scale can be solved. Some representative examples are presented to demonstrate the efficiency and accuracy of this versatile method.

  12. Bold Diagrammatic Monte Carlo for Fermionic and Fermionized Systems

    NASA Astrophysics Data System (ADS)

    Svistunov, Boris

    2013-03-01

    In three different fermionic cases--repulsive Hubbard model, resonant fermions, and fermionized spins-1/2 (on triangular lattice)--we observe the phenomenon of sign blessing: Feynman diagrammatic series features finite convergence radius despite factorial growth of the number of diagrams with diagram order. Bold diagrammatic Monte Carlo technique allows us to sample millions of skeleton Feynman diagrams. With the universal fermionization trick we can fermionize essentially any (bosonic, spin, mixed, etc.) lattice system. The combination of fermionization and Bold diagrammatic Monte Carlo yields a universal first-principle approach to strongly correlated lattice systems, provided the sign blessing is a generic fermionic phenomenon. Supported by NSF and DARPA

  13. A review of best practices for Monte Carlo criticality calculations

    SciTech Connect

    Brown, Forrest B

    2009-01-01

    Monte Carlo methods have been used to compute k{sub eff} and the fundamental mode eigenfunction of critical systems since the 1950s. While such calculations have become routine using standard codes such as MCNP and SCALE/KENO, there still remain 3 concerns that must be addressed to perform calculations correctly: convergence of k{sub eff} and the fission distribution, bias in k{sub eff} and tally results, and bias in statistics on tally results. This paper provides a review of the fundamental problems inherent in Monte Carlo criticality calculations. To provide guidance to practitioners, suggested best practices for avoiding these problems are discussed and illustrated by examples.

  14. Mesh Optimization for Monte Carlo-Based Optical Tomography

    PubMed Central

    Edmans, Andrew; Intes, Xavier

    2015-01-01

    Mesh-based Monte Carlo techniques for optical imaging allow for accurate modeling of light propagation in complex biological tissues. Recently, they have been developed within an efficient computational framework to be used as a forward model in optical tomography. However, commonly employed adaptive mesh discretization techniques have not yet been implemented for Monte Carlo based tomography. Herein, we propose a methodology to optimize the mesh discretization and analytically rescale the associated Jacobian based on the characteristics of the forward model. We demonstrate that this method maintains the accuracy of the forward model even in the case of temporal data sets while allowing for significant coarsening or refinement of the mesh. PMID:26566523

  15. A Monte Carlo method for combined segregation and linkage analysis.

    PubMed Central

    Guo, S W; Thompson, E A

    1992-01-01

    We introduce a Monte Carlo approach to combined segregation and linkage analysis of a quantitative trait observed in an extended pedigree. In conjunction with the Monte Carlo method of likelihood-ratio evaluation proposed by Thompson and Guo, the method provides for estimation and hypothesis testing. The greatest attraction of this approach is its ability to handle complex genetic models and large pedigrees. Two examples illustrate the practicality of the method. One is of simulated data on a large pedigree; the other is a reanalysis of published data previously analyzed by other methods. PMID:1415253

  16. Enhancements for Multi-Player Monte-Carlo Tree Search

    NASA Astrophysics Data System (ADS)

    Nijssen, J. (Pim) A. M.; Winands, Mark H. M.

    Monte-Carlo Tree Search (MCTS) is becoming increasingly popular for playing multi-player games. In this paper we propose two enhancements for MCTS in multi-player games: (1) Progressive History and (2) Multi-Player Monte-Carlo Tree Search Solver (MP-MCTS-Solver). We analyze the performance of these enhancements in two different multi-player games: Focus and Chinese Checkers. Based on the experimental results we conclude that Progressive History is a considerable improvement in both games and MP-MCTS-Solver, using the standard update rule, is a genuine improvement in Focus.

  17. Modelling cerebral blood oxygenation using Monte Carlo XYZ-PA

    NASA Astrophysics Data System (ADS)

    Zam, Azhar; Jacques, Steven L.; Alexandrov, Sergey; Li, Youzhi; Leahy, Martin J.

    2013-02-01

    Continuous monitoring of cerebral blood oxygenation is critically important for the management of many lifethreatening conditions. Non-invasive monitoring of cerebral blood oxygenation with a photoacoustic technique offers advantages over current invasive and non-invasive methods. We introduce a Monte Carlo XYZ-PA to model the energy deposition in 3D and the time-resolved pressures and velocity potential based on the energy absorbed by the biological tissue. This paper outlines the benefits of using Monte Carlo XYZ-PA for optimization of photoacoustic measurement and imaging. To the best of our knowledge this is the first fully integrated tool for photoacoustic modelling.

  18. Novel Quantum Monte Carlo Approaches for Quantum Liquids

    NASA Astrophysics Data System (ADS)

    Rubenstein, Brenda M.

    Quantum Monte Carlo methods are a powerful suite of techniques for solving the quantum many-body problem. By using random numbers to stochastically sample quantum properties, QMC methods are capable of studying low-temperature quantum systems well beyond the reach of conventional deterministic techniques. QMC techniques have likewise been indispensible tools for augmenting our current knowledge of superfluidity and superconductivity. In this thesis, I present two new quantum Monte Carlo techniques, the Monte Carlo Power Method and Bose-Fermi Auxiliary-Field Quantum Monte Carlo, and apply previously developed Path Integral Monte Carlo methods to explore two new phases of quantum hard spheres and hydrogen. I lay the foundation for a subsequent description of my research by first reviewing the physics of quantum liquids in Chapter One and the mathematics behind Quantum Monte Carlo algorithms in Chapter Two. I then discuss the Monte Carlo Power Method, a stochastic way of computing the first several extremal eigenvalues of a matrix too memory-intensive to be stored and therefore diagonalized. As an illustration of the technique, I demonstrate how it can be used to determine the second eigenvalues of the transition matrices of several popular Monte Carlo algorithms. This information may be used to quantify how rapidly a Monte Carlo algorithm is converging to the equilibrium probability distribution it is sampling. I next present the Bose-Fermi Auxiliary-Field Quantum Monte Carlo algorithm. This algorithm generalizes the well-known Auxiliary-Field Quantum Monte Carlo algorithm for fermions to bosons and Bose-Fermi mixtures. Despite some shortcomings, the Bose-Fermi Auxiliary-Field Quantum Monte Carlo algorithm represents the first exact technique capable of studying Bose-Fermi mixtures of any size in any dimension. In Chapter Six, I describe a new Constant Stress Path Integral Monte Carlo algorithm for the study of quantum mechanical systems under high pressures. While

  19. Overview of the MCU Monte Carlo Software Package

    NASA Astrophysics Data System (ADS)

    Kalugin, M. A.; Oleynik, D. S.; Shkarovsky, D. A.

    2014-06-01

    MCU (Monte Carlo Universal) is a project on development and practical use of a universal computer code for simulation of particle transport (neutrons, photons, electrons, positrons) in three-dimensional systems by means of the Monte Carlo method. This paper provides the information on the current state of the project. The developed libraries of constants are briefly described, and the potentialities of the MCU-5 package modules and the executable codes compiled from them are characterized. Examples of important problems of reactor physics solved with the code are presented.

  20. Monte Carlo simulations of phosphate polyhedron connectivity in glasses

    SciTech Connect

    ALAM,TODD M.

    2000-01-01

    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.

  1. Monte Carlo Simulations of Phosphate Polyhedron Connectivity in Glasses

    SciTech Connect

    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.

  2. Monte Carlo studies of nuclei and quantum liquid drops

    SciTech Connect

    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.

  3. A Monte Carlo Study of Six Models of Change.

    ERIC Educational Resources Information Center

    Corder-Bolz, Charles R.

    A Monte Carlo Study was conducted to evaluate six models commonly used to evaluate change. The results revealed specific problems with each. Analysis of covariance and analysis of variance of residualized gain scores appeared to substantially and consistently overestimate the change effects. Multiple factor analysis of variance models utilizing…

  4. A Variational Monte Carlo Approach to Atomic Structure

    ERIC Educational Resources Information Center

    Davis, Stephen L.

    2007-01-01

    The practicality and usefulness of variational Monte Carlo calculations to atomic structure are demonstrated. It is found to succeed in quantitatively illustrating electron shielding, effective nuclear charge, l-dependence of the orbital energies, and singlet-tripetenergy splitting and ionization energy trends in atomic structure theory.

  5. Present Status and Extensions of the Monte Carlo Performance Benchmark

    NASA Astrophysics Data System (ADS)

    Hoogenboom, J. Eduard; Petrovic, Bojan; Martin, William R.

    2014-06-01

    The NEA Monte Carlo Performance benchmark started in 2011 aiming to monitor over the years the abilities to perform a full-size Monte Carlo reactor core calculation with a detailed power production for each fuel pin with axial distribution. This paper gives an overview of the contributed results thus far. It shows that reaching a statistical accuracy of 1 % for most of the small fuel zones requires about 100 billion neutron histories. The efficiency of parallel execution of Monte Carlo codes on a large number of processor cores shows clear limitations for computer clusters with common type computer nodes. However, using true supercomputers the speedup of parallel calculations is increasing up to large numbers of processor cores. More experience is needed from calculations on true supercomputers using large numbers of processors in order to predict if the requested calculations can be done in a short time. As the specifications of the reactor geometry for this benchmark test are well suited for further investigations of full-core Monte Carlo calculations and a need is felt for testing other issues than its computational performance, proposals are presented for extending the benchmark to a suite of benchmark problems for evaluating fission source convergence for a system with a high dominance ratio, for coupling with thermal-hydraulics calculations to evaluate the use of different temperatures and coolant densities and to study the correctness and effectiveness of burnup calculations. Moreover, other contemporary proposals for a full-core calculation with realistic geometry and material composition will be discussed.

  6. Monte Carlo Capabilities of the SCALE Code System

    NASA Astrophysics Data System (ADS)

    Rearden, B. T.; Petrie, L. M.; Peplow, D. E.; Bekar, K. B.; Wiarda, D.; Celik, C.; Perfetti, C. M.; Ibrahim, A. M.; Hart, S. W. D.; Dunn, M. E.

    2014-06-01

    SCALE is a widely used suite of tools for nuclear systems modeling and simulation that provides comprehensive, verified and validated, user-friendly capabilities for criticality safety, reactor physics, radiation shielding, and sensitivity and uncertainty analysis. For more than 30 years, regulators, licensees, and research institutions around the world have used SCALE for nuclear safety analysis and design. SCALE provides a "plug-and-play" framework that includes three deterministic and three Monte Carlo radiation transport solvers that can be selected based on the desired solution, including hybrid deterministic/Monte Carlo simulations. SCALE includes the latest nuclear data libraries for continuous-energy and multigroup radiation transport as well as activation, depletion, and decay calculations. SCALE's graphical user interfaces assist with accurate system modeling, visualization, and convenient access to desired results. SCALE 6.2, to be released in 2014, will provide several new capabilities and significant improvements in many existing features, especially with expanded continuous-energy Monte Carlo capabilities for criticality safety, shielding, depletion, and sensitivity and uncertainty analysis. An overview of the Monte Carlo capabilities of SCALE is provided here, with emphasis on new features for SCALE 6.2.

  7. A Monte Carlo photocurrent/photoemission computer program

    NASA Technical Reports Server (NTRS)

    Chadsey, W. L.; Ragona, C.

    1972-01-01

    A Monte Carlo computer program was developed for the computation of photocurrents and photoemission in gamma (X-ray)-irradiated materials. The program was used for computation of radiation-induced surface currents on space vehicles and the computation of radiation-induced space charge environments within space vehicles.

  8. Applications of the Monte Carlo radiation transport toolkit at LLNL

    NASA Astrophysics Data System (ADS)

    Sale, Kenneth E.; Bergstrom, Paul M., Jr.; Buck, Richard M.; Cullen, Dermot; Fujino, D.; Hartmann-Siantar, Christine

    1999-09-01

    Modern Monte Carlo radiation transport codes can be applied to model most applications of radiation, from optical to TeV photons, from thermal neutrons to heavy ions. Simulations can include any desired level of detail in three-dimensional geometries using the right level of detail in the reaction physics. The technology areas to which we have applied these codes include medical applications, defense, safety and security programs, nuclear safeguards and industrial and research system design and control. The main reason such applications are interesting is that by using these tools substantial savings of time and effort (i.e. money) can be realized. In addition it is possible to separate out and investigate computationally effects which can not be isolated and studied in experiments. In model calculations, just as in real life, one must take care in order to get the correct answer to the right question. Advancing computing technology allows extensions of Monte Carlo applications in two directions. First, as computers become more powerful more problems can be accurately modeled. Second, as computing power becomes cheaper Monte Carlo methods become accessible more widely. An overview of the set of Monte Carlo radiation transport tools in use a LLNL will be presented along with a few examples of applications and future directions.

  9. Monte Carlo capabilities of the SCALE code system

    DOE PAGESBeta

    Rearden, Bradley T.; Petrie, Jr., Lester M.; Peplow, Douglas E.; Bekar, Kursat B.; Wiarda, Dorothea; Celik, Cihangir; Perfetti, Christopher M.; Ibrahim, Ahmad M.; Hart, S. W. D.; Dunn, Michael E.; et al

    2014-09-12

    SCALE is a broadly used suite of tools for nuclear systems modeling and simulation that provides comprehensive, verified and validated, user-friendly capabilities for criticality safety, reactor physics, radiation shielding, and sensitivity and uncertainty analysis. For more than 30 years, regulators, licensees, and research institutions around the world have used SCALE for nuclear safety analysis and design. SCALE provides a “plug-and-play” framework that includes three deterministic and three Monte Carlo radiation transport solvers that can be selected based on the desired solution, including hybrid deterministic/Monte Carlo simulations. SCALE includes the latest nuclear data libraries for continuous-energy and multigroup radiation transport asmore » well as activation, depletion, and decay calculations. SCALE’s graphical user interfaces assist with accurate system modeling, visualization, and convenient access to desired results. SCALE 6.2 will provide several new capabilities and significant improvements in many existing features, especially with expanded continuous-energy Monte Carlo capabilities for criticality safety, shielding, depletion, and sensitivity and uncertainty analysis. Finally, an overview of the Monte Carlo capabilities of SCALE is provided here, with emphasis on new features for SCALE 6.2.« less

  10. Monte Carlo capabilities of the SCALE code system

    SciTech Connect

    Rearden, Bradley T.; Petrie, Jr., Lester M.; Peplow, Douglas E.; Bekar, Kursat B.; Wiarda, Dorothea; Celik, Cihangir; Perfetti, Christopher M.; Ibrahim, Ahmad M.; Hart, S. W. D.; Dunn, Michael E.; Marshall, William J.

    2014-09-12

    SCALE is a broadly used suite of tools for nuclear systems modeling and simulation that provides comprehensive, verified and validated, user-friendly capabilities for criticality safety, reactor physics, radiation shielding, and sensitivity and uncertainty analysis. For more than 30 years, regulators, licensees, and research institutions around the world have used SCALE for nuclear safety analysis and design. SCALE provides a “plug-and-play” framework that includes three deterministic and three Monte Carlo radiation transport solvers that can be selected based on the desired solution, including hybrid deterministic/Monte Carlo simulations. SCALE includes the latest nuclear data libraries for continuous-energy and multigroup radiation transport as well as activation, depletion, and decay calculations. SCALE’s graphical user interfaces assist with accurate system modeling, visualization, and convenient access to desired results. SCALE 6.2 will provide several new capabilities and significant improvements in many existing features, especially with expanded continuous-energy Monte Carlo capabilities for criticality safety, shielding, depletion, and sensitivity and uncertainty analysis. Finally, an overview of the Monte Carlo capabilities of SCALE is provided here, with emphasis on new features for SCALE 6.2.

  11. Automated variance reduction for Monte Carlo shielding analyses with MCNP

    NASA Astrophysics Data System (ADS)

    Radulescu, Georgeta

    Variance reduction techniques are employed in Monte Carlo analyses to increase the number of particles in the space phase of interest and thereby lower the variance of statistical estimation. Variance reduction parameters are required to perform Monte Carlo calculations. It is well known that adjoint solutions, even approximate ones, are excellent biasing functions that can significantly increase the efficiency of a Monte Carlo calculation. In this study, an automated method of generating Monte Carlo variance reduction parameters, and of implementing the source energy biasing and the weight window technique in MCNP shielding calculations has been developed. The method is based on the approach used in the SAS4 module of the SCALE code system, which derives the biasing parameters from an adjoint one-dimensional Discrete Ordinates calculation. Unlike SAS4 that determines the radial and axial dose rates of a spent fuel cask in separate calculations, the present method provides energy and spatial biasing parameters for the entire system that optimize the simulation of particle transport towards all external surfaces of a spent fuel cask. The energy and spatial biasing parameters are synthesized from the adjoint fluxes of three one-dimensional Discrete Ordinates adjoint calculations. Additionally, the present method accommodates multiple source regions, such as the photon sources in light-water reactor spent nuclear fuel assemblies, in one calculation. With this automated method, detailed and accurate dose rate maps for photons, neutrons, and secondary photons outside spent fuel casks or other containers can be efficiently determined with minimal efforts.

  12. Reagents for Electrophilic Amination: A Quantum Monte CarloStudy

    SciTech Connect

    Amador-Bedolla, Carlos; Salomon-Ferrer, Romelia; Lester Jr.,William A.; Vazquez-Martinez, Jose A.; Aspuru-Guzik, Alan

    2006-11-01

    Electroamination is an appealing synthetic strategy toconstruct carbon-nitrogen bonds. We explore the use of the quantum MonteCarlo method and a proposed variant of the electron-pair localizationfunction--the electron-pair localization function density--as a measureof the nucleophilicity of nitrogen lone-pairs as a possible screeningprocedure for electrophilic reagents.

  13. MODELING LEACHING OF VIRUSES BY THE MONTE CARLO METHOD

    EPA Science Inventory

    A predictive screening model was developed for fate and transport
    of viruses in the unsaturated zone. A database of input parameters
    allowed Monte Carlo analysis with the model. The resulting kernel
    densities of predicted attenuation during percolation indicated very ...

  14. Microbial contamination in poultry chillers estimated by Monte Carlo simulations

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The risk of microbial contamination during poultry processing may be reduced by the operating characteristics of the chiller. The performance of air chillers and immersion chillers were compared in terms of pre-chill and post-chill contamination using Monte Carlo simulations. Three parameters were u...

  15. Error estimations and their biases in Monte Carlo eigenvalue calculations

    SciTech Connect

    Ueki, Taro; Mori, Takamasa; Nakagawa, Masayuki

    1997-01-01

    In the Monte Carlo eigenvalue calculation of neutron transport, the eigenvalue is calculated as the average of multiplication factors from cycles, which are called the cycle k{sub eff}`s. Biases in the estimators of the variance and intercycle covariances in Monte Carlo eigenvalue calculations are analyzed. The relations among the real and apparent values of variances and intercycle covariances are derived, where real refers to a true value that is calculated from independently repeated Monte Carlo runs and apparent refers to the expected value of estimates from a single Monte Carlo run. Next, iterative methods based on the foregoing relations are proposed to estimate the standard deviation of the eigenvalue. The methods work well for the cases in which the ratios of the real to apparent values of variances are between 1.4 and 3.1. Even in the case where the foregoing ratio is >5, >70% of the standard deviation estimates fall within 40% from the true value.

  16. Rocket plume radiation base heating by reverse Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Everson, John; Nelson, H. F.

    1993-10-01

    A reverse Monte Carlo radiative transfer code is developed to predict rocket plume base heating. It is more computationally efficient than the forward Monte Carlo method, because only the radiation that strikes the receiving point is considered. The method easily handles both gas and particle emission and particle scattering. Band models are used for the molecular emission spectra, and the Henyey-Greenstein phase function is used for the scattering. Reverse Monte Carlo predictions are presented for (1) a gas-only model of the Space Shuttle main engine plume; (2) a purescattering plume with the radiation emitted by a hot disk at the nozzle exit; (3) a nonuniform temperature, scattering, emitting and absorbing plume; and (4) a typical solid rocket motor plume. The reverse Monte Carlo method is shown to give good agreement with previous predictions. Typical solid rocket plume results show that (1) CO2 radiation is emitted from near the edge of the plume; (2) H2O gas and Al2O3 particles emit radiation mainly from the center of the plume; and (3) Al2O3 particles emit considerably more radiation than the gases over the 400-17,000 cm(exp -1) spectral interval.

  17. Monte Carlo study of the atmospheric spread function

    NASA Technical Reports Server (NTRS)

    Pearce, W. A.

    1986-01-01

    Monte Carlo radiative transfer simulations are used to study the atmospheric spread function appropriate to satellite-based sensing of the earth's surface. The parameters which are explored include the nadir angle of view, the size distribution of the atmospheric aerosol, and the aerosol vertical profile.

  18. SABRINA: an interactive solid geometry modeling program for Monte Carlo

    SciTech Connect

    West, J.T.

    1985-01-01

    SABRINA is a fully interactive three-dimensional geometry modeling program for MCNP. In SABRINA, a user interactively constructs either body geometry, or surface geometry models, and interactively debugs spatial descriptions for the resulting objects. This enhanced capability significantly reduces the effort in constructing and debugging complicated three-dimensional geometry models for Monte Carlo Analysis.

  19. A Monte Carlo Approach for Adaptive Testing with Content Constraints

    ERIC Educational Resources Information Center

    Belov, Dmitry I.; Armstrong, Ronald D.; Weissman, Alexander

    2008-01-01

    This article presents a new algorithm for computerized adaptive testing (CAT) when content constraints are present. The algorithm is based on shadow CAT methodology to meet content constraints but applies Monte Carlo methods and provides the following advantages over shadow CAT: (a) lower maximum item exposure rates, (b) higher utilization of the…

  20. Monte Carlo: in the beginning and some great expectations

    SciTech Connect

    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.

  1. Monte Carlo Approach for Reliability Estimations in Generalizability Studies.

    ERIC Educational Resources Information Center

    Dimitrov, Dimiter M.

    A Monte Carlo approach is proposed, using the Statistical Analysis System (SAS) programming language, for estimating reliability coefficients in generalizability theory studies. Test scores are generated by a probabilistic model that considers the probability for a person with a given ability score to answer an item with a given difficulty…

  2. Bayesian Monte Carlo Method for Nuclear Data Evaluation

    SciTech Connect

    Koning, A.J.

    2015-01-15

    A Bayesian Monte Carlo method is outlined which allows a systematic evaluation of nuclear reactions using TALYS. The result will be either an EXFOR-weighted covariance matrix or a collection of random files, each accompanied by an experiment based weight.

  3. Exploring Mass Perception with Markov Chain Monte Carlo

    ERIC Educational Resources Information Center

    Cohen, Andrew L.; Ross, Michael G.

    2009-01-01

    Several previous studies have examined the ability to judge the relative mass of objects in idealized collisions. With a newly developed technique of psychological Markov chain Monte Carlo sampling (A. N. Sanborn & T. L. Griffiths, 2008), this work explores participants; perceptions of different collision mass ratios. The results reveal…

  4. Monte Carlo radiation transport: A revolution in science

    SciTech Connect

    Hendricks, J.

    1993-04-01

    When Enrico Fermi, Stan Ulam, Nicholas Metropolis, John von Neuman, and Robert Richtmyer invented the Monte Carlo method fifty years ago, little could they imagine the far-flung consequences, the international applications, and the revolution in science epitomized by their abstract mathematical method. The Monte Carlo method is used in a wide variety of fields to solve exact computational models approximately by statistical sampling. It is an alternative to traditional physics modeling methods which solve approximate computational models exactly by deterministic methods. Modern computers and improved methods, such as variance reduction, have enhanced the method to the point of enabling a true predictive capability in areas such as radiation or particle transport. This predictive capability has contributed to a radical change in the way science is done: design and understanding come from computations built upon experiments rather than being limited to experiments, and the computer codes doing the computations have become the repository for physics knowledge. The MCNP Monte Carlo computer code effort at Los Alamos is an example of this revolution. Physicians unfamiliar with physics details can design cancer treatments using physics buried in the MCNP computer code. Hazardous environments and hypothetical accidents can be explored. Many other fields, from underground oil well exploration to aerospace, from physics research to energy production, from safety to bulk materials processing, benefit from MCNP, the Monte Carlo method, and the revolution in science.

  5. APS undulator and wiggler sources: Monte-Carlo simulation

    SciTech Connect

    Xu, S.L.; Lai, B.; Viccaro, P.J.

    1992-02-01

    Standard insertion devices will be provided to each sector by the Advanced Photon Source. It is important to define the radiation characteristics of these general purpose devices. In this document,results of Monte-Carlo simulation are presented. These results, based on the SHADOW program, include the APS Undulator A (UA), Wiggler A (WA), and Wiggler B (WB).

  6. Recent developments in Monte-Carlo Event Generators

    NASA Astrophysics Data System (ADS)

    Schönherr, Marek

    2016-07-01

    With Run II of the LHC having started, the need for high precision theory predictions whose uncertainty matches that of the data to be taken necessitated a range of new developments in Monte-Carlo Event Generators. This talk will give an overview of the progress in recent years in the field and what can and cannot be expected from these newly written tools.

  7. Does standard Monte Carlo give justice to instantons?

    NASA Astrophysics Data System (ADS)

    Fucito, F.; Solomon, S.

    1984-01-01

    The results of the standard local Monte Carlo are changed by offering instantons as candidates in the Metropolis procedure. We also define an O(3) topological charge with no contribution from planar dislocations. The RG behavior is still not recovered. Bantrell Fellow in Theoretical Physics.

  8. Monte Carlo event generators for hadron-hadron collisions

    SciTech Connect

    Knowles, I.G.; Protopopescu, S.D.

    1993-06-01

    A brief review of Monte Carlo event generators for simulating hadron-hadron collisions is presented. Particular emphasis is placed on comparisons of the approaches used to describe physics elements and identifying their relative merits and weaknesses. This review summarizes a more detailed report.

  9. Observations on variational and projector Monte Carlo methods

    SciTech Connect

    Umrigar, C. J.

    2015-10-28

    Variational Monte Carlo and various projector Monte Carlo (PMC) methods are presented in a unified manner. Similarities and differences between the methods and choices made in designing the methods are discussed. Both methods where the Monte Carlo walk is performed in a discrete space and methods where it is performed in a continuous space are considered. It is pointed out that the usual prescription for importance sampling may not be advantageous depending on the particular quantum Monte Carlo method used and the observables of interest, so alternate prescriptions are presented. The nature of the sign problem is discussed for various versions of PMC methods. A prescription for an exact PMC method in real space, i.e., a method that does not make a fixed-node or similar approximation and does not have a finite basis error, is presented. This method is likely to be practical for systems with a small number of electrons. Approximate PMC methods that are applicable to larger systems and go beyond the fixed-node approximation are also discussed.

  10. Quantum Monte Carlo simulation with a black hole

    NASA Astrophysics Data System (ADS)

    Benić, Sanjin; Yamamoto, Arata

    2016-05-01

    We perform quantum Monte Carlo simulations in the background of a classical black hole. The lattice discretized path integral is numerically calculated in the Schwarzschild metric and in its approximated metric. We study spontaneous symmetry breaking of a real scalar field theory. We observe inhomogeneous symmetry breaking induced by an inhomogeneous gravitational field.

  11. Ordinal Hypothesis in ANOVA Designs: A Monte Carlo Study.

    ERIC Educational Resources Information Center

    Braver, Sanford L.; Sheets, Virgil L.

    Numerous designs using analysis of variance (ANOVA) to test ordinal hypotheses were assessed using a Monte Carlo simulation. Each statistic was computed on each of over 10,000 random samples drawn from a variety of population conditions. The number of groups, population variance, and patterns of population means were varied. In the non-null…

  12. A separable shadow Hamiltonian hybrid Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Sweet, Christopher R.; Hampton, Scott S.; Skeel, Robert D.; Izaguirre, Jesús A.

    2009-11-01

    Hybrid Monte Carlo (HMC) is a rigorous sampling method that uses molecular dynamics (MD) as a global Monte Carlo move. The acceptance rate of HMC decays exponentially with system size. The shadow hybrid Monte Carlo (SHMC) was previously introduced to reduce this performance degradation by sampling instead from the shadow Hamiltonian defined for MD when using a symplectic integrator. SHMC's performance is limited by the need to generate momenta for the MD step from a nonseparable shadow Hamiltonian. We introduce the separable shadow Hamiltonian hybrid Monte Carlo (S2HMC) method based on a formulation of the leapfrog/Verlet integrator that corresponds to a separable shadow Hamiltonian, which allows efficient generation of momenta. S2HMC gives the acceptance rate of a fourth order integrator at the cost of a second-order integrator. Through numerical experiments we show that S2HMC consistently gives a speedup greater than two over HMC for systems with more than 4000 atoms for the same variance. By comparison, SHMC gave a maximum speedup of only 1.6 over HMC. S2HMC has the additional advantage of not requiring any user parameters beyond those of HMC. S2HMC is available in the program PROTOMOL 2.1. A Python version, adequate for didactic purposes, is also in MDL (http://mdlab.sourceforge.net/s2hmc).

  13. Improved geometry representations for Monte Carlo radiation transport.

    SciTech Connect

    Martin, Matthew Ryan

    2004-08-01

    ITS (Integrated Tiger Series) permits a state-of-the-art Monte Carlo solution of linear time-integrated coupled electron/photon radiation transport problems with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. ITS allows designers to predict product performance in radiation environments.

  14. Monte Carlo Simulations of Light Propagation in Apples

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This paper reports on the investigation of light propagation in fresh apples in the visible and short-wave near-infrared region using Monte Carlo simulations. Optical properties of ‘Golden Delicious’ apples were determined over the spectral range of 500-1100 nm using a hyperspectral imaging method, ...

  15. The Use of Monte Carlo Techniques to Teach Probability.

    ERIC Educational Resources Information Center

    Newell, G. J.; MacFarlane, J. D.

    1985-01-01

    Presents sports-oriented examples (cricket and football) in which Monte Carlo methods are used on microcomputers to teach probability concepts. Both examples include computer programs (with listings) which utilize the microcomputer's random number generator. Instructional strategies, with further challenges to help students understand the role of…

  16. Monte Carlo methods: Application to hydrogen gas and hard spheres

    NASA Astrophysics Data System (ADS)

    Dewing, Mark Douglas

    2001-08-01

    Quantum Monte Carlo (QMC) methods are among the most accurate for computing ground state properties of quantum systems. The two major types of QMC we use are Variational Monte Carlo (VMC), which evaluates integrals arising from the variational principle, and Diffusion Monte Carlo (DMC), which stochastically projects to the ground state from a trial wave function. These methods are applied to a system of boson hard spheres to get exact, infinite system size results for the ground state at several densities. The kinds of problems that can be simulated with Monte Carlo methods are expanded through the development of new algorithms for combining a QMC simulation with a classical Monte Carlo simulation, which we call Coupled Electronic-Ionic Monte Carlo (CEIMC). The new CEIMC method is applied to a system of molecular hydrogen at temperatures ranging from 2800K to 4500K and densities from 0.25 to 0.46 g/cm3. VMC requires optimizing a parameterized wave function to find the minimum energy. We examine several techniques for optimizing VMC wave functions, focusing on the ability to optimize parameters appearing in the Slater determinant. Classical Monte Carlo simulations use an empirical interatomic potential to compute equilibrium properties of various states of matter. The CEIMC method replaces the empirical potential with a QMC calculation of the electronic energy. This is similar in spirit to the Car-Parrinello technique, which uses Density Functional Theory for the electrons and molecular dynamics for the nuclei. The challenges in constructing an efficient CEIMC simulation center mostly around the noisy results generated from the QMC computations of the electronic energy. We introduce two complementary techniques, one for tolerating the noise and the other for reducing it. The penalty method modifies the Metropolis acceptance ratio to tolerate noise without introducing a bias in the simulation of the nuclei. For reducing the noise, we introduce the two-sided energy

  17. Multiple-time-stepping generalized hybrid Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Escribano, Bruno; Akhmatskaya, Elena; Reich, Sebastian; Azpiroz, Jon M.

    2015-01-01

    Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved by combining it with multi-time-stepping (MTS) and mollification of slow forces. We demonstrate that the comparatively simple modifications of the method not only lead to better performance of GSHMC itself but also allow for beating the best performed methods, which use the similar force splitting schemes. In addition we show that the same ideas can be successfully applied to the conventional generalized hybrid Monte Carlo method (GHMC). The resulting methods, MTS-GHMC and MTS-GSHMC, provide accurate reproduction of thermodynamic and dynamical properties, exact temperature control during simulation and computational robustness and efficiency. MTS-GHMC uses a generalized momentum update to achieve weak stochastic stabilization to the molecular dynamics (MD) integrator. MTS-GSHMC adds the use of a shadow (modified) Hamiltonian to filter the MD trajectories in the HMC scheme. We introduce a new shadow Hamiltonian formulation adapted to force-splitting methods. The use of such Hamiltonians improves the acceptance rate of trajectories and has a strong impact on the sampling efficiency of the method. Both methods were implemented in the open-source MD package ProtoMol and were tested on a water and a protein systems. Results were compared to those obtained using a Langevin Molly (LM) method [5] on the same systems. The test results demonstrate the superiority of the new methods over LM in terms of stability, accuracy and sampling efficiency. This suggests that putting the MTS approach in the framework of hybrid Monte Carlo and using the natural stochasticity offered by the generalized hybrid Monte Carlo lead to improving stability of MTS and allow for achieving larger step sizes in the simulation of complex systems.

  18. Reconstruction of Human Monte Carlo Geometry from Segmented Images

    NASA Astrophysics Data System (ADS)

    Zhao, Kai; Cheng, Mengyun; Fan, Yanchang; Wang, Wen; Long, Pengcheng; Wu, Yican

    2014-06-01

    Human computational phantoms have been used extensively for scientific experimental analysis and experimental simulation. This article presented a method for human geometry reconstruction from a series of segmented images of a Chinese visible human dataset. The phantom geometry could actually describe detailed structure of an organ and could be converted into the input file of the Monte Carlo codes for dose calculation. A whole-body computational phantom of Chinese adult female has been established by FDS Team which is named Rad-HUMAN with about 28.8 billion voxel number. For being processed conveniently, different organs on images were segmented with different RGB colors and the voxels were assigned with positions of the dataset. For refinement, the positions were first sampled. Secondly, the large sums of voxels inside the organ were three-dimensional adjacent, however, there were not thoroughly mergence methods to reduce the cell amounts for the description of the organ. In this study, the voxels on the organ surface were taken into consideration of the mergence which could produce fewer cells for the organs. At the same time, an indexed based sorting algorithm was put forward for enhancing the mergence speed. Finally, the Rad-HUMAN which included a total of 46 organs and tissues was described by the cuboids into the Monte Carlo Monte Carlo Geometry for the simulation. The Monte Carlo geometry was constructed directly from the segmented images and the voxels was merged exhaustively. Each organ geometry model was constructed without ambiguity and self-crossing, its geometry information could represent the accuracy appearance and precise interior structure of the organs. The constructed geometry largely retaining the original shape of organs could easily be described into different Monte Carlo codes input file such as MCNP. Its universal property was testified and high-performance was experimentally verified

  19. Global Monte Carlo Simulation with High Order Polynomial Expansions

    SciTech Connect

    William R. Martin; James Paul Holloway; Kaushik Banerjee; Jesse Cheatham; Jeremy Conlin

    2007-12-13

    The functional expansion technique (FET) was recently developed for Monte Carlo simulation. The basic idea of the FET is to expand a Monte Carlo tally in terms of a high order expansion, the coefficients of which can be estimated via the usual random walk process in a conventional Monte Carlo code. If the expansion basis is chosen carefully, the lowest order coefficient is simply the conventional histogram tally, corresponding to a flat mode. This research project studied the applicability of using the FET to estimate the fission source, from which fission sites can be sampled for the next generation. The idea is that individual fission sites contribute to expansion modes that may span the geometry being considered, possibly increasing the communication across a loosely coupled system and thereby improving convergence over the conventional fission bank approach used in most production Monte Carlo codes. The project examined a number of basis functions, including global Legendre polynomials as well as “local” piecewise polynomials such as finite element hat functions and higher order versions. The global FET showed an improvement in convergence over the conventional fission bank approach. The local FET methods showed some advantages versus global polynomials in handling geometries with discontinuous material properties. The conventional finite element hat functions had the disadvantage that the expansion coefficients could not be estimated directly but had to be obtained by solving a linear system whose matrix elements were estimated. An alternative fission matrix-based response matrix algorithm was formulated. Studies were made of two alternative applications of the FET, one based on the kernel density estimator and one based on Arnoldi’s method of minimized iterations. Preliminary results for both methods indicate improvements in fission source convergence. These developments indicate that the FET has promise for speeding up Monte Carlo fission source

  20. Direct aperture optimization for IMRT using Monte Carlo generated beamlets.

    PubMed

    Bergman, Alanah M; Bush, Karl; Milette, Marie-Pierre; Popescu, I Antoniu; Otto, Karl; Duzenli, Cheryl

    2006-10-01

    This work introduces an EGSnrc-based Monte Carlo (MC) beamlet does distribution matrix into a direct aperture optimization (DAO) algorithm for IMRT inverse planning. The technique is referred to as Monte Carlo-direct aperture optimization (MC-DAO). The goal is to assess if the combination of accurate Monte Carlo tissue inhomogeneity modeling and DAO inverse planning will improve the dose accuracy and treatment efficiency for treatment planning. Several authors have shown that the presence of small fields and/or inhomogeneous materials in IMRT treatment fields can cause dose calculation errors for algorithms that are unable to accurately model electronic disequilibrium. This issue may also affect the IMRT optimization process because the dose calculation algorithm may not properly model difficult geometries such as targets close to low-density regions (lung, air etc.). A clinical linear accelerator head is simulated using BEAMnrc (NRC, Canada). A novel in-house algorithm subdivides the resulting phase space into 2.5 X 5.0 mm2 beamlets. Each beamlet is projected onto a patient-specific phantom. The beamlet dose contribution to each voxel in a structure-of-interest is calculated using DOSXYZnrc. The multileaf collimator (MLC) leaf positions are linked to the location of the beamlet does distributions. The MLC shapes are optimized using direct aperture optimization (DAO). A final Monte Carlo calculation with MLC modeling is used to compute the final dose distribution. Monte Carlo simulation can generate accurate beamlet dose distributions for traditionally difficult-to-calculate geometries, particularly for small fields crossing regions of tissue inhomogeneity. The introduction of DAO results in an additional improvement by increasing the treatment delivery efficiency. For the examples presented in this paper the reduction in the total number of monitor units to deliver is approximately 33% compared to fluence-based optimization methods. PMID:17089832

  1. Adaptive sample map for Monte Carlo ray tracing

    NASA Astrophysics Data System (ADS)

    Teng, Jun; Luo, Lixin; Chen, Zhibo

    2010-07-01

    Monte Carlo ray tracing algorithm is widely used by production quality renderers to generate synthesized images in films and TV programs. Noise artifact exists in synthetic images generated by Monte Carlo ray tracing methods. In this paper, a novel noise artifact detection and noise level representation method is proposed. We first apply discrete wavelet transform (DWT) on a synthetic image; the high frequency sub-bands of the DWT result encode the noise information. The sub-bands coefficients are then combined to generate a noise level description of the synthetic image, which is called noise map in the paper. This noise map is then subdivided into blocks for robust noise level metric calculation. Increasing the samples per pixel in Monte Carlo ray tracer can reduce the noise of a synthetic image to visually unnoticeable level. A noise-to-sample number mapping algorithm is thus performed on each block of the noise map, higher noise value is mapped to larger sample number, and lower noise value is mapped to smaller sample number, the result of mapping is called sample map. Each pixel in a sample map can be used by Monte Carlo ray tracer to reduce the noise level in the corresponding block of pixels in a synthetic image. However, this block based scheme produces blocky artifact as appeared in video and image compression algorithms. We use Gaussian filter to smooth the sample map, the result is adaptive sample map (ASP). ASP serves two purposes in rendering process; its statistics information can be used as noise level metric in synthetic image, and it can also be used by a Monte Carlo ray tracer to refine the synthetic image adaptively in order to reduce the noise to unnoticeable level but with less rendering time than the brute force method.

  2. Fast Monte Carlo for radiation therapy: the PEREGRINE Project

    SciTech Connect

    Hartmann Siantar, C.L.; Bergstrom, P.M.; Chandler, W.P.; Cox, L.J.; Daly, T.P.; Garrett, D.; House, R.K.; Moses, E.I.; Powell, C.L.; Patterson, R.W.; Schach von Wittenau, A.E.

    1997-11-11

    The purpose of the PEREGRINE program is to bring high-speed, high- accuracy, high-resolution Monte Carlo dose calculations to the desktop in the radiation therapy clinic. PEREGRINE is a three- dimensional Monte Carlo dose calculation system designed specifically for radiation therapy planning. It provides dose distributions from external beams of photons, electrons, neutrons, and protons as well as from brachytherapy sources. Each external radiation source particle passes through collimator jaws and beam modifiers such as blocks, compensators, and wedges that are used to customize the treatment to maximize the dose to the tumor. Absorbed dose is tallied in the patient or phantom as Monte Carlo simulation particles are followed through a Cartesian transport mesh that has been manually specified or determined from a CT scan of the patient. This paper describes PEREGRINE capabilities, results of benchmark comparisons, calculation times and performance, and the significance of Monte Carlo calculations for photon teletherapy. PEREGRINE results show excellent agreement with a comprehensive set of measurements for a wide variety of clinical photon beam geometries, on both homogeneous and heterogeneous test samples or phantoms. PEREGRINE is capable of calculating >350 million histories per hour for a standard clinical treatment plan. This results in a dose distribution with voxel standard deviations of <2% of the maximum dose on 4 million voxels with 1 mm resolution in the CT-slice plane in under 20 minutes. Calculation times include tracking particles through all patient specific beam delivery components as well as the patient. Most importantly, comparison of Monte Carlo dose calculations with currently-used algorithms reveal significantly different dose distributions for a wide variety of treatment sites, due to the complex 3-D effects of missing tissue, tissue heterogeneities, and accurate modeling of the radiation source.

  3. Multiple-time-stepping generalized hybrid Monte Carlo methods

    SciTech Connect

    Escribano, Bruno; Akhmatskaya, Elena; Reich, Sebastian; Azpiroz, Jon M.

    2015-01-01

    Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2–4], molecular dynamics and hybrid Monte Carlo, can be further improved by combining it with multi-time-stepping (MTS) and mollification of slow forces. We demonstrate that the comparatively simple modifications of the method not only lead to better performance of GSHMC itself but also allow for beating the best performed methods, which use the similar force splitting schemes. In addition we show that the same ideas can be successfully applied to the conventional generalized hybrid Monte Carlo method (GHMC). The resulting methods, MTS-GHMC and MTS-GSHMC, provide accurate reproduction of thermodynamic and dynamical properties, exact temperature control during simulation and computational robustness and efficiency. MTS-GHMC uses a generalized momentum update to achieve weak stochastic stabilization to the molecular dynamics (MD) integrator. MTS-GSHMC adds the use of a shadow (modified) Hamiltonian to filter the MD trajectories in the HMC scheme. We introduce a new shadow Hamiltonian formulation adapted to force-splitting methods. The use of such Hamiltonians improves the acceptance rate of trajectories and has a strong impact on the sampling efficiency of the method. Both methods were implemented in the open-source MD package ProtoMol and were tested on a water and a protein systems. Results were compared to those obtained using a Langevin Molly (LM) method [5] on the same systems. The test results demonstrate the superiority of the new methods over LM in terms of stability, accuracy and sampling efficiency. This suggests that putting the MTS approach in the framework of hybrid Monte Carlo and using the natural stochasticity offered by the generalized hybrid Monte Carlo lead to improving stability of MTS and allow for achieving larger step sizes in the simulation of complex systems.

  4. APPLICATION OF BAYESIAN MONTE CARLO ANALYSIS TO A LAGRANGIAN PHOTOCHEMICAL AIR QUALITY MODEL. (R824792)

    EPA Science Inventory

    Uncertainties in ozone concentrations predicted with a Lagrangian photochemical air quality model have been estimated using Bayesian Monte Carlo (BMC) analysis. Bayesian Monte Carlo analysis provides a means of combining subjective "prior" uncertainty estimates developed ...

  5. Concurrent Monte Carlo transport and fluence optimization with fluence adjusting scalable transport Monte Carlo

    PubMed Central

    Svatos, M.; Zankowski, C.; Bednarz, B.

    2016-01-01

    Purpose: The future of radiation therapy will require advanced inverse planning solutions to support single-arc, multiple-arc, and “4π” delivery modes, which present unique challenges in finding an optimal treatment plan over a vast search space, while still preserving dosimetric accuracy. The successful clinical implementation of such methods would benefit from Monte Carlo (MC) based dose calculation methods, which can offer improvements in dosimetric accuracy when compared to deterministic methods. The standard method for MC based treatment planning optimization leverages the accuracy of the MC dose calculation and efficiency of well-developed optimization methods, by precalculating the fluence to dose relationship within a patient with MC methods and subsequently optimizing the fluence weights. However, the sequential nature of this implementation is computationally time consuming and memory intensive. Methods to reduce the overhead of the MC precalculation have been explored in the past, demonstrating promising reductions of computational time overhead, but with limited impact on the memory overhead due to the sequential nature of the dose calculation and fluence optimization. The authors propose an entirely new form of “concurrent” Monte Carlo treat plan optimization: a platform which optimizes the fluence during the dose calculation, reduces wasted computation time being spent on beamlets that weakly contribute to the final dose distribution, and requires only a low memory footprint to function. In this initial investigation, the authors explore the key theoretical and practical considerations of optimizing fluence in such a manner. Methods: The authors present a novel derivation and implementation of a gradient descent algorithm that allows for optimization during MC particle transport, based on highly stochastic information generated through particle transport of very few histories. A gradient rescaling and renormalization algorithm, and the

  6. A Preliminary Study of In-House Monte Carlo Simulations: An Integrated Monte Carlo Verification System

    SciTech Connect

    Mukumoto, Nobutaka; Tsujii, Katsutomo; Saito, Susumu; Yasunaga, Masayoshi; Takegawa, Hidek; Yamamoto, Tokihiro; Numasaki, Hodaka; Teshima, Teruki

    2009-10-01

    Purpose: To develop an infrastructure for the integrated Monte Carlo verification system (MCVS) to verify the accuracy of conventional dose calculations, which often fail to accurately predict dose distributions, mainly due to inhomogeneities in the patient's anatomy, for example, in lung and bone. Methods and Materials: The MCVS consists of the graphical user interface (GUI) based on a computational environment for radiotherapy research (CERR) with MATLAB language. The MCVS GUI acts as an interface between the MCVS and a commercial treatment planning system to import the treatment plan, create MC input files, and analyze MC output dose files. The MCVS consists of the EGSnrc MC codes, which include EGSnrc/BEAMnrc to simulate the treatment head and EGSnrc/DOSXYZnrc to calculate the dose distributions in the patient/phantom. In order to improve computation time without approximations, an in-house cluster system was constructed. Results: The phase-space data of a 6-MV photon beam from a Varian Clinac unit was developed and used to establish several benchmarks under homogeneous conditions. The MC results agreed with the ionization chamber measurements to within 1%. The MCVS GUI could import and display the radiotherapy treatment plan created by the MC method and various treatment planning systems, such as RTOG and DICOM-RT formats. Dose distributions could be analyzed by using dose profiles and dose volume histograms and compared on the same platform. With the cluster system, calculation time was improved in line with the increase in the number of central processing units (CPUs) at a computation efficiency of more than 98%. Conclusions: Development of the MCVS was successful for performing MC simulations and analyzing dose distributions.

  7. Path integral Monte Carlo and the electron gas

    NASA Astrophysics Data System (ADS)

    Brown, Ethan W.

    Path integral Monte Carlo is a proven method for accurately simulating quantum mechanical systems at finite-temperature. By stochastically sampling Feynman's path integral representation of the quantum many-body density matrix, path integral Monte Carlo includes non-perturbative effects like thermal fluctuations and particle correlations in a natural way. Over the past 30 years, path integral Monte Carlo has been successfully employed to study the low density electron gas, high-pressure hydrogen, and superfluid helium. For systems where the role of Fermi statistics is important, however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the homogeneous electron gas. We begin with a brief overview of the current state of atomic simulations at finite-temperature before we delve into a pedagogical review of the path integral Monte Carlo method. We then spend some time discussing the one major issue preventing exact simulation of Fermi systems, the sign problem. Afterwards, we introduce a way to circumvent the sign problem in PIMC simulations through a fixed-node constraint. We then apply this method to the homogeneous electron gas at a large swatch of densities and temperatures in order to map out the warm-dense matter regime. The electron gas can be a representative model for a host of real systems, from simple medals to stellar interiors. However, its most common use is as input into density functional theory. To this end, we aim to build an accurate representation of the electron gas from the ground state to the classical limit and examine its use in finite-temperature density functional formulations. The latter half of this thesis focuses on possible routes beyond the fixed-node approximation. As a first step, we utilize the variational

  8. Monte Carlo simulation of particle acceleration at astrophysical shocks

    NASA Technical Reports Server (NTRS)

    Campbell, Roy K.

    1989-01-01

    A Monte Carlo code was developed for the simulation of particle acceleration at astrophysical shocks. The code is implemented in Turbo Pascal on a PC. It is modularized and structured in such a way that modification and maintenance are relatively painless. Monte Carlo simulations of particle acceleration at shocks follow the trajectories of individual particles as they scatter repeatedly across the shock front, gaining energy with each crossing. The particles are assumed to scatter from magnetohydrodynamic (MHD) turbulence on both sides of the shock. A scattering law is used which is related to the assumed form of the turbulence, and the particle and shock parameters. High energy cosmic ray spectra derived from Monte Carlo simulations have observed power law behavior just as the spectra derived from analytic calculations based on a diffusion equation. This high energy behavior is not sensitive to the scattering law used. In contrast with Monte Carlo calculations diffusive calculations rely on the initial injection of supra-thermal particles into the shock environment. Monte Carlo simulations are the only known way to describe the extraction of particles directly from the thermal pool. This was the triumph of the Monte Carlo approach. The question of acceleration efficiency is an important one in the shock acceleration game. The efficiency of shock waves efficient to account for the observed flux of high energy galactic cosmic rays was examined. The efficiency of the acceleration process depends on the thermal particle pick-up and hence the low energy scattering in detail. One of the goals is the self-consistent derivation of the accelerated particle spectra and the MHD turbulence spectra. Presumably the upstream turbulence, which scatters the particles so they can be accelerated, is excited by the streaming accelerated particles and the needed downstream turbulence is convected from the upstream region. The present code is to be modified to include a better

  9. Monte Carlo simulation of particle acceleration at astrophysical shocks

    NASA Astrophysics Data System (ADS)

    Campbell, Roy K.

    1989-09-01

    A Monte Carlo code was developed for the simulation of particle acceleration at astrophysical shocks. The code is implemented in Turbo Pascal on a PC. It is modularized and structured in such a way that modification and maintenance are relatively painless. Monte Carlo simulations of particle acceleration at shocks follow the trajectories of individual particles as they scatter repeatedly across the shock front, gaining energy with each crossing. The particles are assumed to scatter from magnetohydrodynamic (MHD) turbulence on both sides of the shock. A scattering law is used which is related to the assumed form of the turbulence, and the particle and shock parameters. High energy cosmic ray spectra derived from Monte Carlo simulations have observed power law behavior just as the spectra derived from analytic calculations based on a diffusion equation. This high energy behavior is not sensitive to the scattering law used. In contrast with Monte Carlo calculations diffusive calculations rely on the initial injection of supra-thermal particles into the shock environment. Monte Carlo simulations are the only known way to describe the extraction of particles directly from the thermal pool. This was the triumph of the Monte Carlo approach. The question of acceleration efficiency is an important one in the shock acceleration game. The efficiency of shock waves efficient to account for the observed flux of high energy galactic cosmic rays was examined. The efficiency of the acceleration process depends on the thermal particle pick-up and hence the low energy scattering in detail. One of the goals is the self-consistent derivation of the accelerated particle spectra and the MHD turbulence spectra. Presumably the upstream turbulence, which scatters the particles so they can be accelerated, is excited by the streaming accelerated particles and the needed downstream turbulence is convected from the upstream region. The present code is to be modified to include a better

  10. A standard timing benchmark for EGS4 Monte Carlo calculations.

    PubMed

    Bielajew, A F; Rogers, D W

    1992-01-01

    A Fortran 77 Monte Carlo source code built from the EGS4 Monte Carlo code system has been used for timing benchmark purposes on 29 different computers. This code simulates the deposition of energy from an incident electron beam in a 3-D rectilinear geometry such as one would employ to model electron and photon transport through a series of CT slices. The benchmark forms a standalone system and does not require that the EGS4 system be installed. The Fortran source code may be ported to different architectures by modifying a few lines and only a moderate amount of CPU time is required ranging from about 5 h on PC/386/387 to a few seconds on a massively parallel supercomputer (a BBN TC2000 with 512 processors). PMID:1584121

  11. Monte Carlo Strategies for Selecting Parameter Values in Simulation Experiments.

    PubMed

    Leigh, Jessica W; Bryant, David

    2015-09-01

    Simulation experiments are used widely throughout evolutionary biology and bioinformatics to compare models, promote methods, and test hypotheses. The biggest practical constraint on simulation experiments is the computational demand, particularly as the number of parameters increases. Given the extraordinary success of Monte Carlo methods for conducting inference in phylogenetics, and indeed throughout the sciences, we investigate ways in which Monte Carlo framework can be used to carry out simulation experiments more efficiently. The key idea is to sample parameter values for the experiments, rather than iterate through them exhaustively. Exhaustive analyses become completely infeasible when the number of parameters gets too large, whereas sampled approaches can fare better in higher dimensions. We illustrate the framework with applications to phylogenetics and genetic archaeology. PMID:26012871

  12. Large-cell Monte Carlo renormalization of irreversible growth processes

    NASA Technical Reports Server (NTRS)

    Nakanishi, H.; Family, F.

    1985-01-01

    Monte Carlo sampling is applied to a recently formulated direct-cell renormalization method for irreversible, disorderly growth processes. Large-cell Monte Carlo renormalization is carried out for various nonequilibrium problems based on the formulation dealing with relative probabilities. Specifically, the method is demonstrated by application to the 'true' self-avoiding walk and the Eden model of growing animals for d = 2, 3, and 4 and to the invasion percolation problem for d = 2 and 3. The results are asymptotically in agreement with expectations; however, unexpected complications arise, suggesting the possibility of crossovers, and in any case, demonstrating the danger of using small cells alone, because of the very slow convergence as the cell size b is extrapolated to infinity. The difficulty of applying the present method to the diffusion-limited-aggregation model, is commented on.

  13. The MCLIB library: Monte Carlo simulation of neutron scattering instruments

    SciTech Connect

    Seeger, P.A.

    1995-09-01

    Monte Carlo is a method to integrate over a large number of variables. Random numbers are used to select a value for each variable, and the integrand is evaluated. The process is repeated a large number of times and the resulting values are averaged. For a neutron transport problem, first select a neutron from the source distribution, and project it through the instrument using either deterministic or probabilistic algorithms to describe its interaction whenever it hits something, and then (if it hits the detector) tally it in a histogram representing where and when it was detected. This is intended to simulate the process of running an actual experiment (but it is much slower). This report describes the philosophy and structure of MCLIB, a Fortran library of Monte Carlo subroutines which has been developed for design of neutron scattering instruments. A pair of programs (LQDGEOM and MC{_}RUN) which use the library are shown as an example.

  14. A surrogate accelerated multicanonical Monte Carlo method for uncertainty quantification

    NASA Astrophysics Data System (ADS)

    Wu, Keyi; Li, Jinglai

    2016-09-01

    In this work we consider a class of uncertainty quantification problems where the system performance or reliability is characterized by a scalar parameter y. The performance parameter y is random due to the presence of various sources of uncertainty in the system, and our goal is to estimate the probability density function (PDF) of y. We propose to use the multicanonical Monte Carlo (MMC) method, a special type of adaptive importance sampling algorithms, to compute the PDF of interest. Moreover, we develop an adaptive algorithm to construct local Gaussian process surrogates to further accelerate the MMC iterations. With numerical examples we demonstrate that the proposed method can achieve several orders of magnitudes of speedup over the standard Monte Carlo methods.

  15. Advanced interacting sequential Monte Carlo sampling for inverse scattering

    NASA Astrophysics Data System (ADS)

    Giraud, F.; Minvielle, P.; Del Moral, P.

    2013-09-01

    The following electromagnetism (EM) inverse problem is addressed. It consists in estimating the local radioelectric properties of materials recovering an object from global EM scattering measurements, at various incidences and wave frequencies. This large scale ill-posed inverse problem is explored by an intensive exploitation of an efficient 2D Maxwell solver, distributed on high performance computing machines. Applied to a large training data set, a statistical analysis reduces the problem to a simpler probabilistic metamodel, from which Bayesian inference can be performed. Considering the radioelectric properties as a hidden dynamic stochastic process that evolves according to the frequency, it is shown how advanced Markov chain Monte Carlo methods—called sequential Monte Carlo or interacting particles—can take benefit of the structure and provide local EM property estimates.

  16. Efficient, Automated Monte Carlo Methods for Radiation Transport

    PubMed Central

    Kong, Rong; Ambrose, Martin; Spanier, Jerome

    2012-01-01

    Monte Carlo simulations provide an indispensible model for solving radiative transport problems, but their slow convergence inhibits their use as an everyday computational tool. In this paper, we present two new ideas for accelerating the convergence of Monte Carlo algorithms based upon an efficient algorithm that couples simulations of forward and adjoint transport equations. Forward random walks are first processed in stages, each using a fixed sample size, and information from stage k is used to alter the sampling and weighting procedure in stage k + 1. This produces rapid geometric convergence and accounts for dramatic gains in the efficiency of the forward computation. In case still greater accuracy is required in the forward solution, information from an adjoint simulation can be added to extend the geometric learning of the forward solution. The resulting new approach should find widespread use when fast, accurate simulations of the transport equation are needed. PMID:23226872

  17. Visibility assessment : Monte Carlo characterization of temporal variability.

    SciTech Connect

    Laulainen, N.; Shannon, J.; Trexler, E. C., Jr.

    1997-12-12

    Current techniques for assessing the benefits of certain anthropogenic emission reductions are largely influenced by limitations in emissions data and atmospheric modeling capability and by the highly variant nature of meteorology. These data and modeling limitations are likely to continue for the foreseeable future, during which time important strategic decisions need to be made. Statistical atmospheric quality data and apportionment techniques are used in Monte-Carlo models to offset serious shortfalls in emissions, entrainment, topography, statistical meteorology data and atmospheric modeling. This paper describes the evolution of Department of Energy (DOE) Monte-Carlo based assessment models and the development of statistical inputs. A companion paper describes techniques which are used to develop the apportionment factors used in the assessment models.

  18. Minimising biases in full configuration interaction quantum Monte Carlo.

    PubMed

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

    2015-03-14

    We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant system and hence compute the stationary distribution. These solutions are used to quantify the dependence of the population dynamics on the parameters defining the Markov chain. Despite the simplicity of a system with only two determinants, it still reveals a population control bias inherent to the FCIQMC algorithm. We investigate the effect of simulation parameters on the population control bias for the neon atom and suggest simulation setups to, in general, minimise the bias. We show a reweight ing scheme to remove the bias caused by population control commonly used in diffusion Monte Carlo [Umrigar et al., J. Chem. Phys. 99, 2865 (1993)] is effective and recommend its use as a post processing step. PMID:25770522

  19. Estimation of beryllium ground state energy by Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Kabir, K. M. Ariful; Halder, Amal

    2015-05-01

    Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

  20. Research on GPU Acceleration for Monte Carlo Criticality Calculation

    NASA Astrophysics Data System (ADS)

    Xu, Qi; Yu, Ganglin; Wang, Kan

    2014-06-01

    The Monte Carlo neutron transport method can be naturally parallelized by multi-core architectures due to the dependency between particles during the simulation. The GPU+CPU heterogeneous parallel mode has become an increasingly popular way of parallelism in the field of scientific supercomputing. Thus, this work focuses on the GPU acceleration method for the Monte Carlo criticality simulation, as well as the computational efficiency that GPUs can bring. The "neutron transport step" is introduced to increase the GPU thread occupancy. In order to test the sensitivity of the MC code's complexity, a 1D one-group code and a 3D multi-group general purpose code are respectively transplanted to GPUs, and the acceleration effects are compared. The result of numerical experiments shows considerable acceleration effect of the "neutron transport step" strategy. However, the performance comparison between the 1D code and the 3D code indicates the poor scalability of MC codes on GPUs.

  1. Nuclear pairing within a configuration-space Monte Carlo approach

    NASA Astrophysics Data System (ADS)

    Lingle, Mark; Volya, Alexander

    2015-06-01

    Pairing correlations in nuclei play a decisive role in determining nuclear drip lines, binding energies, and many collective properties. In this work a new configuration-space Monte Carlo (CSMC) method for treating nuclear pairing correlations is developed, implemented, and demonstrated. In CSMC the Hamiltonian matrix is stochastically generated in Krylov subspace, resulting in the Monte Carlo version of Lanczos-like diagonalization. The advantages of this approach over other techniques are discussed; the absence of the fermionic sign problem, probabilistic interpretation of quantum-mechanical amplitudes, and ability to handle truly large-scale problems with defined precision and error control are noteworthy merits of CSMC. The features of our CSMC approach are shown using models and realistic examples. Special attention is given to difficult limits: situations with nonconstant pairing strengths, cases with nearly degenerate excited states, limits when pairing correlations in finite systems are weak, and problems when the relevant configuration space is large.

  2. Mammography X-Ray Spectra Simulated with Monte Carlo

    SciTech Connect

    Vega-Carrillo, H. R.; Gonzalez, J. Ramirez; Manzanares-Acuna, E.; Hernandez-Davila, V. M.; Villasana, R. Hernandez; Mercado, G. A.

    2008-08-11

    Monte Carlo calculations have been carried out to obtain the x-ray spectra of various target-filter combinations for a mammography unit. Mammography is widely used to diagnose breast cancer. Further to Mo target with Mo filter combination, Rh/Rh, Mo/Rh, Mo/Al, Rh/Al, and W/Rh are also utilized. In this work Monte Carlo calculations, using MCNP 4C code, were carried out to estimate the x-ray spectra produced when a beam of 28 keV electrons did collide with Mo, Rh and W targets. Resulting x-ray spectra show characteristic x-rays and continuous bremsstrahlung. Spectra were also calculated including filters.

  3. Monte Carlo Simulation Of H{sup -} Ion Transport

    SciTech Connect

    Diomede, P.; Longo, S.; Capitelli, M.

    2009-03-12

    In this work we study in detail the kinetics of H{sup -} ion swarms in velocity space: this provides a useful contrast to the usual literature in the field, where device features in configuration space are often included in detail but kinetic distributions are only marginally considered. To this aim a Monte Carlo model is applied, which includes several collision processes of H{sup -} ions with neutral particles as well as Coulomb collisions with positive ions. We characterize the full velocity distribution i.e. including its anisotropy, for different values of E/N, the atomic fraction and the H{sup +} mole fraction, which makes our results of interest for both source modeling and beam formation. A simple analytical theory, for highly dissociated hydrogen is formulated and checked by Monte Carlo calculations.

  4. The alias method: A fast, efficient Monte Carlo sampling technique

    SciTech Connect

    Rathkopf, J.A.; Edwards, A.L. ); Smidt, R.K. )

    1990-11-16

    The alias method is a Monte Carlo sampling technique that offers significant advantages over more traditional methods. It equals the accuracy of table lookup and the speed of equal probable bins. The original formulation of this method sampled from discrete distributions and was easily extended to histogram distributions. We have extended the method further to applications more germane to Monte Carlo particle transport codes: continuous distributions. This paper presents the alias method as originally derived and our extensions to simple continuous distributions represented by piecewise linear functions. We also present a method to interpolate accurately between distributions tabulated at points other than the point of interest. We present timing studies that demonstrate the method's increased efficiency over table lookup and show further speedup achieved through vectorization. 6 refs., 2 figs., 1 tab.

  5. Extending the alias Monte Carlo sampling method to general distributions

    SciTech Connect

    Edwards, A.L.; Rathkopf, J.A. ); Smidt, R.K. )

    1991-01-07

    The alias method is a Monte Carlo sampling technique that offers significant advantages over more traditional methods. It equals the accuracy of table lookup and the speed of equal probable bins. The original formulation of this method sampled from discrete distributions and was easily extended to histogram distributions. We have extended the method further to applications more germane to Monte Carlo particle transport codes: continuous distributions. This paper presents the alias method as originally derived and our extensions to simple continuous distributions represented by piecewise linear functions. We also present a method to interpolate accurately between distributions tabulated at points other than the point of interest. We present timing studies that demonstrate the method's increased efficiency over table lookup and show further speedup achieved through vectorization. 6 refs., 12 figs., 2 tabs.

  6. Cluster Monte Carlo methods for the FePt Hamiltonian

    NASA Astrophysics Data System (ADS)

    Lyberatos, A.; Parker, G. J.

    2016-02-01

    Cluster Monte Carlo methods for the classical spin Hamiltonian of FePt with long range exchange interactions are presented. We use a combination of the Swendsen-Wang (or Wolff) and Metropolis algorithms that satisfies the detailed balance condition and ergodicity. The algorithms are tested by calculating the temperature dependence of the magnetization, susceptibility and heat capacity of L10-FePt nanoparticles in a range including the critical region. The cluster models yield numerical results in good agreement within statistical error with the standard single-spin flipping Monte Carlo method. The variation of the spin autocorrelation time with grain size is used to deduce the dynamic exponent of the algorithms. Our cluster models do not provide a more accurate estimate of the magnetic properties at equilibrium.

  7. Estimation of beryllium ground state energy by Monte Carlo simulation

    SciTech Connect

    Kabir, K. M. Ariful; Halder, Amal

    2015-05-15

    Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

  8. Bayesian Monte Carlo method for nuclear data evaluation

    NASA Astrophysics Data System (ADS)

    Koning, A. J.

    2015-12-01

    A Bayesian Monte Carlo method is outlined which allows a systematic evaluation of nuclear reactions using the nuclear model code TALYS and the experimental nuclear reaction database EXFOR. The method is applied to all nuclides at the same time. First, the global predictive power of TALYS is numerically assessed, which enables to set the prior space of nuclear model solutions. Next, the method gradually zooms in on particular experimental data per nuclide, until for each specific target nuclide its existing experimental data can be used for weighted Monte Carlo sampling. To connect to the various different schools of uncertainty propagation in applied nuclear science, the result will be either an EXFOR-weighted covariance matrix or a collection of random files, each accompanied by the EXFOR-based weight.

  9. Rejection-free Monte Carlo scheme for anisotropic particles.

    PubMed

    Sinkovits, Daniel W; Barr, Stephen A; Luijten, Erik

    2012-04-14

    We extend the geometric cluster algorithm [J. Liu and E. Luijten, Phys. Rev. Lett. 92, 035504 (2004)], a highly efficient, rejection-free Monte Carlo scheme for fluids and colloidal suspensions, to the case of anisotropic particles. This is made possible by adopting hyperspherical boundary conditions. A detailed derivation of the algorithm is presented, along with extensive implementation details as well as benchmark results. We describe how the quaternion notation is particularly suitable for the four-dimensional geometric operations employed in the algorithm. We present results for asymmetric Lennard-Jones dimers and for the Yukawa one-component plasma in hyperspherical geometry. The efficiency gain that can be achieved compared to conventional, Metropolis-type Monte Carlo simulations is investigated for rod-sphere mixtures as a function of rod aspect ratio, rod-sphere diameter ratio, and rod concentration. The effect of curved geometry on physical properties is addressed. PMID:22502505

  10. Computer Monte Carlo simulation in quantitative resource estimation

    USGS Publications Warehouse

    Root, D.H.; Menzie, W.D.; Scott, W.A.

    1992-01-01

    The method of making quantitative assessments of mineral resources sufficiently detailed for economic analysis is outlined in three steps. The steps are (1) determination of types of deposits that may be present in an area, (2) estimation of the numbers of deposits of the permissible deposit types, and (3) combination by Monte Carlo simulation of the estimated numbers of deposits with the historical grades and tonnages of these deposits to produce a probability distribution of the quantities of contained metal. Two examples of the estimation of the number of deposits (step 2) are given. The first example is for mercury deposits in southwestern Alaska and the second is for lode tin deposits in the Seward Peninsula. The flow of the Monte Carlo simulation program is presented with particular attention to the dependencies between grades and tonnages of deposits and between grades of different metals in the same deposit. ?? 1992 Oxford University Press.

  11. Monte Carlo approach to tissue-cell populations

    NASA Astrophysics Data System (ADS)

    Drasdo, D.; Kree, R.; McCaskill, J. S.

    1995-12-01

    We describe a stochastic dynamics of tissue cells with special emphasis on epithelial cells and fibro- blasts and fibrocytes of the connective tissue. Pattern formation and growth characteristics of such cell populations in culture are investigated numerically by Monte Carlo simulations for quasi-two-dimensional systems of cells. A number of quantitative predictions are obtained which may be confronted with experimental results. Furthermore we introduce several biologically motivated variants of our basic model and briefly discuss the simulation of two dimensional analogs of two complex processes in tissues: the growth of a sarcoma across an epithelial boundary and the wound healing of a skin cut. As compared to other approaches, we find the Monte Carlo approach to tissue growth and structure to be particularly simple and flexible. It allows for a hierarchy of models reaching from global description of birth-death processes to very specific features of intracellular dynamics. (c) 1995 The American Physical Society

  12. A tetrahedron-based inhomogeneous Monte Carlo optical simulator

    PubMed Central

    Shen, H; Wang, G

    2010-01-01

    Optical imaging has been widely applied in preclinical and clinical applications. Fifteen years ago, an efficient Monte Carlo program ‘MCML’ was developed for use with multi-layered turbid media and has gained popularity in the field of biophotonics. Currently, there is an increasingly pressing need for simulating tools more powerful than MCML in order to study light propagation phenomena in complex inhomogeneous objects, such as the mouse. Here we report a tetrahedron-based inhomogeneous Monte Carlo optical simulator (TIM-OS) to address this issue. By modeling an object as a tetrahedron-based inhomogeneous finite-element mesh, TIM-OS can determine the photon– triangle interaction recursively and rapidly. In numerical simulation, we have demonstrated the correctness and efficiency of TIM-OS. PMID:20090182

  13. Ab initio Monte Carlo investigation of small lithium clusters.

    SciTech Connect

    Srinivas, S.

    1999-06-16

    Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Carlo sampling of nuclear configurations. Structural forms of Li{sub 8} and Li{sub 9}{sup +} clusters are obtained and their thermal properties analyzed in terms of probability distributions of the cluster potential energy, average potential energy and configurational heat capacity all considered as a function of the cluster temperature. Details of the gradual evolution with temperature of the structural forms sampled are examined. Temperatures characterizing the onset of structural changes and isomer coexistence are identified for both clusters.

  14. Monte Carlo Integration Using Spatial Structure of Markov Random Field

    NASA Astrophysics Data System (ADS)

    Yasuda, Muneki

    2015-03-01

    Monte Carlo integration (MCI) techniques are important in various fields. In this study, a new MCI technique for Markov random fields (MRFs) is proposed. MCI consists of two successive parts: the first involves sampling using a technique such as the Markov chain Monte Carlo method, and the second involves an averaging operation using the obtained sample points. In the averaging operation, a simple sample averaging technique is often employed. The method proposed in this paper improves the averaging operation by addressing the spatial structure of the MRF and is mathematically guaranteed to statistically outperform standard MCI using the simple sample averaging operation. Moreover, the proposed method can be improved in a systematic manner and is numerically verified by numerical simulations using planar Ising models. In the latter part of this paper, the proposed method is applied to the inverse Ising problem and we observe that it outperforms the maximum pseudo-likelihood estimation.

  15. Analytical band Monte Carlo analysis of electron transport in silicene

    NASA Astrophysics Data System (ADS)

    Yeoh, K. H.; Ong, D. S.; Ooi, C. H. Raymond; Yong, T. K.; Lim, S. K.

    2016-06-01

    An analytical band Monte Carlo (AMC) with linear energy band dispersion has been developed to study the electron transport in suspended silicene and silicene on aluminium oxide (Al2O3) substrate. We have calibrated our model against the full band Monte Carlo (FMC) results by matching the velocity-field curve. Using this model, we discover that the collective effects of charge impurity scattering and surface optical phonon scattering can degrade the electron mobility down to about 400 cm2 V‑1 s‑1 and thereafter it is less sensitive to the changes of charge impurity in the substrate and surface optical phonon. We also found that further reduction of mobility to ∼100 cm2 V‑1 s‑1 as experimentally demonstrated by Tao et al (2015 Nat. Nanotechnol. 10 227) can only be explained by the renormalization of Fermi velocity due to interaction with Al2O3 substrate.

  16. Application of Monte Carlo to Proton Beam Radiation Therapy

    NASA Astrophysics Data System (ADS)

    Siebers, J. V.

    As with photon and electron radiotherapy, the future of dose calculation for hadron beams will be based upon Monte Carlo algorithms. Benchmark calculations of the LAHET Monte Carlo code with respect to measured in-phantom dose distributions show that the proton physics modules in LAHET accurately reproduce measured results. Since MCNP-X incorporates the proton and high energy neutron physics modules from LAHET, similar agreement with MCNP-X is expected. In addition to beam-line simulations, MCNP-X has the ability to input the lattice geometry required for simulating patient treatments based on CT data sets. The ability of MCNP-X to perform patient dose calculation simulations for proton radiotherapy was demonstrated by simulating a two-beam prostate treatment plan. While MCNP-X is fully capable to perform patient-planning calculations, currently, it is too time consuming to be used for routine patient planning.

  17. Fast Monte Carlo-assisted simulation of cloudy Earth backgrounds

    NASA Astrophysics Data System (ADS)

    Adler-Golden, Steven; Richtsmeier, Steven C.; Berk, Alexander; Duff, James W.

    2012-11-01

    A calculation method has been developed for rapidly synthesizing radiometrically accurate ultraviolet through longwavelengthinfrared spectral imagery of the Earth for arbitrary locations and cloud fields. The method combines cloudfree surface reflectance imagery with cloud radiance images calculated from a first-principles 3-D radiation transport model. The MCScene Monte Carlo code [1-4] is used to build a cloud image library; a data fusion method is incorporated to speed convergence. The surface and cloud images are combined with an upper atmospheric description with the aid of solar and thermal radiation transport equations that account for atmospheric inhomogeneity. The method enables a wide variety of sensor and sun locations, cloud fields, and surfaces to be combined on-the-fly, and provides hyperspectral wavelength resolution with minimal computational effort. The simulations agree very well with much more time-consuming direct Monte Carlo calculations of the same scene.

  18. Excited states of methylene from quantum Monte Carlo.

    PubMed

    Zimmerman, Paul M; Toulouse, Julien; Zhang, Zhiyong; Musgrave, Charles B; Umrigar, C J

    2009-09-28

    The ground and lowest three adiabatic excited states of methylene are computed using the variational Monte Carlo and diffusion Monte Carlo (DMC) methods using progressively larger Jastrow-Slater multideterminant complete active space (CAS) wave functions. The highest of these states has the same symmetry, (1)A(1), as the first excited state. The DMC excitation energies obtained using any of the CAS wave functions are in excellent agreement with experiment, but single-determinant wave functions do not yield accurate DMC energies of the states of (1)A(1) symmetry, indicating that it is important to include in the wave function Slater determinants that describe static (strong) correlation. Excitation energies obtained using recently proposed pseudopotentials [Burkatzki et al., J. Chem. Phys. 126, 234105 (2007)] differ from the all-electron excitation energies by at most 0.04 eV. PMID:19791848

  19. Energies of the first row atoms from quantum Monte Carlo.

    PubMed

    Brown, M D; Trail, J R; Ríos, P López; Needs, R J

    2007-06-14

    All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave functions of four types: single-determinant Slater-Jastrow wave functions, multideterminant Slater-Jastrow wave functions, single-determinant Slater-Jastrow wave functions with backflow transformations, and multideterminant Slater-Jastrow wave functions with backflow transformations. At the diffusion quantum Monte Carlo level and using their multideterminant Slater-Jastrow wave functions with backflow transformations, they recover 99% or more of the correlation energies for Li, Be, B, C, N, and Ne, 97% for O, and 98% for F. PMID:17581047

  20. Recent advances in the Mercury Monte Carlo particle transport code

    SciTech Connect

    Brantley, P. S.; Dawson, S. A.; McKinley, M. S.; O'Brien, M. J.; Stevens, D. E.; Beck, B. R.; Jurgenson, E. D.; Ebbers, C. A.; Hall, J. M.

    2013-07-01

    We review recent physics and computational science advances in the Mercury Monte Carlo particle transport code under development at Lawrence Livermore National Laboratory. We describe recent efforts to enable a nuclear resonance fluorescence capability in the Mercury photon transport. We also describe recent work to implement a probability of extinction capability into Mercury. We review the results of current parallel scaling and threading efforts that enable the code to run on millions of MPI processes. (authors)

  1. Representation and simulation for pyrochlore lattice via Monte Carlo technique

    NASA Astrophysics Data System (ADS)

    Passos, André Luis; de Albuquerque, Douglas F.; Filho, João Batista Santos

    2016-05-01

    This work presents a representation of the Kagome and pyrochlore lattices using Monte Carlo simulation as well as some results of the critical properties. These lattices are composed corner sharing triangles and tetrahedrons respectively. The simulation was performed employing the Cluster Wolf Algorithm for the spin updates through the standard ferromagnetic Ising Model. The determination of the critical temperature and exponents was based on the Histogram Technique and the Finite-Size Scaling Theory.

  2. Monte Carlo simulation of electron swarm parameters in O2

    NASA Astrophysics Data System (ADS)

    Settaouti, A.; Settaouti, L.

    2007-03-01

    Oxygen plasmas have found numerous applications in plasma processing, such as reactive sputtering, dry etching of polymers, oxidation, and resist removal of semiconductors. Swarm and transport coefficients are essential for better understanding and modelling of these gas discharge processes. The electron swarms in a gas under the influence of an electric field can be simulated with the help of a Monte Carlo method. The swarm parameters evaluated are compared with experimental results.

  3. Calculations of pair production by Monte Carlo methods

    SciTech Connect

    Bottcher, C.; Strayer, M.R.

    1991-01-01

    We describe some of the technical design issues associated with the production of particle-antiparticle pairs in very large accelerators. To answer these questions requires extensive calculation of Feynman diagrams, in effect multi-dimensional integrals, which we evaluate by Monte Carlo methods on a variety of supercomputers. We present some portable algorithms for generating random numbers on vector and parallel architecture machines. 12 refs., 14 figs.

  4. Monte Carlo approach to nuclei and nuclear matter

    SciTech Connect

    Fantoni, Stefano; Gandolfi, Stefano; Illarionov, Alexey Yu.; Schmidt, Kevin E.; Pederiva, Francesco

    2008-10-13

    We report on the most recent applications of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. The equation of state (EOS) for pure neutron matter in both normal and BCS phase and the superfluid gap in the low-density regime are computed, using a realistic Hamiltonian containing the Argonne AV8' plus Urbana IX three-nucleon interaction. Preliminary results for the EOS of isospin-asymmetric nuclear matter are also presented.

  5. Regenerative Markov Chain Monte Carlo for any distribution.

    SciTech Connect

    Minh, D.

    2012-01-01

    While Markov chain Monte Carlo (MCMC) methods are frequently used for difficult calculations in a wide range of scientific disciplines, they suffer from a serious limitation: their samples are not independent and identically distributed. Consequently, estimates of expectations are biased if the initial value of the chain is not drawn from the target distribution. Regenerative simulation provides an elegant solution to this problem. In this article, we propose a simple regenerative MCMC algorithm to generate variates for any distribution

  6. Adaptive mesh and algorithm refinement using direct simulation Monte Carlo

    SciTech Connect

    Garcia, A.L.; Bell, J.B.; Crutchfield, W.Y.; Alder, B.J.

    1999-09-01

    Adaptive mesh and algorithm refinement (AMAR) embeds a particle method within a continuum method at the finest level of an adaptive mesh refinement (AMR) hierarchy. The coupling between the particle region and the overlaying continuum grid is algorithmically equivalent to that between the fine and coarse levels of AMR. Direct simulation Monte Carlo (DSMC) is used as the particle algorithm embedded within a Godunov-type compressible Navier-Stokes solver. Several examples are presented and compared with purely continuum calculations.

  7. A multicomb variance reduction scheme for Monte Carlo semiconductor simulators

    SciTech Connect

    Gray, M.G.; Booth, T.E.; Kwan, T.J.T.; Snell, C.M.

    1998-04-01

    The authors adapt a multicomb variance reduction technique used in neutral particle transport to Monte Carlo microelectronic device modeling. They implement the method in a two-dimensional (2-D) MOSFET device simulator and demonstrate its effectiveness in the study of hot electron effects. The simulations show that the statistical variance of hot electrons is significantly reduced with minimal computational cost. The method is efficient, versatile, and easy to implement in existing device simulators.

  8. Towards a Revised Monte Carlo Neutral Particle Surface Interaction Model

    SciTech Connect

    D.P. Stotler

    2005-06-09

    The components of the neutral- and plasma-surface interaction model used in the Monte Carlo neutral transport code DEGAS 2 are reviewed. The idealized surfaces and processes handled by that model are inadequate for accurately simulating neutral transport behavior in present day and future fusion devices. We identify some of the physical processes missing from the model, such as mixed materials and implanted hydrogen, and make some suggestions for improving the model.

  9. A new method for commissioning Monte Carlo treatment planning systems

    NASA Astrophysics Data System (ADS)

    Aljarrah, Khaled Mohammed

    2005-11-01

    The Monte Carlo method is an accurate method for solving numerical problems in different fields. It has been used for accurate radiation dose calculation for radiation treatment of cancer. However, the modeling of an individual radiation beam produced by a medical linear accelerator for Monte Carlo dose calculation, i.e., the commissioning of a Monte Carlo treatment planning system, has been the bottleneck for the clinical implementation of Monte Carlo treatment planning. In this study a new method has been developed to determine the parameters of the initial electron beam incident on the target for a clinical linear accelerator. The interaction of the initial electron beam with the accelerator target produces x-ray and secondary charge particles. After successive interactions in the linac head components, the x-ray photons and the secondary charge particles interact with the patient's anatomy and deliver dose to the region of interest. The determination of the initial electron beam parameters is important for estimating the delivered dose to the patients. These parameters, such as beam energy and radial intensity distribution, are usually estimated through a trial and error process. In this work an easy and efficient method was developed to determine these parameters. This was accomplished by comparing calculated 3D dose distributions for a grid of assumed beam energies and radii in a water phantom with measurements data. Different cost functions were studied to choose the appropriate function for the data comparison. The beam parameters were determined on the light of this method. Due to the assumption that same type of linacs are exactly the same in their geometries and only differ by the initial phase space parameters, the results of this method were considered as a source data to commission other machines of the same type.

  10. Monte Carlo calculations for r-process nucleosynthesis

    SciTech Connect

    Mumpower, Matthew Ryan

    2015-11-12

    A Monte Carlo framework is developed for exploring the impact of nuclear model uncertainties on the formation of the heavy elements. Mass measurements tightly constrain the macroscopic sector of FRDM2012. For r-process nucleosynthesis, it is necessary to understand the microscopic physics of the nuclear model employed. A combined approach of measurements and a deeper understanding of the microphysics is thus warranted to elucidate the site of the r-process.

  11. Monte Carlo simulation of photon-induced air showers

    NASA Astrophysics Data System (ADS)

    D'Ettorre Piazzoli, B.; di Sciascio, G.

    1994-05-01

    The EPAS code (Electron Photon-induced Air Showers) is a three-dimensional Monte Carlo simulation developed to study the properties of extensive air showers (EAS) generated by the interaction of high energy photons (or electrons) in the atmosphere. Results of the present simulation concern the longitudinal, lateral, temporal and angular distributions of electrons in atmospheric cascades initiated by photons of energies up to 10^3 TeV.

  12. Monte Carlo Simulation of Heavy Nuclei Photofission at Intermediate Energies

    SciTech Connect

    Andrade-II, E.; Freitas, E.; Garcia, F.; Tavares, O. A. P.; Duarte, S. B.

    2009-06-03

    A detailed description of photofission process at intermediate energies (200 to 1000 MeV) is presented. The study of the reaction is performed by a Monte Carlo method which allows the investigation of properties of residual nuclei and fissioning nuclei. The information obtained indicate that multifragmentation is negligible at the photon energies studied here, and that the symmetrical fission is dominant. Energy and mass distributions of residual and fissioning nuclei were calculated.

  13. Application of MINERVA Monte Carlo simulations to targeted radionuclide therapy.

    PubMed

    Descalle, Marie-Anne; Hartmann Siantar, Christine L; Dauffy, Lucile; Nigg, David W; Wemple, Charles A; Yuan, Aina; DeNardo, Gerald L

    2003-02-01

    Recent clinical results have demonstrated the promise of targeted radionuclide therapy for advanced cancer. As the success of this emerging form of radiation therapy grows, accurate treatment planning and radiation dose simulations are likely to become increasingly important. To address this need, we have initiated the development of a new, Monte Carlo transport-based treatment planning system for molecular targeted radiation therapy as part of the MINERVA system. The goal of the MINERVA dose calculation system is to provide 3-D Monte Carlo simulation-based dosimetry for radiation therapy, focusing on experimental and emerging applications. For molecular targeted radionuclide therapy applications, MINERVA calculates patient-specific radiation dose estimates using computed tomography to describe the patient anatomy, combined with a user-defined 3-D radiation source. This paper describes the validation of the 3-D Monte Carlo transport methods to be used in MINERVA for molecular targeted radionuclide dosimetry. It reports comparisons of MINERVA dose simulations with published absorbed fraction data for distributed, monoenergetic photon and electron sources, and for radioisotope photon emission. MINERVA simulations are generally within 2% of EGS4 results and 10% of MCNP results, but differ by up to 40% from the recommendations given in MIRD Pamphlets 3 and 8 for identical medium composition and density. For several representative source and target organs in the abdomen and thorax, specific absorbed fractions calculated with the MINERVA system are generally within 5% of those published in the revised MIRD Pamphlet 5 for 100 keV photons. However, results differ by up to 23% for the adrenal glands, the smallest of our target organs. Finally, we show examples of Monte Carlo simulations in a patient-like geometry for a source of uniform activity located in the kidney. PMID:12667310

  14. Monte Carlo Shell Model for ab initio nuclear structure

    NASA Astrophysics Data System (ADS)

    Abe, T.; Maris, P.; Otsuka, T.; Shimizu, N.; Utsuno, Y.; Vary, J. P.

    2014-03-01

    We report on our recent application of the Monte Carlo Shell Model to no-core calculations. At the initial stage of the application, we have performed benchmark calculations in the p-shell region. Results are compared with those in the Full Configuration Interaction and No-Core Full Configuration methods. These are found to be consistent with each other within quoted uncertainties when they could be quantified. The preliminary results in Nshell = 5 reveal the onset of systematic convergence pattern.

  15. Monte Carlo studies for medical imaging detector optimization

    NASA Astrophysics Data System (ADS)

    Fois, G. R.; Cisbani, E.; Garibaldi, F.

    2016-02-01

    This work reports on the Monte Carlo optimization studies of detection systems for Molecular Breast Imaging with radionuclides and Bremsstrahlung Imaging in nuclear medicine. Molecular Breast Imaging requires competing performances of the detectors: high efficiency and high spatial resolutions; in this direction, it has been proposed an innovative device which combines images from two different, and somehow complementary, detectors at the opposite sides of the breast. The dual detector design allows for spot compression and improves significantly the performance of the overall system if all components are well tuned, layout and processing carefully optimized; in this direction the Monte Carlo simulation represents a valuable tools. In recent years, Bremsstrahlung Imaging potentiality in internal radiotherapy (with beta-radiopharmaceuticals) has been clearly emerged; Bremsstrahlung Imaging is currently performed with existing detector generally used for single photon radioisotopes. We are evaluating the possibility to adapt an existing compact gamma camera and optimize by Monte Carlo its performance for Bremsstrahlung imaging with photons emitted by the beta- from 90 Y.

  16. MONTE CARLO ERROR ESTIMATION APPLIED TO NONDESTRUCTIVE ASSAY METHODS

    SciTech Connect

    R. ESTEP; ET AL

    2000-06-01

    Monte Carlo randomization of nuclear counting data into N replicate sets is the basis of a simple and effective method for estimating error propagation through complex analysis algorithms such as those using neural networks or tomographic image reconstructions. The error distributions of properly simulated replicate data sets mimic those of actual replicate measurements and can be used to estimate the std. dev. for an assay along with other statistical quantities. We have used this technique to estimate the standard deviation in radionuclide masses determined using the tomographic gamma scanner (TGS) and combined thermal/epithermal neutron (CTEN) methods. The effectiveness of this approach is demonstrated by a comparison of our Monte Carlo error estimates with the error distributions in actual replicate measurements and simulations of measurements. We found that the std. dev. estimated this way quickly converges to an accurate value on average and has a predictable error distribution similar to N actual repeat measurements. The main drawback of the Monte Carlo method is that N additional analyses of the data are required, which may be prohibitively time consuming with slow analysis algorithms.

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

    NASA Astrophysics Data System (ADS)

    Cleland, Deidre M.; Per, Manolo C.

    2016-03-01

    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 × 10-3 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 × 10-3 Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

  18. Valence-bond quantum Monte Carlo algorithms defined on trees.

    PubMed

    Deschner, Andreas; Sørensen, Erik S

    2014-09-01

    We present a class of algorithms for performing valence-bond quantum Monte Carlo of quantum spin models. Valence-bond quantum Monte Carlo is a projective T=0 Monte Carlo method based on sampling of a set of operator strings that can be viewed as forming a treelike structure. The algorithms presented here utilize the notion of a worm that moves up and down this tree and changes the associated operator string. In quite general terms, we derive a set of equations whose solutions correspond to a whole class of algorithms. As specific examples of this class of algorithms, we focus on two cases. The bouncing worm algorithm, for which updates are always accepted by allowing the worm to bounce up and down the tree, and the driven worm algorithm, where a single parameter controls how far up the tree the worm reaches before turning around. The latter algorithm involves only a single bounce where the worm turns from going up the tree to going down. The presence of the control parameter necessitates the introduction of an acceptance probability for the update. PMID:25314561

  19. Monte Carlo Methodology Serves Up a Software Success

    NASA Technical Reports Server (NTRS)

    2003-01-01

    Widely used for the modeling of gas flows through the computation of the motion and collisions of representative molecules, the Direct Simulation Monte Carlo method has become the gold standard for producing research and engineering predictions in the field of rarefied gas dynamics. Direct Simulation Monte Carlo was first introduced in the early 1960s by Dr. Graeme Bird, a professor at the University of Sydney, Australia. It has since proved to be a valuable tool to the aerospace and defense industries in providing design and operational support data, as well as flight data analysis. In 2002, NASA brought to the forefront a software product that maintains the same basic physics formulation of Dr. Bird's method, but provides effective modeling of complex, three-dimensional, real vehicle simulations and parallel processing capabilities to handle additional computational requirements, especially in areas where computational fluid dynamics (CFD) is not applicable. NASA's Direct Simulation Monte Carlo Analysis Code (DAC) software package is now considered the Agency s premier high-fidelity simulation tool for predicting vehicle aerodynamics and aerothermodynamic environments in rarified, or low-density, gas flows.

  20. Path integral Monte Carlo on a lattice: extended states.

    PubMed

    O'Callaghan, Mark; Miller, Bruce N

    2014-04-01

    The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and atoms are restricted to the sites of a one-dimensional lattice. A path integral formalism is developed within the context of the canonical ensemble in which the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. For the case of a free particle, analytical expressions for the energy, its fluctuations, and the qp-qp correlation function are derived and compared with the Monte Carlo simulations. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp for a periodic interaction potential, forcing the qp to occupy extended states. We consider a striped potential in one dimension, where every other lattice site is occupied by an atom with potential ε, and every other lattice site is empty. This potential serves as a stress test for the path integral formalism because of its rapid site-to-site variation. An analytical solution was determined in this case by utilizing Bloch's theorem due to the periodicity of the potential. Comparisons of the potential energy, the total energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the analytical calculations. PMID:24827210

  1. Chemical accuracy from quantum Monte Carlo for the benzene dimer

    SciTech Connect

    Azadi, Sam; Cohen, R. E.

    2015-09-14

    We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

  2. A Wigner Monte Carlo approach to density functional theory

    NASA Astrophysics Data System (ADS)

    Sellier, J. M.; Dimov, I.

    2014-08-01

    In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn-Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales very well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn-Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.

  3. Autocorrelation and Dominance Ratio in Monte Carlo Criticality Calculations

    SciTech Connect

    Ueki, Taro; Brown, Forrest B.; Parsons, D. Kent; Kornreich, Drew E.

    2003-11-15

    The cycle-to-cycle correlation (autocorrelation) in Monte Carlo criticality calculations is analyzed concerning the dominance ratio of fission kernels. The mathematical analysis focuses on how the eigenfunctions of a fission kernel decay if operated on by the cycle-to-cycle error propagation operator of the Monte Carlo stationary source distribution. The analytical results obtained can be summarized as follows: When the dominance ratio of a fission kernel is close to unity, autocorrelation of the k-effective tallies is weak and may be negligible, while the autocorrelation of the source distribution is strong and decays slowly. The practical implication is that when one analyzes a critical reactor with a large dominance ratio by Monte Carlo methods, the confidence interval estimation of the fission rate and other quantities at individual locations must account for the strong autocorrelation. Numerical results are presented for sample problems with a dominance ratio of 0.85-0.99, where Shannon and relative entropies are utilized to exclude the influence of initial nonstationarity.

  4. Quantum Monte Carlo theory and applications for molecular systems

    NASA Astrophysics Data System (ADS)

    Kollias, Alexander C.

    New directions for the quantum Monte Carlo (QMC) electronic structure method are discussed. Diffusion Monte Carlo (DMC) results for the atomization energy and heats for formation of CO+2 are presented, while the bonding character is examined using the electron localization function. DMC all-electron and effective-core potential trial functions are used to obtain the atomization energies, heats of formation, and energy differences of the C2H4 singlet and triplet states. In addition, DMC is applied to obtain the heat of reaction and barrier height of the proton extraction reaction, CH3OH + Cl → CH 2OH + HCl. The results of the barrier height and heat of reaction are verified by examining the atomization energies and heats for formation of the reactants and products. DMC calculations were carried out on 22 small hydrocarbons. In this benchmark study the DMC atomization and bond dissociation energies, and heats of formation of these hydrocarbons are presented and compared to other ab initio methods. Methods for geometry optimization and calculating forces for QMC are discussed. The response surface methodology is applied to variational Monte Carlo (VMC) and DMC methods to obtain an optimized geometry, force constants and vibrational frequencies of CH2O. Finally, the zero-variance principle is applied to obtain VMC and DMC effective-core potential force estimators. These estimators are used to obtain a force curve for LiH.

  5. Use of GEANE for tracking in virtual Monte Carlo

    NASA Astrophysics Data System (ADS)

    Fontana, A.; Genova, P.; Lavezzi, L.; Panzarasa, A.; Rotondi, A.; A-Turany, M.; Bertini, D.

    2008-07-01

    The concept of Virtual Monte Carlo (VMC) allows to use different Monte Carlo programs to simulate particle physics detectors without changing the geometry definition and the detector response simulation. In this context, to study the reconstruction capabilities of a detector, the availability of a tool to extrapolate the track parameters and their associated errors due to magnetic field, straggling in energy loss and Coulomb multiple scattering plays a central role: GEANE is an old program written in Fortran 15 years ago that performs this task through dense materials and that is still succesfully used by many modern experiments in its native form. Among its features there is the capability to read directly the geometry and the magnetic field map from the simulation and to use different track representations. In this work we have 'rediscovered' GEANE in the context of the Virtual Monte Carlo: we will show how GEANE has been integrated in the FairROOT framework, firmly based on the VMC, by keeping the old features in the new ROOT geometry modeler. Moreover new features have been added to GEANE that allow one to use it also for low density materials, i.e. for gaseous detectors, and preliminary results will be shown and discussed. The tool is now used by the PANDA and CBM collaborations at GSI as the first step for the global reconstruction algorithms, based on a Kalman filter which is currently under development.

  6. A semianalytic Monte Carlo code for modelling LIDAR measurements

    NASA Astrophysics Data System (ADS)

    Palazzi, Elisa; Kostadinov, Ivan; Petritoli, Andrea; Ravegnani, Fabrizio; Bortoli, Daniele; Masieri, Samuele; Premuda, Margherita; Giovanelli, Giorgio

    2007-10-01

    LIDAR (LIght Detection and Ranging) is an optical active remote sensing technology with many applications in atmospheric physics. Modelling of LIDAR measurements appears useful approach for evaluating the effects of various environmental variables and scenarios as well as of different measurement geometries and instrumental characteristics. In this regard a Monte Carlo simulation model can provide a reliable answer to these important requirements. A semianalytic Monte Carlo code for modelling LIDAR measurements has been developed at ISAC-CNR. The backscattered laser signal detected by the LIDAR system is calculated in the code taking into account the contributions due to the main atmospheric molecular constituents and aerosol particles through processes of single and multiple scattering. The contributions by molecular absorption, ground and clouds reflection are evaluated too. The code can perform simulations of both monostatic and bistatic LIDAR systems. To enhance the efficiency of the Monte Carlo simulation, analytical estimates and expected value calculations are performed. Artificial devices (such as forced collision, local forced collision, splitting and russian roulette) are moreover foreseen by the code, which can enable the user to drastically reduce the variance of the calculation.

  7. Pattern Recognition for a Flight Dynamics Monte Carlo Simulation

    NASA Technical Reports Server (NTRS)

    Restrepo, Carolina; Hurtado, John E.

    2011-01-01

    The design, analysis, and verification and validation of a spacecraft relies heavily on Monte Carlo simulations. Modern computational techniques are able to generate large amounts of Monte Carlo data but flight dynamics engineers lack the time and resources to analyze it all. The growing amounts of data combined with the diminished available time of engineers motivates the need to automate the analysis process. Pattern recognition algorithms are an innovative way of analyzing flight dynamics data efficiently. They can search large data sets for specific patterns and highlight critical variables so analysts can focus their analysis efforts. This work combines a few tractable pattern recognition algorithms with basic flight dynamics concepts to build a practical analysis tool for Monte Carlo simulations. Current results show that this tool can quickly and automatically identify individual design parameters, and most importantly, specific combinations of parameters that should be avoided in order to prevent specific system failures. The current version uses a kernel density estimation algorithm and a sequential feature selection algorithm combined with a k-nearest neighbor classifier to find and rank important design parameters. This provides an increased level of confidence in the analysis and saves a significant amount of time.

  8. On Monte Carlo Methods and Applications in Geoscience

    NASA Astrophysics Data System (ADS)

    Zhang, Z.; Blais, J.

    2009-05-01

    Monte Carlo methods are designed to study various deterministic problems using probabilistic approaches, and with computer simulations to explore much wider possibilities for the different algorithms. Pseudo- Random Number Generators (PRNGs) are based on linear congruences of some large prime numbers, while Quasi-Random Number Generators (QRNGs) provide low discrepancy sequences, both of which giving uniformly distributed numbers in (0,1). Chaotic Random Number Generators (CRNGs) give sequences of 'random numbers' satisfying some prescribed probabilistic density, often denser around the two corners of interval (0,1), but transforming this type of density to a uniform one is usually possible. Markov Chain Monte Carlo (MCMC), as indicated by its name, is associated with Markov Chain simulations. Basic descriptions of these random number generators will be given, and a comparative analysis of these four methods will be included based on their efficiencies and other characteristics. Some applications in geoscience using Monte Carlo simulations will be described, and a comparison of these algorithms will also be included with some concluding remarks.

  9. A Monte Carlo multimodal inversion of surface waves

    NASA Astrophysics Data System (ADS)

    Maraschini, Margherita; Foti, Sebastiano

    2010-09-01

    The analysis of surface wave propagation is often used to estimate the S-wave velocity profile at a site. In this paper, we propose a stochastic approach for the inversion of surface waves, which allows apparent dispersion curves to be inverted. The inversion method is based on the integrated use of two-misfit functions. A misfit function based on the determinant of the Haskell-Thomson matrix and a classical Euclidean distance between the dispersion curves. The former allows all the modes of the dispersion curve to be taken into account with a very limited computational cost because it avoids the explicit calculation of the dispersion curve for each tentative model. It is used in a Monte Carlo inversion with a large population of profiles. In a subsequent step, the selection of representative models is obtained by applying a Fisher test based on the Euclidean distance between the experimental and the synthetic dispersion curves to the best models of the Monte Carlo inversion. This procedure allows the set of the selected models to be identified on the basis of the data quality. It also mitigates the influence of local minima that can affect the Monte Carlo results. The effectiveness of the procedure is shown for synthetic and real experimental data sets, where the advantages of the two-stage procedure are highlighted. In particular, the determinant misfit allows the computation of large populations in stochastic algorithms with a limited computational cost.

  10. A new lattice Monte Carlo method for simulating dielectric inhomogeneity

    NASA Astrophysics Data System (ADS)

    Duan, Xiaozheng; Wang, Zhen-Gang; Nakamura, Issei

    We present a new lattice Monte Carlo method for simulating systems involving dielectric contrast between different species by modifying an algorithm originally proposed by Maggs et al. The original algorithm is known to generate attractive interactions between particles that have different dielectric constant than the solvent. Here we show that such attractive force is spurious, arising from incorrectly biased statistical weight caused by the particle motion during the Monte Carlo moves. We propose a new, simple algorithm to resolve this erroneous sampling. We demonstrate the application of our algorithm by simulating an uncharged polymer in a solvent with different dielectric constant. Further, we show that the electrostatic fields in ionic crystals obtained from our simulations with a relatively small simulation box correspond well with results from the analytical solution. Thus, our Monte Carlo method avoids the need for the Ewald summation in conventional simulation methods for charged systems. This work was supported by the National Natural Science Foundation of China (21474112 and 21404103). We are grateful to Computing Center of Jilin Province for essential support.

  11. Quantitative PET Imaging Using A Comprehensive Monte Carlo System Model

    SciTech Connect

    Southekal, S.; Vaska, P.; Southekal, s.; Purschke, M.L.; Schlyer, d.J.; Vaska, P.

    2011-10-01

    We present the complete image generation methodology developed for the RatCAP PET scanner, which can be extended to other PET systems for which a Monte Carlo-based system model is feasible. The miniature RatCAP presents a unique set of advantages as well as challenges for image processing, and a combination of conventional methods and novel ideas developed specifically for this tomograph have been implemented. The crux of our approach is a low-noise Monte Carlo-generated probability matrix with integrated corrections for all physical effects that impact PET image quality. The generation and optimization of this matrix are discussed in detail, along with the estimation of correction factors and their incorporation into the reconstruction framework. Phantom studies and Monte Carlo simulations are used to evaluate the reconstruction as well as individual corrections for random coincidences, photon scatter, attenuation, and detector efficiency variations in terms of bias and noise. Finally, a realistic rat brain phantom study reconstructed using this methodology is shown to recover >; 90% of the contrast for hot as well as cold regions. The goal has been to realize the potential of quantitative neuroreceptor imaging with the RatCAP.

  12. VARIANCE ESTIMATION IN DOMAIN DECOMPOSED MONTE CARLO EIGENVALUE CALCULATIONS

    SciTech Connect

    Mervin, Brenden T; Maldonado, G. Ivan; Mosher, Scott W; Evans, Thomas M; Wagner, John C

    2012-01-01

    The number of tallies performed in a given Monte Carlo calculation is limited in most modern Monte Carlo codes by the amount of memory that can be allocated on a single processor. By using domain decomposition, the calculation is now limited by the total amount of memory available on all processors, allowing for significantly more tallies to be performed. However, decomposing the problem geometry introduces significant issues with the way tally statistics are conventionally calculated. In order to deal with the issue of calculating tally variances in domain decomposed environments for the Shift hybrid Monte Carlo code, this paper presents an alternative approach for reactor scenarios in which an assumption is made that once a particle leaves a domain, it does not reenter the domain. Particles that reenter the domain are instead treated as separate independent histories. This assumption introduces a bias that inevitably leads to under-prediction of the calculated variances for tallies within a few mean free paths of the domain boundaries. However, through the use of different decomposition strategies, primarily overlapping domains, the negative effects of such an assumption can be significantly reduced to within reasonable levels.

  13. Semi-stochastic full configuration interaction quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Holmes, Adam; Petruzielo, Frank; Khadilkar, Mihir; Changlani, Hitesh; Nightingale, M. P.; Umrigar, C. J.

    2012-02-01

    In the recently proposed full configuration interaction quantum Monte Carlo (FCIQMC) [1,2], the ground state is projected out stochastically, using a population of walkers each of which represents a basis state in the Hilbert space spanned by Slater determinants. The infamous fermion sign problem manifests itself in the fact that walkers of either sign can be spawned on a given determinant. We propose an improvement on this method in the form of a hybrid stochastic/deterministic technique, which we expect will improve the efficiency of the algorithm by ameliorating the sign problem. We test the method on atoms and molecules, e.g., carbon, carbon dimer, N2 molecule, and stretched N2. [4pt] [1] Fermion Monte Carlo without fixed nodes: a Game of Life, death and annihilation in Slater Determinant space. George Booth, Alex Thom, Ali Alavi. J Chem Phys 131, 050106, (2009).[0pt] [2] Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo. Deidre Cleland, George Booth, and Ali Alavi. J Chem Phys 132, 041103 (2010).

  14. Chemical accuracy from quantum Monte Carlo for the benzene dimer.

    PubMed

    Azadi, Sam; Cohen, R E

    2015-09-14

    We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods. PMID:26374029

  15. ALEPH2 - A general purpose Monte Carlo depletion code

    SciTech Connect

    Stankovskiy, A.; Van Den Eynde, G.; Baeten, P.; Trakas, C.; Demy, P. M.; Villatte, L.

    2012-07-01

    The Monte-Carlo burn-up code ALEPH is being developed at SCK-CEN since 2004. A previous version of the code implemented the coupling between the Monte Carlo transport (any version of MCNP or MCNPX) and the ' deterministic' depletion code ORIGEN-2.2 but had important deficiencies in nuclear data treatment and limitations inherent to ORIGEN-2.2. A new version of the code, ALEPH2, has several unique features making it outstanding among other depletion codes. The most important feature is full data consistency between steady-state Monte Carlo and time-dependent depletion calculations. The last generation general-purpose nuclear data libraries (JEFF-3.1.1, ENDF/B-VII and JENDL-4) are fully implemented, including special purpose activation, spontaneous fission, fission product yield and radioactive decay data. The built-in depletion algorithm allows to eliminate the uncertainties associated with obtaining the time-dependent nuclide concentrations. A predictor-corrector mechanism, calculation of nuclear heating, calculation of decay heat, decay neutron sources are available as well. The validation of the code on the results of REBUS experimental program has been performed. The ALEPH2 has shown better agreement with measured data than other depletion codes. (authors)

  16. Improved diffusion coefficients generated from Monte Carlo codes

    SciTech Connect

    Herman, B. R.; Forget, B.; Smith, K.; Aviles, B. N.

    2013-07-01

    Monte Carlo codes are becoming more widely used for reactor analysis. Some of these applications involve the generation of diffusion theory parameters including macroscopic cross sections and diffusion coefficients. Two approximations used to generate diffusion coefficients are assessed using the Monte Carlo code MC21. The first is the method of homogenization; whether to weight either fine-group transport cross sections or fine-group diffusion coefficients when collapsing to few-group diffusion coefficients. The second is a fundamental approximation made to the energy-dependent P1 equations to derive the energy-dependent diffusion equations. Standard Monte Carlo codes usually generate a flux-weighted transport cross section with no correction to the diffusion approximation. Results indicate that this causes noticeable tilting in reconstructed pin powers in simple test lattices with L2 norm error of 3.6%. This error is reduced significantly to 0.27% when weighting fine-group diffusion coefficients by the flux and applying a correction to the diffusion approximation. Noticeable tilting in reconstructed fluxes and pin powers was reduced when applying these corrections. (authors)

  17. Independent pixel and Monte Carlo estimates of stratocumulus albedo

    NASA Technical Reports Server (NTRS)

    Cahalan, Robert F.; Ridgway, William; Wiscombe, Warren J.; Gollmer, Steven; HARSHVARDHAN

    1994-01-01

    Monte Carlo radiative transfer methods are employed here to estimate the plane-parallel albedo bias for marine stratocumulus clouds. This is the bias in estimates of the mesoscale-average albedo, which arises from the assumption that cloud liquid water is uniformly distributed. The authors compare such estimates with those based on a more realistic distribution generated from a fractal model of marine stratocumulus clouds belonging to the class of 'bounded cascade' models. In this model the cloud top and base are fixed, so that all variations in cloud shape are ignored. The model generates random variations in liquid water along a single horizontal direction, forming fractal cloud streets while conserving the total liquid water in the cloud field. The model reproduces the mean, variance, and skewness of the vertically integrated cloud liquid water, as well as its observed wavenumber spectrum, which is approximately a power law. The Monte Carlo method keeps track of the three-dimensional paths solar photons take through the cloud field, using a vectorized implementation of a direct technique. The simplifications in the cloud field studied here allow the computations to be accelerated. The Monte Carlo results are compared to those of the independent pixel approximation, which neglects net horizontal photon transport. Differences between the Monte Carlo and independent pixel estimates of the mesoscale-average albedo are on the order of 1% for conservative scattering, while the plane-parallel bias itself is an order of magnitude larger. As cloud absorption increases, the independent pixel approximation agrees even more closely with the Monte Carlo estimates. This result holds for a wide range of sun angles and aspect ratios. Thus, horizontal photon transport can be safely neglected in estimates of the area-average flux for such cloud models. This result relies on the rapid falloff of the wavenumber spectrum of stratocumulus, which ensures that the smaller

  18. Properties of reactive oxygen species by quantum Monte Carlo

    SciTech Connect

    Zen, Andrea; Trout, Bernhardt L.; Guidoni, Leonardo

    2014-07-07

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N{sup 3} − N{sup 4}, where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.

  19. Parallel Monte Carlo Synthetic Acceleration methods for discrete transport problems

    NASA Astrophysics Data System (ADS)

    Slattery, Stuart R.

    This work researches and develops Monte Carlo Synthetic Acceleration (MCSA) methods as a new class of solution techniques for discrete neutron transport and fluid flow problems. Monte Carlo Synthetic Acceleration methods use a traditional Monte Carlo process to approximate the solution to the discrete problem as a means of accelerating traditional fixed-point methods. To apply these methods to neutronics and fluid flow and determine the feasibility of these methods on modern hardware, three complementary research and development exercises are performed. First, solutions to the SPN discretization of the linear Boltzmann neutron transport equation are obtained using MCSA with a difficult criticality calculation for a light water reactor fuel assembly used as the driving problem. To enable MCSA as a solution technique a group of modern preconditioning strategies are researched. MCSA when compared to conventional Krylov methods demonstrated improved iterative performance over GMRES by converging in fewer iterations when using the same preconditioning. Second, solutions to the compressible Navier-Stokes equations were obtained by developing the Forward-Automated Newton-MCSA (FANM) method for nonlinear systems based on Newton's method. Three difficult fluid benchmark problems in both convective and driven flow regimes were used to drive the research and development of the method. For 8 out of 12 benchmark cases, it was found that FANM had better iterative performance than the Newton-Krylov method by converging the nonlinear residual in fewer linear solver iterations with the same preconditioning. Third, a new domain decomposed algorithm to parallelize MCSA aimed at leveraging leadership-class computing facilities was developed by utilizing parallel strategies from the radiation transport community. The new algorithm utilizes the Multiple-Set Overlapping-Domain strategy in an attempt to reduce parallel overhead and add a natural element of replication to the algorithm. It

  20. Properties of reactive oxygen species by quantum Monte Carlo.

    PubMed

    Zen, Andrea; Trout, Bernhardt L; Guidoni, Leonardo

    2014-07-01

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N(3) - N(4), where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles. PMID:25005287

  1. Properties of reactive oxygen species by quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Zen, Andrea; Trout, Bernhardt L.; Guidoni, Leonardo

    2014-07-01

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N3 - N4, where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.

  2. CSnrc: Correlated sampling Monte Carlo calculations using EGSnrc

    SciTech Connect

    Buckley, Lesley A.; Kawrakow, I.; Rogers, D.W.O.

    2004-12-01

    CSnrc, a new user-code for the EGSnrc Monte Carlo system is described. This user-code improves the efficiency when calculating ratios of doses from similar geometries. It uses a correlated sampling variance reduction technique. CSnrc is developed from an existing EGSnrc user-code CAVRZnrc and improves upon the correlated sampling algorithm used in an earlier version of the code written for the EGS4 Monte Carlo system. Improvements over the EGS4 version of the algorithm avoid repetition of sections of particle tracks. The new code includes a rectangular phantom geometry not available in other EGSnrc cylindrical codes. Comparison to CAVRZnrc shows gains in efficiency of up to a factor of 64 for a variety of test geometries when computing the ratio of doses to the cavity for two geometries. CSnrc is well suited to in-phantom calculations and is used to calculate the central electrode correction factor P{sub cel} in high-energy photon and electron beams. Current dosimetry protocols base the value of P{sub cel} on earlier Monte Carlo calculations. The current CSnrc calculations achieve 0.02% statistical uncertainties on P{sub cel}, much lower than those previously published. The current values of P{sub cel} compare well with the values used in dosimetry protocols for photon beams. For electrons beams, CSnrc calculations are reported at the reference depth used in recent protocols and show up to a 0.2% correction for a graphite electrode, a correction currently ignored by dosimetry protocols. The calculations show that for a 1 mm diameter aluminum central electrode, the correction factor differs somewhat from the values used in both the IAEA TRS-398 code of practice and the AAPM's TG-51 protocol.

  3. Entropic effects in large-scale Monte Carlo simulations.

    PubMed

    Predescu, Cristian

    2007-07-01

    The efficiency of Monte Carlo samplers is dictated not only by energetic effects, such as large barriers, but also by entropic effects that are due to the sheer volume that is sampled. The latter effects appear in the form of an entropic mismatch or divergence between the direct and reverse trial moves. We provide lower and upper bounds for the average acceptance probability in terms of the Rényi divergence of order 1/2 . We show that the asymptotic finitude of the entropic divergence is the necessary and sufficient condition for nonvanishing acceptance probabilities in the limit of large dimension. Furthermore, we demonstrate that the upper bound is reasonably tight by showing that the exponent is asymptotically exact for systems made up of a large number of independent and identically distributed subsystems. For the last statement, we provide an alternative proof that relies on the reformulation of the acceptance probability as a large deviation problem. The reformulation also leads to a class of low-variance estimators for strongly asymmetric distributions. We show that the entropy divergence causes a decay in the average displacements with the number of dimensions n that are simultaneously updated. For systems that have a well-defined thermodynamic limit, the decay is demonstrated to be n(-1/2) for random-walk Monte Carlo and n(-1/6) for smart Monte Carlo (SMC). Numerical simulations of the Lennard-Jones 38 (LJ(38)) cluster show that SMC is virtually as efficient as the Markov chain implementation of the Gibbs sampler, which is normally utilized for Lennard-Jones clusters. An application of the entropic inequalities to the parallel tempering method demonstrates that the number of replicas increases as the square root of the heat capacity of the system. PMID:17677591

  4. Monte Carlo simulation of light propagation in the adult brain

    NASA Astrophysics Data System (ADS)

    Mudra, Regina M.; Nadler, Andreas; Keller, Emanuella; Niederer, Peter

    2004-06-01

    When near infrared spectroscopy (NIRS) is applied noninvasively to the adult head for brain monitoring, extra-cerebral bone and surface tissue exert a substantial influence on the cerebral signal. Most attempts to subtract extra-cerebral contamination involve spatially resolved spectroscopy (SRS). However, inter-individual variability of anatomy restrict the reliability of SRS. We simulated the light propagation with Monte Carlo techniques on the basis of anatomical structures determined from 3D-magnetic resonance imaging (MRI) exhibiting a voxel resolution of 0.8 x 0.8 x 0.8 mm3 for three different pairs of T1/T2 values each. The MRI data were used to define the material light absorption and dispersion coefficient for each voxel. The resulting spatial matrix was applied in the Monte Carlo Simulation to determine the light propagation in the cerebral cortex and overlaying structures. The accuracy of the Monte Carlo Simulation was furthermore increased by using a constant optical path length for the photons which was less than the median optical path length of the different materials. Based on our simulations we found a differential pathlength factor (DPF) of 6.15 which is close to with the value of 5.9 found in the literature for a distance of 4.5cm between the external sensors. Furthermore, we weighted the spatial probability distribution of the photons within the different tissues with the probabilities of the relative blood volume within the tissue. The results show that 50% of the NIRS signal is determined by the grey matter of the cerebral cortex which allows us to conclude that NIRS can produce meaningful cerebral blood flow measurements providing that the necessary corrections for extracerebral contamination are included.

  5. Coupled Monte Carlo neutronics and thermal hydraulics for power reactors

    SciTech Connect

    Bernnat, W.; Buck, M.; Mattes, M.; Zwermann, W.; Pasichnyk, I.; Velkov, K.

    2012-07-01

    The availability of high performance computing resources enables more and more the use of detailed Monte Carlo models even for full core power reactors. The detailed structure of the core can be described by lattices, modeled by so-called repeated structures e.g. in Monte Carlo codes such as MCNP5 or MCNPX. For cores with mainly uniform material compositions, fuel and moderator temperatures, there is no problem in constructing core models. However, when the material composition and the temperatures vary strongly a huge number of different material cells must be described which complicate the input and in many cases exceed code or memory limits. The second problem arises with the preparation of corresponding temperature dependent cross sections and thermal scattering laws. Only if these problems can be solved, a realistic coupling of Monte Carlo neutronics with an appropriate thermal-hydraulics model is possible. In this paper a method for the treatment of detailed material and temperature distributions in MCNP5 is described based on user-specified internal functions which assign distinct elements of the core cells to material specifications (e.g. water density) and temperatures from a thermal-hydraulics code. The core grid itself can be described with a uniform material specification. The temperature dependency of cross sections and thermal neutron scattering laws is taken into account by interpolation, requiring only a limited number of data sets generated for different temperatures. Applications will be shown for the stationary part of the Purdue PWR benchmark using ATHLET for thermal- hydraulics and for a generic Modular High Temperature reactor using THERMIX for thermal- hydraulics. (authors)

  6. Element Agglomeration Algebraic Multilevel Monte-Carlo Library

    SciTech Connect

    2015-02-19

    ElagMC is a parallel C++ library for Multilevel Monte Carlo simulations with algebraically constructed coarse spaces. ElagMC enables Multilevel variance reduction techniques in the context of general unstructured meshes by using the specialized element-based agglomeration techniques implemented in ELAG (the Element-Agglomeration Algebraic Multigrid and Upscaling Library developed by U. Villa and P. Vassilevski and currently under review for public release). The ElabMC library can support different type of deterministic problems, including mixed finite element discretizations of subsurface flow problems.

  7. Metrics for Diagnosing Undersampling in Monte Carlo Tally Estimates

    SciTech Connect

    Perfetti, Christopher M.; Rearden, Bradley T.

    2015-01-01

    This study explored the potential of using Markov chain convergence diagnostics to predict the prevalence and magnitude of biases due to undersampling in Monte Carlo eigenvalue and flux tally estimates. Five metrics were applied to two models of pressurized water reactor fuel assemblies and their potential for identifying undersampling biases was evaluated by comparing the calculated test metrics with known biases in the tallies. Three of the five undersampling metrics showed the potential to accurately predict the behavior of undersampling biases in the responses examined in this study.

  8. Monte Carlo simulation studies of backscatter factors in mammography

    SciTech Connect

    Chan, H.P.; Doi, K.

    1981-04-01

    Experimentally determined backscatter factors in mammography can contain significant systematic errors due to the energy response, dimensions, and location of the dosimeter used. In this study, the Monte Carlo method was applied to simulate photon scattering in tissue-equivalent media and to determine backscatter factors without the interference of a detector. The physical processes of measuring backscatter factors with a lithium fluoride thermoluminescent dosimeter (TLD) and an ideal tissue-equivalent detector were also simulated. Computed results were compared with the true backscatter factors and with measured values reported by other investigators. It was found that the TLD method underestimated backscatter factors in mammography by as much as 10% at high energies.

  9. Monte Carlo beam capture and charge breeding simulation

    SciTech Connect

    Kim, J.S.; Liu, C.; Edgell, D.H.; Pardo, R.

    2006-03-15

    A full six-dimensional (6D) phase space Monte Carlo beam capture charge-breeding simulation code examines the beam capture processes of singly charged ion beams injected to an electron cyclotron resonance (ECR) charge breeder from entry to exit. The code traces injected beam ions in an ECR ion source (ECRIS) plasma including Coulomb collisions, ionization, and charge exchange. The background ECRIS plasma is modeled within the current frame work of the generalized ECR ion source model. A simple sample case of an oxygen background plasma with an injected Ar +1 ion beam produces lower charge breeding efficiencies than experimentally obtained. Possible reasons for discrepancies are discussed.

  10. Studying the information content of TMDs using Monte Carlo generators

    SciTech Connect

    Avakian, H.; Matevosyan, H.; Pasquini, B.; Schweitzer, P.

    2015-02-05

    Theoretical advances in studies of the nucleon structure have been spurred by recent measurements of spin and/or azimuthal asymmetries worldwide. One of the main challenges still remaining is the extraction of the parton distribution functions, generalized to describe transverse momentum and spatial distributions of partons from these observables with no or minimal model dependence. In this topical review we present the latest developments in the field with emphasis on requirements for Monte Carlo event generators, indispensable for studies of the complex 3D nucleon structure, and discuss examples of possible applications.

  11. Active neutron multiplicity analysis and Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Krick, M. S.; Ensslin, N.; Langner, D. G.; Miller, M. C.; Siebelist, R.; Stewart, J. E.; Ceo, R. N.; May, P. K.; Collins, L. L., Jr.

    Active neutron multiplicity measurements of high-enrichment uranium metal and oxide samples have been made at Los Alamos and Y-12. The data from the measurements of standards at Los Alamos were analyzed to obtain values for neutron multiplication and source-sample coupling. These results are compared to equivalent results obtained from Monte Carlo calculations. An approximate relationship between coupling and multiplication is derived and used to correct doubles rates for multiplication and coupling. The utility of singles counting for uranium samples is also examined.

  12. Neutronic calculations for CANDU thorium systems using Monte Carlo techniques

    NASA Astrophysics Data System (ADS)

    Saldideh, M.; Shayesteh, M.; Eshghi, M.

    2014-08-01

    In this paper, we have investigated the prospects of exploiting the rich world thorium reserves using Canada Deuterium Uranium (CANDU) reactors. The analysis is performed using the Monte Carlo MCNP code in order to understand how much time the reactor is in criticality conduction. Four different fuel compositions have been selected for analysis. We have obtained the infinite multiplication factor, k∞, under full power operation of the reactor over 8 years. The neutronic flux distribution in the full core reactor has already been investigated.

  13. Element Agglomeration Algebraic Multilevel Monte-Carlo Library

    Energy Science and Technology Software Center (ESTSC)

    2015-02-19

    ElagMC is a parallel C++ library for Multilevel Monte Carlo simulations with algebraically constructed coarse spaces. ElagMC enables Multilevel variance reduction techniques in the context of general unstructured meshes by using the specialized element-based agglomeration techniques implemented in ELAG (the Element-Agglomeration Algebraic Multigrid and Upscaling Library developed by U. Villa and P. Vassilevski and currently under review for public release). The ElabMC library can support different type of deterministic problems, including mixed finite element discretizationsmore » of subsurface flow problems.« less

  14. Monte Carlo simulation of the Neutrino-4 experiment

    SciTech Connect

    Serebrov, A. P. Fomin, A. K.; Onegin, M. S.; Ivochkin, V. G.; Matrosov, L. N.

    2015-12-15

    Monte Carlo simulation of the two-section reactor antineutrino detector of the Neutrino-4 experiment is carried out. The scintillation-type detector is based on the inverse beta-decay reaction. The antineutrino is recorded by two successive signals from the positron and the neutron. The simulation of the detector sections and the active shielding is performed. As a result of the simulation, the distributions of photomultiplier signals from the positron and the neutron are obtained. The efficiency of the detector depending on the signal recording thresholds is calculated.

  15. Burnup calculation methodology in the serpent 2 Monte Carlo code

    SciTech Connect

    Leppaenen, J.; Isotalo, A.

    2012-07-01

    This paper presents two topics related to the burnup calculation capabilities in the Serpent 2 Monte Carlo code: advanced time-integration methods and improved memory management, accomplished by the use of different optimization modes. The development of the introduced methods is an important part of re-writing the Serpent source code, carried out for the purpose of extending the burnup calculation capabilities from 2D assembly-level calculations to large 3D reactor-scale problems. The progress is demonstrated by repeating a PWR test case, originally carried out in 2009 for the validation of the newly-implemented burnup calculation routines in Serpent 1. (authors)

  16. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

    NASA Astrophysics Data System (ADS)

    Al-Hamdani, Yasmine S.; Ma, Ming; Alfè, Dario; von Lilienfeld, O. Anatole; Michaelides, Angelos

    2015-05-01

    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.

  17. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

    SciTech Connect

    Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos; Alfè, Dario; Lilienfeld, O. Anatole von

    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.

  18. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.

    PubMed

    Al-Hamdani, Yasmine S; Ma, Ming; Alfè, Dario; von Lilienfeld, O Anatole; Michaelides, Angelos

    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. PMID:25978876

  19. Current status of the PSG Monte Carlo neutron transport code

    SciTech Connect

    Leppaenen, J.

    2006-07-01

    PSG is a new Monte Carlo neutron transport code, developed at the Technical Research Centre of Finland (VTT). The code is mainly intended for fuel assembly-level reactor physics calculations, such as group constant generation for deterministic reactor simulator codes. This paper presents the current status of the project and the essential capabilities of the code. Although the main application of PSG is in lattice calculations, the geometry is not restricted in two dimensions. This paper presents the validation of PSG against the experimental results of the three-dimensional MOX fuelled VENUS-2 reactor dosimetry benchmark. (authors)

  20. Positronic molecule calculations using Monte Carlo configuration interaction

    NASA Astrophysics Data System (ADS)

    Coe, Jeremy P.; Paterson, Martin J.

    2016-02-01

    We modify the Monte Carlo configuration interaction procedure to model atoms and molecules combined with a positron. We test this method with standard quantum chemistry basis sets on a number of positronic systems and compare results with the literature and full configuration interaction when appropriate. We consider positronium hydride, positronium hydroxide, lithium positride and a positron interacting with lithium, magnesium or lithium hydride. We demonstrate that we can capture much of the full configuration interaction results, but often require less than 10% of the configurations of these multireference wavefunctions. The effect of the number of frozen orbitals is also discussed.

  1. Experimental validation of plutonium ageing by Monte Carlo correlated sampling

    SciTech Connect

    Litaize, O.; Bernard, D.; Santamarina, A.

    2006-07-01

    Integral measurements of Plutonium Ageing were performed in two homogeneous MOX cores (MISTRAL2 and MISTRALS) of the French MISTRAL Programme between 1996 and year 2000. The analysis of the MISTRAL2 experiment with JEF-2.2 nuclear data library high-lightened an underestimation of {sup 241}Am capture cross section. The next experiment (MISTRALS) did not conclude in the same way. This paper present a new analysis performed with the recent JEFF-3.1 library and a Monte Carlo perturbation method (correlated sampling) available in the French TRIPOLI4 code. (authors)

  2. Improved diffusion Monte Carlo and the Brownian fan

    NASA Astrophysics Data System (ADS)

    Weare, J.; Hairer, M.

    2012-12-01

    Diffusion Monte Carlo (DMC) is a workhorse of stochastic computing. It was invented forty years ago as the central component in a Monte Carlo technique for estimating various characteristics of quantum mechanical systems. Since then it has been used in applied in a huge number of fields, often as a central component in sequential Monte Carlo techniques (e.g. the particle filter). DMC computes averages of some underlying stochastic dynamics weighted by a functional of the path of the process. The weight functional could represent the potential term in a Feynman-Kac representation of a partial differential equation (as in quantum Monte Carlo) or it could represent the likelihood of a sequence of noisy observations of the underlying system (as in particle filtering). DMC alternates between an evolution step in which a collection of samples of the underlying system are evolved for some short time interval, and a branching step in which, according to the weight functional, some samples are copied and some samples are eliminated. Unfortunately for certain choices of the weight functional DMC fails to have a meaningful limit as one decreases the evolution time interval between branching steps. We propose a modification of the standard DMC algorithm. The new algorithm has a lower variance per workload, regardless of the regime considered. In particular, it makes it feasible to use DMC in situations where the ``naive'' generalization of the standard algorithm would be impractical, due to an exponential explosion of its variance. We numerically demonstrate the effectiveness of the new algorithm on a standard rare event simulation problem (probability of an unlikely transition in a Lennard-Jones cluster), as well as a high-frequency data assimilation problem. We then provide a detailed heuristic explanation of why, in the case of rare event simulation, the new algorithm is expected to converge to a limiting process as the underlying stepsize goes to 0. This is shown

  3. AVATAR -- Automatic variance reduction in Monte Carlo calculations

    SciTech Connect

    Van Riper, K.A.; Urbatsch, T.J.; Soran, P.D.

    1997-05-01

    AVATAR{trademark} (Automatic Variance And Time of Analysis Reduction), accessed through the graphical user interface application, Justine{trademark}, is a superset of MCNP{trademark} that automatically invokes THREEDANT{trademark} for a three-dimensional deterministic adjoint calculation on a mesh independent of the Monte Carlo geometry, calculates weight windows, and runs MCNP. Computational efficiency increases by a factor of 2 to 5 for a three-detector oil well logging tool model. Human efficiency increases dramatically, since AVATAR eliminates the need for deep intuition and hours of tedious handwork.

  4. [Monte Carlo simulation of FCS in a laser gradient field].

    PubMed

    Chen, B; Meng, F; Ma, H; Ding, Y; Jin, L; Chen, D

    2001-06-01

    Fluorescence correlation spectroscopy (FCS) is a powerful tool for probing biological process inside living cells. It measures fluorescence fluctuations of small number of molecules and derive information on molecular kinetics and reactions. We have developed a Monte Carlo model to simulate Browning motion of Rayleigh particles in a laser gradient field. The simulation reveals relations between laser field strength and measured parameters from FCS, such as diffusion coefficient and number density of the particles. The simulated results agree qualitatively to the experimental results obtained using fluorescent spheres. Empirical relations from the simulation are also discussed. PMID:12947641

  5. Off-Lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

    NASA Astrophysics Data System (ADS)

    Amuasi, H. E.; Storm, C.

    2010-12-01

    We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely jointed and discrete wormlike chains. Bond movement is based on the discrete tractrix construction, which effects conformational changes that exactly preserve fixed-length constraints of all bonds. The algorithm reproduces known end-to-end distance distributions for simple, analytically tractable systems of cross-linked stiff and freely jointed polymers flawlessly, and is used to determine the effective persistence length of short bundles of semiflexible wormlike chains, cross-linked to each other. It reveals a possible regulatory mechanism in bundled networks: the effective persistence of bundles is controlled by the linker density.

  6. Asymptotic analysis of spatial discretizations in implicit Monte Carlo

    SciTech Connect

    Densmore, Jeffery D

    2008-01-01

    We perform an asymptotic analysis of spatial discretizations in Implicit Monte Carlo (IMC). We consider two asymptotic scalings: one that represents a time step that resolves the mean-free time, and one that corresponds to a fixed, optically large time step. We show that only the latter scaling results in a valid spatial discretization of the proper diffusion equation, and thus we conclude that IMC only yields accurate solutions when using optically large spatial cells if time steps are also optically large, We demonstrate the validity of our analysis with a set of numerical examples.

  7. Asymptotic analysis of spatial discretizations in implicit Monte Carlo

    SciTech Connect

    Densmore, Jeffery D

    2009-01-01

    We perform an asymptotic analysis of spatial discretizations in Implicit Monte Carlo (IMC). We consider two asymptotic scalings: one that represents a time step that resolves the mean-free time, and one that corresponds to a fixed, optically large time step. We show that only the latter scaling results in a valid spatial discretization of the proper diffusion equation, and thus we conclude that IMC only yields accurate solutions when using optically large spatial cells if time steps are also optically large. We demonstrate the validity of our analysis with a set of numerical examples.

  8. Monte Carlo approaches to the few-nucleon continuum

    SciTech Connect

    Schiavilla, R. |; Carlson, J.; Wiringa, R.B.

    1994-08-01

    Variational and Green`s Function Monte Carlo methods are reviewed as applied to the study of the few-nucleon continuum at low- and intermediate-energies. Results recently obtained for the radiative and weak capture reactions n + {sup 3}He {yields} {sup 4}He + {gamma} and p + {sup 3}He {yields} {sup 4}He + e{sup +} + {nu}{sub e}, the {sup 5}He P-wave resonances, and the inclusive and exclusive electron scattering reactions on {sup 3}H and the helium isotopes are summarized.

  9. Calibration of the Top-Quark Monte Carlo Mass

    NASA Astrophysics Data System (ADS)

    Kieseler, Jan; Lipka, Katerina; Moch, Sven-Olaf

    2016-04-01

    We present a method to establish, experimentally, the relation between the top-quark mass mtMC as implemented in Monte Carlo generators and the Lagrangian mass parameter mt in a theoretically well-defined renormalization scheme. We propose a simultaneous fit of mtMC and an observable sensitive to mt, which does not rely on any prior assumptions about the relation between mt and mtMC. The measured observable is independent of mtMC and can be used subsequently for a determination of mt. The analysis strategy is illustrated with examples for the extraction of mt from inclusive and differential cross sections for hadroproduction of top quarks.

  10. Bounded limit for the Monte Carlo point-flux-estimator

    SciTech Connect

    Grimesey, R.A.

    1981-01-01

    In a Monte Carlo random walk the kernel K(R,E) is used as an expected value estimator at every collision for the collided flux phi/sub c/ r vector,E) at the detector point. A limiting value for the kernel is derived from a diffusion approximation for the probability current at a radius R/sub 1/ from the detector point. The variance of the collided flux at the detector point is thus bounded using this asymptotic form for K(R,E). The bounded point flux estimator is derived. (WHK)

  11. Monte Carlo simulation of retinal light absorption by infants.

    PubMed

    Guo, Ya; Tan, Jinglu

    2015-02-01

    Retinal damage can occur in normal ambient lighting conditions. Infants are particularly vulnerable to retinal damage, and thousands of preterm infants sustain vision damage each year. The size of the ocular fundus affects retinal light absorption, but there is a lack of understanding of this effect for infants. In this work, retinal light absorption is simulated for different ocular fundus sizes, wavelengths, and pigment concentrations by using the Monte Carlo method. The results indicate that the neural retina light absorption per volume for infants can be two or more times that for adults. PMID:26366599

  12. Kinetic Monte Carlo investigation of tetragonal strain on Onsager matrices

    NASA Astrophysics Data System (ADS)

    Li, Zebo; Trinkle, Dallas R.

    2016-05-01

    We use three different methods to compute the derivatives of Onsager matrices with respect to strain for vacancy-mediated multicomponent diffusion from kinetic Monte Carlo simulations. We consider a finite difference method, a correlated finite difference method to reduce the relative statistical errors, and a perturbation theory approach to compute the derivatives. We investigate the statistical error behavior of the three methods for uncorrelated single vacancy diffusion in fcc Ni and for correlated vacancy-mediated diffusion of Si in Ni. While perturbation theory performs best for uncorrelated systems, the correlated finite difference method performs best for the vacancy-mediated Si diffusion in Ni, where longer trajectories are required.

  13. Monte Carlo simulation of vibrational relaxation in nitrogen

    NASA Technical Reports Server (NTRS)

    Olynick, David P.; Hassan, H. A.; Moss, James N.

    1990-01-01

    Monte Carlo simulation of nonequilibrium vibrational relaxation of (rotationless) N2 using transition probabilities form an extended SSH theory is presented. For the range of temperatures considered, 4000-8000 K, the vibrational levels were found to be reasonably close to an equilibrium distribution at an average vibrational temperature based on the vibrational energy of the gas. As a result, they do not show any statistically significant evidence of the bottleneck observed in earlier studies of N2. Based on this finding, it appears that, for the temperature range considered, dissociation commences after all vibrational levels equilibrate at the translational temperature.

  14. Application of Monte Carlo methods in tomotherapy and radiation biophysics

    NASA Astrophysics Data System (ADS)

    Hsiao, Ya-Yun

    Helical tomotherapy is an attractive treatment for cancer therapy because highly conformal dose distributions can be achieved while the on-board megavoltage CT provides simultaneous images for accurate patient positioning. The convolution/superposition (C/S) dose calculation methods typically used for Tomotherapy treatment planning may overestimate skin (superficial) doses by 3-13%. Although more accurate than C/S methods, Monte Carlo (MC) simulations are too slow for routine clinical treatment planning. However, the computational requirements of MC can be reduced by developing a source model for the parts of the accelerator that do not change from patient to patient. This source model then becomes the starting point for additional simulations of the penetration of radiation through patient. In the first section of this dissertation, a source model for a helical tomotherapy is constructed by condensing information from MC simulations into series of analytical formulas. The MC calculated percentage depth dose and beam profiles computed using the source model agree within 2% of measurements for a wide range of field sizes, which suggests that the proposed source model provides an adequate representation of the tomotherapy head for dose calculations. Monte Carlo methods are a versatile technique for simulating many physical, chemical and biological processes. In the second major of this thesis, a new methodology is developed to simulate of the induction of DNA damage by low-energy photons. First, the PENELOPE Monte Carlo radiation transport code is used to estimate the spectrum of initial electrons produced by photons. The initial spectrum of electrons are then combined with DNA damage yields for monoenergetic electrons from the fast Monte Carlo damage simulation (MCDS) developed earlier by Semenenko and Stewart (Purdue University). Single- and double-strand break yields predicted by the proposed methodology are in good agreement (1%) with the results of published

  15. Analysis of real-time networks with monte carlo methods

    NASA Astrophysics Data System (ADS)

    Mauclair, C.; Durrieu, G.

    2013-12-01

    Communication networks in embedded systems are ever more large and complex. A better understanding of the dynamics of these networks is necessary to use them at best and lower costs. Todays tools are able to compute upper bounds of end-to-end delays that a packet being sent through the network could suffer. However, in the case of asynchronous networks, those worst end-to-end delay (WEED) cases are rarely observed in practice or through simulations due to the scarce situations that lead to worst case scenarios. A novel approach based on Monte Carlo methods is suggested to study the effects of the asynchrony on the performances.

  16. 3D Monte Carlo radiation transfer modelling of photodynamic therapy

    NASA Astrophysics Data System (ADS)

    Campbell, C. Louise; Christison, Craig; Brown, C. Tom A.; Wood, Kenneth; Valentine, Ronan M.; Moseley, Harry

    2015-06-01

    The effects of ageing and skin type on Photodynamic Therapy (PDT) for different treatment methods have been theoretically investigated. A multilayered Monte Carlo Radiation Transfer model is presented where both daylight activated PDT and conventional PDT are compared. It was found that light penetrates deeper through older skin with a lighter complexion, which translates into a deeper effective treatment depth. The effect of ageing was found to be larger for darker skin types. The investigation further strengthens the usage of daylight as a potential light source for PDT where effective treatment depths of about 2 mm can be achieved.

  17. Monte Carlo simulation experiments on box-type radon dosimeter

    NASA Astrophysics Data System (ADS)

    Jamil, Khalid; Kamran, Muhammad; Illahi, Ahsan; Manzoor, Shahid

    2014-11-01

    Epidemiological studies show that inhalation of radon gas (222Rn) may be carcinogenic especially to mine workers, people living in closed indoor energy conserved environments and underground dwellers. It is, therefore, of paramount importance to measure the 222Rn concentrations (Bq/m3) in indoors environments. For this purpose, box-type passive radon dosimeters employing ion track detector like CR-39 are widely used. Fraction of the number of radon alphas emitted in the volume of the box type dosimeter resulting in latent track formation on CR-39 is the latent track registration efficiency. Latent track registration efficiency is ultimately required to evaluate the radon concentration which consequently determines the effective dose and the radiological hazards. In this research, Monte Carlo simulation experiments were carried out to study the alpha latent track registration efficiency for box type radon dosimeter as a function of dosimeter's dimensions and range of alpha particles in air. Two different self developed Monte Carlo simulation techniques were employed namely: (a) Surface ratio (SURA) method and (b) Ray hitting (RAHI) method. Monte Carlo simulation experiments revealed that there are two types of efficiencies i.e. intrinsic efficiency (ηint) and alpha hit efficiency (ηhit). The ηint depends upon only on the dimensions of the dosimeter and ηhit depends both upon dimensions of the dosimeter and range of the alpha particles. The total latent track registration efficiency is the product of both intrinsic and hit efficiencies. It has been concluded that if diagonal length of box type dosimeter is kept smaller than the range of alpha particle then hit efficiency is achieved as 100%. Nevertheless the intrinsic efficiency keeps playing its role. The Monte Carlo simulation experimental results have been found helpful to understand the intricate track registration mechanisms in the box type dosimeter. This paper explains that how radon concentration from the

  18. Communication: Variation after response in quantum Monte Carlo.

    PubMed

    Neuscamman, Eric

    2016-08-28

    We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground state ansatz to relax in the presence of an excitation. The method is variational, has a cost similar to ground state variational Monte Carlo, and admits both open and periodic boundary conditions. We present preliminary numerical results showing that, when paired with the Jastrow antisymmetric geminal power ansatz, the variation-after-response formalism delivers accuracies for valence and charge transfer single excitations on par with equation of motion coupled cluster, while surpassing coupled cluster's accuracy for excitations with significant doubly excited character. PMID:27586897

  19. Growing lattice animals and Monte-Carlo methods

    NASA Astrophysics Data System (ADS)

    Reich, G. R.; Leath, P. L.

    1980-01-01

    We consider the search problems which arise in Monte-Carlo studies involving growing lattice animals. A new periodic hashing scheme (based on a periodic cell) especially suited to these problems is presented which takes advantage both of the connected geometric structure of the animals and the traversal-oriented nature of the search. The scheme is motivated by a physical analogy and tested numerically on compact and on ramified animals. In both cases the performance is found to be more efficient than random hashing, and to a degree depending on the compactness of the animals

  20. Constrained Path Quantum Monte Carlo Method for Fermion Ground States

    NASA Astrophysics Data System (ADS)

    Zhang, Shiwei; Carlson, J.; Gubernatis, J. E.

    1995-05-01

    We propose a new quantum Monte Carlo algorithm to compute fermion ground-state properties. The ground state is projected from an initial wave function by a branching random walk in an over-complete basis space of Slater determinants. By constraining the determinants according to a trial wave function \\|ΨT>, we remove the exponential decay of signal-to-noise ratio characteristic of the sign problem. The method is variational and is exact if \\|ΨT> is exact. We report results on the two-dimensional Hubbard model up to size 16×16, for various electron fillings and interaction strengths.

  1. MONTE CARLO ADVANCES FOR THE EOLUS ASCI PROJECT

    SciTech Connect

    J. S. HENDRICK; G. W. MCKINNEY; L. J. COX

    2000-01-01

    The Eolus ASCI project includes parallel, 3-D transport simulation for various nuclear applications. The codes developed within this project provide neutral and charged particle transport, detailed interaction physics, numerous source and tally capabilities, and general geometry packages. One such code is MCNPW which is a general purpose, 3-dimensional, time-dependent, continuous-energy Monte Carlo fully-coupled N-Particle transport code. Significant advances are also being made in the areas of modern software engineering and parallel computing. These advances are described in detail.

  2. Variance reduction in Monte Carlo analysis of rarefied gas diffusion

    NASA Technical Reports Server (NTRS)

    Perlmutter, M.

    1972-01-01

    The present analysis uses the Monte Carlo method to solve the problem of rarefied diffusion between parallel walls. The diffusing molecules are evaporated or emitted from one of two parallel walls and diffused through another molecular species. The analysis treats the diffusing molecule as undergoing a Markov random walk and the local macroscopic properties are found as the expected value of the random variable, the random walk payoff. By biasing the transition probabilities and changing the collision payoffs the expected Markov walk payoff is retained but its variance is reduced so that the M. C. result has a much smaller error.

  3. PREFACE: First European Workshop on Monte Carlo Treatment Planning

    NASA Astrophysics Data System (ADS)

    Reynaert, Nick

    2007-07-01

    The "First European Workshop on Monte Carlo treatment planning", was an initiative of the European working group on Monte Carlo treatment planning (EWG-MCTP). It was organised at Ghent University (Belgium) on 22-25October 2006. The meeting was very successful and was attended by 150 participants. The impressive list of invited speakers and the scientific contributions (posters and oral presentations) have led to a very interesting program, that was well appreciated by all attendants. In addition, the presence of seven vendors of commercial MCTP software systems provided serious added value to the workshop. For each vendor, a representative has given a presentation in a dedicated session, explaining the current status of their system. It is clear that, for "traditional" radiotherapy applications (using photon or electron beams), Monte Carlo dose calculations have become the state of the art, and are being introduced into almost all commercial treatment planning systems. Invited lectures illustrated that scientific challenges are currently associated with 4D applications (e.g. respiratory motion) and the introduction of MC dose calculations in inverse planning. But it was striking that the Monte Carlo technique is also becoming very important in more novel treatment modalities such as BNCT, hadron therapy, stereotactic radiosurgery, Tomotherapy, etc. This emphasizes the continuous growing interest in MCTP. The people who attended the dosimetry session will certainly remember the high level discussion on the determination of correction factors for different ion chambers, used in small fields. The following proceedings will certainly confirm the high scientific level of the meeting. I would like to thank the members of the local organizing committee for all the hard work done before, during and after this meeting. The organisation of such an event is not a trivial task and it would not have been possible without the help of all my colleagues. I would also like to thank

  4. A Post-Monte-Carlo Sensitivity Analysis Code

    Energy Science and Technology Software Center (ESTSC)

    2000-04-04

    SATOOL (Sensitivity Analysis TOOL) is a code for sensitivity analysis, following an uncertainity analysis with Monte Carlo simulations. Sensitivity analysis identifies those input variables, whose variance contributes dominatly to the variance in the output. This analysis can be used to reduce the variance in the output variables by redefining the "sensitive" variables with greater precision, i.e. with lower variance. The code identifies a group of sensitive variables, ranks them in the order of importance andmore » also quantifies the relative importance among the sensitive variables.« less

  5. Monte Carlo simulation of a noisy quantum channel with memory.

    PubMed

    Akhalwaya, Ismail; Moodley, Mervlyn; Petruccione, Francesco

    2015-10-01

    The classical capacity of quantum channels is well understood for channels with uncorrelated noise. For the case of correlated noise, however, there are still open questions. We calculate the classical capacity of a forgetful channel constructed by Markov switching between two depolarizing channels. Techniques have previously been applied to approximate the output entropy of this channel and thus its capacity. In this paper, we use a Metropolis-Hastings Monte Carlo approach to numerically calculate the entropy. The algorithm is implemented in parallel and its performance is studied and optimized. The effects of memory on the capacity are explored and previous results are confirmed to higher precision. PMID:26565361

  6. Monte Carlo Simulations and Generation of the SPI Response

    NASA Technical Reports Server (NTRS)

    Sturner, S. J.; Shrader, C. R.; Weidenspointner, G.; Teegarden, B. J.; Attie, D.; Cordier, B.; Diehl, R.; Ferguson, C.; Jean, P.; vonKienlin, A.

    2003-01-01

    In this paper we discuss the methods developed for the production of the INTEGRAL/SPI instrument response. The response files were produced using a suite of Monte Carlo simulation software developed at NASA/GSFC based on the GEANT-3 package available from CERN. The production of the INTEGRAL/SPI instrument response also required the development of a detailed computer mass model for SPI. We discuss ow extensive investigations into methods to reduce both the computation time and storage requirements for the SPI response. We also discuss corrections to the simulated response based on our comparison of ground and infiight Calibration data with MGEANT simulations.

  7. Monte Carlo Simulations and Generation of the SPI Response

    NASA Technical Reports Server (NTRS)

    Sturner, S. J.; Shrader, C. R.; Weidenspointner, G.; Teegarden, B. J.; Attie, D.; Diehl, R.; Ferguson, C.; Jean, P.; vonKienlin, A.

    2003-01-01

    In this paper we discuss the methods developed for the production of the INTEGRAL/SPI instrument response. The response files were produced using a suite of Monte Carlo simulation software developed at NASA/GSFC based on the GEANT-3 package available from CERN. The production of the INTEGRAL/SPI instrument response also required the development of a detailed computer mass model for SPI. We discuss our extensive investigations into methods to reduce both the computation time and storage requirements for the SPI response. We also discuss corrections to the simulated response based on our comparison of ground and inflight calibration data with MGEANT simulation.

  8. Morphological evolution of growing crystals - A Monte Carlo simulation

    NASA Technical Reports Server (NTRS)

    Xiao, Rong-Fu; Alexander, J. Iwan D.; Rosenberger, Franz

    1988-01-01

    The combined effects of nutrient diffusion and surface kinetics on the crystal morphology were investigated using a Monte Carlo model to simulate the evolving morphology of a crystal growing from a two-component gaseous nutrient phase. The model combines nutrient diffusion, based on a modified diffusion-limited aggregation process, with anisotropic surface-attachment kinetics and surface diffusion. A variety of conditions, ranging from kinetic-controlled to diffusion-controlled growth, were examined. Successive transitions from compact faceted (dominant surface kinetics) to open dendritic morphologies (dominant volume diffusion) were obtained.

  9. Monte Carlo simulation of the Neutrino-4 experiment

    NASA Astrophysics Data System (ADS)

    Serebrov, A. P.; Fomin, A. K.; Onegin, M. S.; Ivochkin, V. G.; Matrosov, L. N.

    2015-12-01

    Monte Carlo simulation of the two-section reactor antineutrino detector of the Neutrino-4 experiment is carried out. The scintillation-type detector is based on the inverse beta-decay reaction. The antineutrino is recorded by two successive signals from the positron and the neutron. The simulation of the detector sections and the active shielding is performed. As a result of the simulation, the distributions of photomultiplier signals from the positron and the neutron are obtained. The efficiency of the detector depending on the signal recording thresholds is calculated.

  10. Monte Carlo studies of interpenetrating polymer network formation

    NASA Astrophysics Data System (ADS)

    Schulz, Michael; Frisch, Harry L.

    1994-12-01

    We present a lattice Monte-Carlo simulation of polymer network formation using the bond fluctuation method. We apply this procedure to simulate the formation of a class of simultaneous interpenetrating polymer networks (IPNs) which has been experimentally studied consisting of one network crosslinked with a trifunctional monomer (PCU) and another crosslinked with a tetrafunctional monomer (the free radical vinyl polymer network). The numerical simulation reveals essentially all features found experimentally for this class of IPNs. The system composition and initial morphology, at least for reactions which are relatively fast compared to the uphill diffusion process causing phase separation, is in good agreement with a mean field [random-phase approximations (RPA)] theory.

  11. Continuous-Estimator Representation for Monte Carlo Criticality Diagnostics

    SciTech Connect

    Kiedrowski, Brian C.; Brown, Forrest B.

    2012-06-18

    An alternate means of computing diagnostics for Monte Carlo criticality calculations is proposed. Overlapping spherical regions or estimators are placed covering the fissile material with a minimum center-to-center separation of the 'fission distance', which is defined herein, and a radius that is some multiple thereof. Fission neutron production is recorded based upon a weighted average of proximities to centers for all the spherical estimators. These scores are used to compute the Shannon entropy, and shown to reproduce the value, to within an additive constant, determined from a well-placed mesh by a user. The spherical estimators are also used to assess statistical coverage.

  12. Validation of Phonon Physics in the CDMS Detector Monte Carlo

    SciTech Connect

    McCarthy, K.A.; Leman, S.W.; Anderson, A.J.; Brandt, D.; Brink, P.L.; Cabrera, B.; Cherry, M.; Do Couto E Silva, E.; Cushman, P.; Doughty, T.; Figueroa-Feliciano, E.; Kim, P.; Mirabolfathi, N.; Novak, L.; Partridge, R.; Pyle, M.; Reisetter, A.; Resch, R.; Sadoulet, B.; Serfass, B.; Sundqvist, K.M.; /UC, Berkeley /Stanford U.

    2012-06-06

    The SuperCDMS collaboration is a dark matter search effort aimed at detecting the scattering of WIMP dark matter from nuclei in cryogenic germanium targets. The CDMS Detector Monte Carlo (CDMS-DMC) is a simulation tool aimed at achieving a deeper understanding of the performance of the SuperCDMS detectors and aiding the dark matter search analysis. We present results from validation of the phonon physics described in the CDMS-DMC and outline work towards utilizing it in future WIMP search analyses.

  13. Monte Carlo simulations of charge transport in heterogeneous organic semiconductors

    NASA Astrophysics Data System (ADS)

    Aung, Pyie Phyo; Khanal, Kiran; Luettmer-Strathmann, Jutta

    2015-03-01

    The efficiency of organic solar cells depends on the morphology and electronic properties of the active layer. Research teams have been experimenting with different conducting materials to achieve more efficient solar panels. In this work, we perform Monte Carlo simulations to study charge transport in heterogeneous materials. We have developed a coarse-grained lattice model of polymeric photovoltaics and use it to generate active layers with ordered and disordered regions. We determine carrier mobilities for a range of conditions to investigate the effect of the morphology on charge transport.

  14. Direct Simulation Monte Carlo: Recent Advances and Applications

    NASA Astrophysics Data System (ADS)

    Oran, E. S.; Oh, C. K.; Cybyk, B. Z.

    The principles of and procedures for implementing direct simulation Monte Carlo (DSMC) are described. Guidelines to inherent and external errors common in DSMC applications are provided. Three applications of DSMC to transitional and nonequilibrium flows are considered: rarefied atmospheric flows, growth of thin films, and microsystems. Selected new, potentially important advances in DSMC capabilities are described: Lagrangian DSMC, optimization on parallel computers, and hybrid algorithms for computations in mixed flow regimes. Finally, the limitations of current computer technology for using DSMC to compute low-speed, high-Knudsen-number flows are outlined as future challenges.

  15. Computational radiology and imaging with the MCNP Monte Carlo code

    SciTech Connect

    Estes, G.P.; Taylor, W.M.

    1995-05-01

    MCNP, a 3D coupled neutron/photon/electron Monte Carlo radiation transport code, is currently used in medical applications such as cancer radiation treatment planning, interpretation of diagnostic radiation images, and treatment beam optimization. This paper will discuss MCNP`s current uses and capabilities, as well as envisioned improvements that would further enhance MCNP role in computational medicine. It will be demonstrated that the methodology exists to simulate medical images (e.g. SPECT). Techniques will be discussed that would enable the construction of 3D computational geometry models of individual patients for use in patient-specific studies that would improve the quality of care for patients.

  16. Radiation source modeling for Monte Carlo based treatment planning systems

    NASA Astrophysics Data System (ADS)

    Garnica Garza, Hector Mauricio

    In this study, we introduce a method to determine the energy spectrum delivered by a medical accelerator. The method relies on both Monte Carlo generated data and experimental measurements, but requires far fewer measurements than current attenuation-based methods, and much less information about the construction of the linear accelerator than full Monte Carlo based estimations, making it easy to perform in a clinical environment. The basic model used in this work makes use of the quantum absorption efficiency concept, which gives the probability that a photon of energy hn will deposit energy in a detector (film-screen detector in our case). Mathematically, our model is given by: M=Y0T dYhn dhn Eavghne hndhn where M is the absorbed energy in the film-screen detector, dYhn dhn is the photon spectrum, Eavghn is the average energy deposited per interacting photon, and ehn is the quantum absorption efficiency, and Y is the total photon fluence striking the detector. ehn and Eavghn were calculated by means of Monte Carlo simulation using the code MCNPX. The method works as follows: first, the primary photon fluence exiting the target is calculated from first principles by dividing the target into thin slabs (50--100mum) and adding the bremsstrahlung contribution from each slab. The electron fluence is calculated using the Phase Space Time Evolution Model, first proposed by Cordaro et al. and further refined by Huizenga et al. Ray tracing is used to attenuate the primary photon fluence as it passes through the flattening filter on its way to the detectors. Based on a detailed study of linear accelerator head scatter and of the known weaknesses of the Schiff cross-section we propose a multiplicative, energy-dependent empirical correction factor fa,hn=exp ahn to take into account the head scatter energy fluence, where a is a free parameter that is fixed by comparing the energy deposited in a screen-film detector irradiated by the spectrum in question to the theoretical

  17. FZ2MC: A Tool for Monte Carlo Transport Code Geometry Manipulation

    SciTech Connect

    Hackel, B M; Nielsen Jr., D E; Procassini, R J

    2009-02-25

    The process of creating and validating combinatorial geometry representations of complex systems for use in Monte Carlo transport simulations can be both time consuming and error prone. To simplify this process, a tool has been developed which employs extensions of the Form-Z commercial solid modeling tool. The resultant FZ2MC (Form-Z to Monte Carlo) tool permits users to create, modify and validate Monte Carlo geometry and material composition input data. Plugin modules that export this data to an input file, as well as parse data from existing input files, have been developed for several Monte Carlo codes. The FZ2MC tool is envisioned as a 'universal' tool for the manipulation of Monte Carlo geometry and material data. To this end, collaboration on the development of plug-in modules for additional Monte Carlo codes is desired.

  18. MonteGrappa: An iterative Monte Carlo program to optimize biomolecular potentials in simplified models

    NASA Astrophysics Data System (ADS)

    Tiana, G.; Villa, F.; Zhan, Y.; Capelli, R.; Paissoni, C.; Sormanni, P.; Heard, E.; Giorgetti, L.; Meloni, R.

    2015-01-01

    Simplified models, including implicit-solvent and coarse-grained models, are useful tools to investigate the physical properties of biological macromolecules of large size, like protein complexes, large DNA/RNA strands and chromatin fibres. While advanced Monte Carlo techniques are quite efficient in sampling the conformational space of such models, the availability of realistic potentials is still a limitation to their general applicability. The recent development of a computational scheme capable of designing potentials to reproduce any kind of experimental data that can be expressed as thermal averages of conformational properties of the system has partially alleviated the problem. Here we present a program that implements the optimization of the potential with respect to the experimental data through an iterative Monte Carlo algorithm and a rescaling of the probability of the sampled conformations. The Monte Carlo sampling includes several types of moves, suitable for different kinds of system, and various sampling schemes, such as fixed-temperature, replica-exchange and adaptive simulated tempering. The conformational properties whose thermal averages are used as inputs currently include contact functions, distances and functions of distances, but can be easily extended to any function of the coordinates of the system.

  19. Quantum Monte Carlo calculations of spectroscopic overlaps in A{<=}7 nuclei

    SciTech Connect

    Brida, I.; Pieper, Steven C.; Wiringa, R. B.

    2011-08-15

    We present Green's function Monte Carlo calculations of spectroscopic overlaps for A{<=}7 nuclei. The realistic Argonne v{sub 18} two-nucleon and Illinois-7 three-nucleon interactions are used to generate the nuclear states. The overlap matrix elements are extrapolated from mixed estimates between variational Monte Carlo and Green's function Monte Carlo wave functions. The overlap functions are used to obtain spectroscopic factors and asymptotic normalization coefficients, and they can serve as an input for reaction calculations.

  20. Parallel domain decomposition methods in fluid models with Monte Carlo transport

    SciTech Connect

    Alme, H.J.; Rodrigues, G.H.; Zimmerman, G.B.

    1996-12-01

    To examine the domain decomposition code coupled Monte Carlo-finite element calculation, it is important to use a domain decomposition that is suitable for the individual models. We have developed a code that simulates a Monte Carlo calculation ( ) on a massively parallel processor. This code is used to examine the load balancing behavior of three domain decomposition ( ) for a Monte Carlo calculation. Results are presented.

  1. Automated Monte Carlo biasing for photon-generated electrons near surfaces.

    SciTech Connect

    Franke, Brian Claude; Crawford, Martin James; Kensek, Ronald Patrick

    2009-09-01

    This report describes efforts to automate the biasing of coupled electron-photon Monte Carlo particle transport calculations. The approach was based on weight-windows biasing. Weight-window settings were determined using adjoint-flux Monte Carlo calculations. A variety of algorithms were investigated for adaptivity of the Monte Carlo tallies. Tree data structures were used to investigate spatial partitioning. Functional-expansion tallies were used to investigate higher-order spatial representations.

  2. An alternative Monte Carlo approach to the thermal radiative transfer problem

    SciTech Connect

    Booth, Thomas E.

    2011-02-20

    The usual Monte Carlo approach to the thermal radiative transfer problem is to view Monte Carlo as a solution technique for the nonlinear thermal radiative transfer equations. The equations contain time derivatives which are approximated by introducing small time steps. An alternative approach avoids time steps by using Monte Carlo to directly sample the time at which the next event occurs. That is, the time is advanced on a natural event-by-event basis rather than by introducing an artificial time step.

  3. Quantum Monte Carlo calculations of {Alpha} = 8 nuclei.

    SciTech Connect

    Wiringa, R. B.; Pieper, S. C.; Carlson, J.; Pandharipande, V. R.; Physics; LANL; Univ. of Illinois

    2000-07-01

    We report quantum Monte Carlo calculations of ground and low-lying excited states for {Alpha}=8 nuclei using a realistic Hamiltonian containing the Argonne v{sub 18} two-nucleon and Urbana IX three-nucleon potentials. The calculations begin with correlated eight-body wave functions that have a filled {alpha}-like core and four p-shell nucleons LS coupled to the appropriate (J{sup {pi}},T) quantum numbers for the state of interest. After optimization, these variational wave functions are used as input to a Green's function Monte Carlo calculation made with a new constrained path algorithm. We find that the Hamiltonian produces a {sup 8}Be ground state that is within 2 MeV of the experimental resonance, but the other eight-body energies are progressively worse as the neutron-proton asymmetry increases. The {sup 8}Li ground state is stable against breakup into subclusters, but the {sup 8}He ground state is not. The excited state spectra are in fair agreement with experiment, with both the single-particle behavior of {sup 8}He and {sup 8}Li and the collective rotational behavior of {sup 8}Be being reproduced. We also examine energy differences in the T=1,2 isomultiplets and isospin-mixing matrix elements in the excited states of {sup 8}Be. Finally, we present densities, momentum distributions, and studies of the intrinsic shapes of these nuclei, with {sup 8}Be exhibiting a definite 2{alpha} cluster structure.

  4. Russian roulette efficiency in Monte Carlo resonant absorption calculations

    PubMed

    Ghassoun; Jehouani

    2000-10-01

    The resonant absorption calculation in media containing heavy resonant nuclei is one of the most difficult problems treated in reactor physics. Deterministic techniques need many approximations to solve this kind of problem. On the other hand, the Monte Carlo method is a reliable mathematical tool for evaluating the neutron resonance escape probability. But it suffers from large statistical deviations of results and long computation times. In order to overcome this problem, we have used the Splitting and Russian Roulette technique coupled separately to the survival biasing and to the importance sampling for the energy parameter. These techniques have been used to calculate the neutron resonance absorption in infinite homogenous media containing hydrogen and uranium characterized by the dilution (ratio of the concentrations of hydrogen to uranium). The punctual neutron source energy is taken at Es = 2 MeV and Es = 676.45 eV, whereas the energy cut-off is fixed at Ec = 2.768 eV. The results show a large reduction of computation time and statistical deviation, without altering the mean resonance escape probability compared to the usual analog simulation. The Splitting and Russian Roulette coupled to the survival biasing method is found to be the best methods for studying the neutron resonant absorption, particularly for high energies. A comparison is done between the Monte Carlo and deterministic methods based on the numerical solution of the neutron slowing down equations by the iterative method results for several dilutions. PMID:11003535

  5. Spatial distribution of reflected gamma rays by Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Jehouani, A.; Merzouki, A.; Boutadghart, F.; Ghassoun, J.

    2007-10-01

    In nuclear facilities, the reflection of gamma rays of the walls and metals constitutes an unknown origin of radiation. These reflected gamma rays must be estimated and determined. This study concerns reflected gamma rays on metal slabs. We evaluated the spatial distribution of the reflected gamma rays spectra by using the Monte Carlo method. An appropriate estimator for the double differential albedo is used to determine the energy spectra and the angular distribution of reflected gamma rays by slabs of iron and aluminium. We took into the account the principal interactions of gamma rays with matter: photoelectric, coherent scattering (Rayleigh), incoherent scattering (Compton) and pair creation. The Klein-Nishina differential cross section was used to select direction and energy of scattered photons after each Compton scattering. The obtained spectra show peaks at 0.511∗ MeV for higher source energy. The Results are in good agreement with those obtained by the TRIPOLI code [J.C. Nimal et al., TRIPOLI02: Programme de Monte Carlo Polycinśetique à Trois dimensions, CEA Rapport, Commissariat à l'Energie Atomique. [1

  6. Monte Carlo Simulation of Sudden Death Bearing Testing

    NASA Technical Reports Server (NTRS)

    Vlcek, Brian L.; Hendricks, Robert C.; Zaretsky, Erwin V.

    2003-01-01

    Monte Carlo simulations combined with sudden death testing were used to compare resultant bearing lives to the calculated hearing life and the cumulative test time and calendar time relative to sequential and censored sequential testing. A total of 30 960 virtual 50-mm bore deep-groove ball bearings were evaluated in 33 different sudden death test configurations comprising 36, 72, and 144 bearings each. Variations in both life and Weibull slope were a function of the number of bearings failed independent of the test method used and not the total number of bearings tested. Variation in L10 life as a function of number of bearings failed were similar to variations in lift obtained from sequentially failed real bearings and from Monte Carlo (virtual) testing of entire populations. Reductions up to 40 percent in bearing test time and calendar time can be achieved by testing to failure or the L(sub 50) life and terminating all testing when the last of the predetermined bearing failures has occurred. Sudden death testing is not a more efficient method to reduce bearing test time or calendar time when compared to censored sequential testing.

  7. Monte Carlo simulation of quantum Zeno effect in the brain

    NASA Astrophysics Data System (ADS)

    Georgiev, Danko

    2015-12-01

    Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved a theorem according to which local projections cannot decrease the von Neumann entropy of the unconditional brain density matrix. The latter theorem establishes that Stapp's model is physically implausible but leaves a door open for future development of quantum mind theories provided the brain has a decoherence-free subspace.

  8. CT based 3D Monte Carlo radiation therapy treatment planning.

    PubMed

    Wallace, S; Allen, B J

    1998-06-01

    This paper outlines the "voxel reconstruction" technique used to model the macroscopic human anatomy of the cranial, abdominal and cervical regions directly from CT scans. Tissue composition, density, and radiation transport characteristics were assigned to each individual volume element (voxel) automatically depending on its greyscale number and physical location. Both external beam and brachytherapy treatment techniques were simulated using the Monte Carlo radiation transport code MCNP (Monte Carlo N-Particle) version 3A. To obtain a high resolution dose calculation, yet not overly extend computational times, variable voxel sizes have been introduced. In regions of interest where high attention to anatomical detail and dose calculation was required, the voxel dimensions were reduced to a few millimetres. In less important regions that only influence the region of interest via scattered radiation, the voxel dimensions were increased to the scale of centimetres. With the use of relatively old (1991) supercomputing hardware, dose calculations were performed in under 10 hours to a standard deviation of 5% in each voxel with a resolution of a few millimetres--current hardware should substantially improve these figures. It is envisaged that with coupled photon/electron transport incorporated into MCNP version 4A and 4B, conventional photon and electron treatment planning will be undertaken using this technique, in addition to neutron and associated photon dosimetry presented here. PMID:9745789

  9. Monte Carlo study of Siemens PRIMUS photoneutron production

    NASA Astrophysics Data System (ADS)

    Pena, J.; Franco, L.; Gómez, F.; Iglesias, A.; Pardo, J.; Pombar, M.

    2005-12-01

    Neutron production in radiotherapy facilities has been studied from the early days of modern linacs. Detailed studies are now possible using photoneutron capabilities of general-purpose Monte Carlo codes at energies of interest in medical physics. The present work studies the effects of modelling different accelerator head and room geometries on the neutron fluence and spectra predicted via Monte Carlo. The results from the simulation of a 15 MV Siemens PRIMUS linac show an 80% increase in the fluence scored at the isocentre when, besides modelling the components neccessary for electron/photon simulations, other massive accelerator head components are included. Neutron fluence dependence on inner treatment room volume is analysed showing that thermal neutrons have a 'gaseous' behaviour and then a 1/V dependence. Neutron fluence maps for three energy ranges, fast (E > 0.1 MeV), epithermal (1 eV < E < 0.1 MeV) and thermal (E < 1 eV), are also presented and the influence of the head components on them is discussed.

  10. Utilizing Monte Carlo Simulations to Optimize Institutional Empiric Antipseudomonal Therapy

    PubMed Central

    Tennant, Sarah J.; Burgess, Donna R.; Rybak, Jeffrey M.; Martin, Craig A.; Burgess, David S.

    2015-01-01

    Pseudomonas aeruginosa is a common pathogen implicated in nosocomial infections with increasing resistance to a limited arsenal of antibiotics. Monte Carlo simulation provides antimicrobial stewardship teams with an additional tool to guide empiric therapy. We modeled empiric therapies with antipseudomonal β-lactam antibiotic regimens to determine which were most likely to achieve probability of target attainment (PTA) of ≥90%. Microbiological data for P. aeruginosa was reviewed for 2012. Antibiotics modeled for intermittent and prolonged infusion were aztreonam, cefepime, meropenem, and piperacillin/tazobactam. Using minimum inhibitory concentrations (MICs) from institution-specific isolates, and pharmacokinetic and pharmacodynamic parameters from previously published studies, a 10,000-subject Monte Carlo simulation was performed for each regimen to determine PTA. MICs from 272 isolates were included in this analysis. No intermittent infusion regimens achieved PTA ≥90%. Prolonged infusions of cefepime 2000 mg Q8 h, meropenem 1000 mg Q8 h, and meropenem 2000 mg Q8 h demonstrated PTA of 93%, 92%, and 100%, respectively. Prolonged infusions of piperacillin/tazobactam 4.5 g Q6 h and aztreonam 2 g Q8 h failed to achieved PTA ≥90% but demonstrated PTA of 81% and 73%, respectively. Standard doses of β-lactam antibiotics as intermittent infusion did not achieve 90% PTA against P. aeruginosa isolated at our institution; however, some prolonged infusions were able to achieve these targets. PMID:27025644

  11. Infinite variance in fermion quantum Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Shi, Hao; Zhang, Shiwei

    2016-03-01

    For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, and lattice quantum chromodynamics calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied on to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple subareas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calculation unreliable or meaningless. We discuss how to identify the infinite variance problem. An approach is then proposed to solve the problem. The solution does not require major modifications to standard algorithms, adding a "bridge link" to the imaginary-time path integral. The general idea is applicable to a variety of situations where the infinite variance problem may be present. Illustrative results are presented for the ground state of the Hubbard model at half-filling.

  12. Kinetic Monte Carlo with fields: diffusion in heterogeneous systems

    NASA Astrophysics Data System (ADS)

    Caro, Jose Alfredo

    2011-03-01

    It is commonly perceived that to achieve breakthrough scientific discoveries in the 21st century an integration of world leading experimental capabilities with theory, computational modeling and high performance computer simulations is necessary. Lying between the atomic and the macro scales, the meso scale is crucial for advancing materials research. Deterministic methods result computationally too heavy to cover length and time scales relevant for this scale. Therefore, stochastic approaches are one of the options of choice. In this talk I will describe recent progress in efficient parallelization schemes for Metropolis and kinetic Monte Carlo [1-2], and the combination of these ideas into a new hybrid Molecular Dynamics-kinetic Monte Carlo algorithm developed to study the basic mechanisms taking place in diffusion in concentrated alloys under the action of chemical and stress fields, incorporating in this way the actual driving force emerging from chemical potential gradients. Applications are shown on precipitation and segregation in nanostructured materials. Work in collaboration with E. Martinez, LANL, and with B. Sadigh, P. Erhart and A. Stukowsky, LLNL. Supported by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the U.S. Department of Energy (Award # 2008LANL1026) at Los Alamos National Laboratory

  13. Monte Carlo simulation of correction factors for IAEA TLD holders.

    PubMed

    Hultqvist, Martha; Fernández-Varea, José M; Izewska, Joanna

    2010-03-21

    The IAEA standard thermoluminescent dosimeter (TLD) holder has been developed for the IAEA/WHO TLD postal dose program for audits of high-energy photon beams, and it is also employed by the ESTRO-QUALity assurance network (EQUAL) and several national TLD audit networks. Factors correcting for the influence of the holder on the TL signal under reference conditions have been calculated in the present work from Monte Carlo simulations with the PENELOPE code for (60)Co gamma-rays and 4, 6, 10, 15, 18 and 25 MV photon beams. The simulation results are around 0.2% smaller than measured factors reported in the literature, but well within the combined standard uncertainties. The present study supports the use of the experimentally obtained holder correction factors in the determination of the absorbed dose to water from the TL readings; the factors calculated by means of Monte Carlo simulations may be adopted for the cases where there are no measured data. PMID:20197601

  14. Monte Carlo track structure for radiation biology and space applications

    NASA Technical Reports Server (NTRS)

    Nikjoo, H.; Uehara, S.; Khvostunov, I. G.; Cucinotta, F. A.; Wilson, W. E.; Goodhead, D. T.

    2001-01-01

    Over the past two decades event by event Monte Carlo track structure codes have increasingly been used for biophysical modelling and radiotherapy. Advent of these codes has helped to shed light on many aspects of microdosimetry and mechanism of damage by ionising radiation in the cell. These codes have continuously been modified to include new improved cross sections and computational techniques. This paper provides a summary of input data for ionizations, excitations and elastic scattering cross sections for event by event Monte Carlo track structure simulations for electrons and ions in the form of parametric equations, which makes it easy to reproduce the data. Stopping power and radial distribution of dose are presented for ions and compared with experimental data. A model is described for simulation of full slowing down of proton tracks in water in the range 1 keV to 1 MeV. Modelling and calculations are presented for the response of a TEPC proportional counter irradiated with 5 MeV alpha-particles. Distributions are presented for the wall and wall-less counters. Data shows contribution of indirect effects to the lineal energy distribution for the wall counters responses even at such a low ion energy.

  15. Condensed history Monte Carlo methods for photon transport problems

    PubMed Central

    Bhan, Katherine; Spanier, Jerome

    2007-01-01

    We study methods for accelerating Monte Carlo simulations that retain most of the accuracy of conventional Monte Carlo algorithms. These methods – called Condensed History (CH) methods – have been very successfully used to model the transport of ionizing radiation in turbid systems. Our primary objective is to determine whether or not such methods might apply equally well to the transport of photons in biological tissue. In an attempt to unify the derivations, we invoke results obtained first by Lewis, Goudsmit and Saunderson and later improved by Larsen and Tolar. We outline how two of the most promising of the CH models – one based on satisfying certain similarity relations and the second making use of a scattering phase function that permits only discrete directional changes – can be developed using these approaches. The main idea is to exploit the connection between the space-angle moments of the radiance and the angular moments of the scattering phase function. We compare the results obtained when the two CH models studied are used to simulate an idealized tissue transport problem. The numerical results support our findings based on the theoretical derivations and suggest that CH models should play a useful role in modeling light-tissue interactions. PMID:18548128

  16. A multi-scale Monte Carlo method for electrolytes

    NASA Astrophysics Data System (ADS)

    Liang, Yihao; Xu, Zhenli; Xing, Xiangjun

    2015-08-01

    Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBCs). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of which are unphysical from the view point of real systems. To cure these problems, we introduce a multi-scale Monte Carlo (MC) method, where ions inside a spherical cavity are simulated explicitly, while ions outside are treated implicitly using a continuum theory. Using the method of Debye charging, we explicitly derive the effective interactions between ions inside the cavity, arising due to the fluctuations of ions outside. We find that these effective interactions consist of two types: (1) a constant cavity potential due to the asymmetry of the electrolyte, and (2) a reaction potential that depends on the positions of all ions inside. Combining the grand canonical Monte Carlo (GCMC) with a recently developed fast algorithm based on image charge method, we perform a multi-scale MC simulation of symmetric electrolytes, and compare it with other simulation methods, including PBC + GCMC method, as well as large scale MC simulation. We demonstrate that our multi-scale MC method is capable of capturing the correct physics of a large system using a small scale simulation.

  17. Monte Carlo simulation of zinc protoporphyrin fluorescence in the retina

    NASA Astrophysics Data System (ADS)

    Chen, Xiaoyan; Lane, Stephen

    2010-02-01

    We have used Monte Carlo simulation of autofluorescence in the retina to determine that noninvasive detection of nutritional iron deficiency is possible. Nutritional iron deficiency (which leads to iron deficiency anemia) affects more than 2 billion people worldwide, and there is an urgent need for a simple, noninvasive diagnostic test. Zinc protoporphyrin (ZPP) is a fluorescent compound that accumulates in red blood cells and is used as a biomarker for nutritional iron deficiency. We developed a computational model of the eye, using parameters that were identified either by literature search, or by direct experimental measurement to test the possibility of detecting ZPP non-invasively in retina. By incorporating fluorescence into Steven Jacques' original code for multi-layered tissue, we performed Monte Carlo simulation of fluorescence in the retina and determined that if the beam is not focused on a blood vessel in a neural retina layer or if part of light is hitting the vessel, ZPP fluorescence will be 10-200 times higher than background lipofuscin fluorescence coming from the retinal pigment epithelium (RPE) layer directly below. In addition we found that if the light can be focused entirely onto a blood vessel in the neural retina layer, the fluorescence signal comes only from ZPP. The fluorescence from layers below in this second situation does not contribute to the signal. Therefore, the possibility that a device could potentially be built and detect ZPP fluorescence in retina looks very promising.

  18. The ATLAS Fast Monte Carlo Production Chain Project

    NASA Astrophysics Data System (ADS)

    Jansky, Roland

    2015-12-01

    During the last years ATLAS has successfully deployed a new integrated simulation framework (ISF) which allows a flexible mixture of full and fast detector simulation techniques within the processing of one event. The thereby achieved possible speed-up in detector simulation of up to a factor 100 makes subsequent digitization and reconstruction the dominant contributions to the Monte Carlo (MC) production CPU cost. The slowest components of both digitization and reconstruction are inside the Inner Detector due to the complex signal modeling needed in the emulation of the detector readout and in reconstruction due to the combinatorial nature of the problem to solve, respectively. Alternative fast approaches have been developed for these components: for the silicon based detectors a simpler geometrical clustering approach has been deployed replacing the charge drift emulation in the standard digitization modules, which achieves a very high accuracy in describing the standard output. For the Inner Detector track reconstruction, a Monte Carlo generator information based trajectory building has been deployed with the aim of bypassing the CPU intensive pattern recognition. Together with the ISF all components have been integrated into a new fast MC production chain, aiming to produce fast MC simulated data with sufficient agreement with fully simulated and reconstructed data at a processing time of seconds per event, compared to several minutes for full simulation.

  19. Improved criticality convergence via a modified Monte Carlo iteration method

    SciTech Connect

    Booth, Thomas E; Gubernatis, James E

    2009-01-01

    Nuclear criticality calculations with Monte Carlo codes are normally done using a power iteration method to obtain the dominant eigenfunction and eigenvalue. In the last few years it has been shown that the power iteration method can be modified to obtain the first two eigenfunctions. This modified power iteration method directly subtracts out the second eigenfunction and thus only powers out the third and higher eigenfunctions. The result is a convergence rate to the dominant eigenfunction being |k{sub 3}|/k{sub 1} instead of |k{sub 2}|/k{sub 1}. One difficulty is that the second eigenfunction contains particles of both positive and negative weights that must sum somehow to maintain the second eigenfunction. Summing negative and positive weights can be done using point detector mechanics, but this sometimes can be quite slow. We show that an approximate cancellation scheme is sufficient to accelerate the convergence to the dominant eigenfunction. A second difficulty is that for some problems the Monte Carlo implementation of the modified power method has some stability problems. We also show that a simple method deals with this in an effective, but ad hoc manner.

  20. High-Fidelity Coupled Monte-Carlo/Thermal-Hydraulics Calculations

    NASA Astrophysics Data System (ADS)

    Ivanov, Aleksandar; Sanchez, Victor; Ivanov, Kostadin

    2014-06-01

    Monte Carlo methods have been used as reference reactor physics calculation tools worldwide. The advance in computer technology allows the calculation of detailed flux distributions in both space and energy. In most of the cases however, those calculations are done under the assumption of homogeneous material density and temperature distributions. The aim of this work is to develop a consistent methodology for providing realistic three-dimensional thermal-hydraulic distributions by coupling the in-house developed sub-channel code SUBCHANFLOW with the standard Monte-Carlo transport code MCNP. In addition to the innovative technique of on-the fly material definition, a flux-based weight-window technique has been introduced to improve both the magnitude and the distribution of the relative errors. Finally, a coupled code system for the simulation of steady-state reactor physics problems has been developed. Besides the problem of effective feedback data interchange between the codes, the treatment of temperature dependence of the continuous energy nuclear data has been investigated.

  1. Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo

    SciTech Connect

    Wirth, B.D.; Caturla, M.J.; Diaz de la Rubia, T.

    2000-10-10

    Recent years have witnessed tremendous advances in the realistic multiscale simulation of complex physical phenomena, such as irradiation and aging effects of materials, made possible by the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials and the vast improvements in computational power and parallel computing. As a result, computational materials science is emerging as an important complement to theory and experiment to provide fundamental materials science insight. This article describes the atomistic modeling techniques of molecular dynamics (MD) and kinetic Monte Carlo (KMC), and an example of their application to radiation damage production and accumulation in metals. It is important to note at the outset that the primary objective of atomistic computer simulation should be obtaining physical insight into atomic-level processes. Classical molecular dynamics is a powerful method for obtaining insight about the dynamics of physical processes that occur on relatively short time scales. Current computational capability allows treatment of atomic systems containing as many as 10{sup 9} atoms for times on the order of 100 ns (10{sup -7}s). The main limitation of classical MD simulation is the relatively short times accessible. Kinetic Monte Carlo provides the ability to reach macroscopic times by modeling diffusional processes and time-scales rather than individual atomic vibrations. Coupling MD and KMC has developed into a powerful, multiscale tool for the simulation of radiation damage in metals.

  2. Application of Monte Carlo Methods in Molecular Targeted Radionuclide Therapy

    SciTech Connect

    Hartmann Siantar, C; Descalle, M-A; DeNardo, G L; Nigg, D W

    2002-02-19

    Targeted radionuclide therapy promises to expand the role of radiation beyond the treatment of localized tumors. This novel form of therapy targets metastatic cancers by combining radioactive isotopes with tumor-seeking molecules such as monoclonal antibodies and custom-designed synthetic agents. Ultimately, like conventional radiotherapy, the effectiveness of targeted radionuclide therapy is limited by the maximum dose that can be given to a critical, normal tissue, such as bone marrow, kidneys, and lungs. Because radionuclide therapy relies on biological delivery of radiation, its optimization and characterization are necessarily different than for conventional radiation therapy. We have initiated the development of a new, Monte Carlo transport-based treatment planning system for molecular targeted radiation therapy as part of the MINERVA treatment planning system. This system calculates patient-specific radiation dose estimates using a set of computed tomography scans to describe the 3D patient anatomy, combined with 2D (planar image) and 3D (SPECT, or single photon emission computed tomography) to describe the time-dependent radiation source. The accuracy of such a dose calculation is limited primarily by the accuracy of the initial radiation source distribution, overlaid on the patient's anatomy. This presentation provides an overview of MINERVA functionality for molecular targeted radiation therapy, and describes early validation and implementation results of Monte Carlo simulations.

  3. Stochastic Kinetic Monte Carlo algorithms for long-range Hamiltonians

    SciTech Connect

    Mason, D R; Rudd, R E; Sutton, A P

    2003-10-13

    We present a higher order kinetic Monte Carlo methodology suitable to model the evolution of systems in which the transition rates are non- trivial to calculate or in which Monte Carlo moves are likely to be non- productive flicker events. The second order residence time algorithm first introduced by Athenes et al.[1] is rederived from the n-fold way algorithm of Bortz et al.[2] as a fully stochastic algorithm. The second order algorithm can be dynamically called when necessary to eliminate unproductive flickering between a metastable state and its neighbors. An algorithm combining elements of the first order and second order methods is shown to be more efficient, in terms of the number of rate calculations, than the first order or second order methods alone while remaining statistically identical. This efficiency is of prime importance when dealing with computationally expensive rate functions such as those arising from long- range Hamiltonians. Our algorithm has been developed for use when considering simulations of vacancy diffusion under the influence of elastic stress fields. We demonstrate the improved efficiency of the method over that of the n-fold way in simulations of vacancy diffusion in alloys. Our algorithm is seen to be an order of magnitude more efficient than the n-fold way in these simulations. We show that when magnesium is added to an Al-2at.%Cu alloy, this has the effect of trapping vacancies. When trapping occurs, we see that our algorithm performs thousands of events for each rate calculation performed.

  4. A pure-sampling quantum Monte Carlo algorithm

    SciTech Connect

    Ospadov, Egor; Rothstein, Stuart M.

    2015-01-14

    The objective of pure-sampling quantum Monte Carlo is to calculate physical properties that are independent of the importance sampling function being employed in the calculation, save for the mismatch of its nodal hypersurface with that of the exact wave function. To achieve this objective, we report a pure-sampling algorithm that combines features of forward walking methods of pure-sampling and reptation quantum Monte Carlo (RQMC). The new algorithm accurately samples properties from the mixed and pure distributions simultaneously in runs performed at a single set of time-steps, over which extrapolation to zero time-step is performed. In a detailed comparison, we found RQMC to be less efficient. It requires different sets of time-steps to accurately determine the energy and other properties, such as the dipole moment. We implement our algorithm by systematically increasing an algorithmic parameter until the properties converge to statistically equivalent values. As a proof in principle, we calculated the fixed-node energy, static α polarizability, and other one-electron expectation values for the ground-states of LiH and water molecules. These quantities are free from importance sampling bias, population control bias, time-step bias, extrapolation-model bias, and the finite-field approximation. We found excellent agreement with the accepted values for the energy and a variety of other properties for those systems.

  5. Monte Carlo simulation of classical spin models with chaotic billiards

    NASA Astrophysics Data System (ADS)

    Suzuki, Hideyuki

    2013-11-01

    It has recently been shown that the computing abilities of Boltzmann machines, or Ising spin-glass models, can be implemented by chaotic billiard dynamics without any use of random numbers. In this paper, we further numerically investigate the capabilities of the chaotic billiard dynamics as a deterministic alternative to random Monte Carlo methods by applying it to classical spin models in statistical physics. First, we verify that the billiard dynamics can yield samples that converge to the true distribution of the Ising model on a small lattice, and we show that it appears to have the same convergence rate as random Monte Carlo sampling. Second, we apply the billiard dynamics to finite-size scaling analysis of the critical behavior of the Ising model and show that the phase-transition point and the critical exponents are correctly obtained. Third, we extend the billiard dynamics to spins that take more than two states and show that it can be applied successfully to the Potts model. We also discuss the possibility of extensions to continuous-valued models such as the XY model.

  6. Photon beam characterization and modelling for Monte Carlo treatment planning

    NASA Astrophysics Data System (ADS)

    Deng, Jun; Jiang, Steve B.; Kapur, Ajay; Li, Jinsheng; Pawlicki, Todd; Ma, C.-M.

    2000-02-01

    Photon beams of 4, 6 and 15 MV from Varian Clinac 2100C and 2300C/D accelerators were simulated using the EGS4/BEAM code system. The accelerators were modelled as a combination of component modules (CMs) consisting of a target, primary collimator, exit window, flattening filter, monitor chamber, secondary collimator, ring collimator, photon jaws and protection window. A full phase space file was scored directly above the upper photon jaws and analysed using beam data processing software, BEAMDP, to derive the beam characteristics, such as planar fluence, angular distribution, energy spectrum and the fractional contributions of each individual CM. A multiple-source model has been further developed to reconstruct the original phase space. Separate sources were created with accurate source intensity, energy, fluence and angular distributions for the target, primary collimator and flattening filter. Good agreement (within 2%) between the Monte Carlo calculations with the source model and those with the original phase space was achieved in the dose distributions for field sizes of 4 cm × 4 cm to 40 cm × 40 cm at source surface distances (SSDs) of 80-120 cm. The dose distributions in lung and bone heterogeneous phantoms have also been found to be in good agreement (within 2%) for 4, 6 and 15 MV photon beams for various field sizes between the Monte Carlo calculations with the source model and those with the original phase space.

  7. Path integral Monte Carlo on a lattice. II. Bound states.

    PubMed

    O'Callaghan, Mark; Miller, Bruce N

    2016-07-01

    The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and the atoms are restricted to sites on a one-dimensional lattice. A path integral formalism developed within the context of the canonical ensemble is utilized, where the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp in the context of a square well potential, forcing the qp to occupy bound states. We consider a one-dimensional square well potential where all atoms on the lattice are occupied with one atom with an on-site potential except for a contiguous set of sites of various lengths centered at the middle of the lattice. Comparison of the potential energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the numerical calculations. PMID:27575090

  8. Fast evaluation of multideterminant wavefunctions in quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Morales, Miguel A.; Clark, Bryan K.; McMinis, Jeremy; Kim, Jeongnim; Scuseria, Gustavo

    2011-03-01

    Quantum Monte Carlo (QMC) methods such as variational and diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multislater- Jastrow wave function which consists of a Jastrow function multiplied by the sum of slater determinants. In this talk we describe a method for working with these wave functions in QMC codes that is easy to implement, efficient, and easily parallelized. The algorithm computes the multi determinant ratios of a series of particle hole excitations in time O(n 2) + O(n s n)+O(n e) where n, n s and n e are the number of particles, single particle excitations, and total number of excitations, respectively. This is accomplished by producing a (relatively) compact table that contains all the information required to read off the excitation ratios. In addition we describe how to compute the gradients and laplacians of these multi determinant terms. This work was performed under the auspices of: the US DOE by LLNL under Contract DE-AC52-07NA27344, the US DOE under Contract DOE-DE-FG05-08OR23336 and by NSF under No.0904572.

  9. Quantum Monte Carlo Simulations of Correlated-Electron Models

    NASA Astrophysics Data System (ADS)

    Zhang, Shiwei

    1996-05-01

    We briefly review quantum Monte Carlo simulation methods for strongly correlated fermion systems and the well-known ``sign'' problem that plagues these methods. We then discuss recent efforts to overcome the problem in the context of simulations of lattice models of electron correlations. In particular, we describe a new algorithm^1, called the constrained path Monte Carlo (CPMC), for studying ground-state (T=0K) properties. It has the form of a random walk in a space of mean-field solutions (Slater determinants); the exponential decay of ``sign'' or signal-to-noise ratio is eliminated by constraining the paths of the random walk according to a known trial wave function. Applications of this algorithm to the Hubbard model have enabled accurate and systematic studies of correlation functions, including s- and d-wave pairings, and hence the long-standing problem of the model's relevance to superconductivity. The method is directly applicable to a variety of other models important to understand high-Tc superconductors and heavy-fermion compounds. In addition, it is expected to be useful to simulations of nuclei, atoms, molecules, and solids. We also comment on possible extensions of the algorithm to finite-temperature calculations. Work supported in part by the Department of Energy's High Performance Computing and Communication Program at Los Alamos National Laboratory, and at OSU by DOE-Basic Energy Sciences, Division of Materials Sciences. ^1 Shiwei Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. Lett. 74, 3652 (1995).

  10. Monte Carlo Simulation of Massive Absorbers for Cryogenic Calorimeters

    SciTech Connect

    Brandt, D.; Asai, M.; Brink, P.L.; Cabrera, B.; Silva, E.do Couto e; Kelsey, M.; Leman, S.W.; McArthy, K.; Resch, R.; Wright, D.; Figueroa-Feliciano, E.; /MIT

    2012-06-12

    There is a growing interest in cryogenic calorimeters with macroscopic absorbers for applications such as dark matter direct detection and rare event search experiments. The physics of energy transport in calorimeters with absorber masses exceeding several grams is made complex by the anisotropic nature of the absorber crystals as well as the changing mean free paths as phonons decay to progressively lower energies. We present a Monte Carlo model capable of simulating anisotropic phonon transport in cryogenic crystals. We have initiated the validation process and discuss the level of agreement between our simulation and experimental results reported in the literature, focusing on heat pulse propagation in germanium. The simulation framework is implemented using Geant4, a toolkit originally developed for high-energy physics Monte Carlo simulations. Geant4 has also been used for nuclear and accelerator physics, and applications in medical and space sciences. We believe that our current work may open up new avenues for applications in material science and condensed matter physics.

  11. Monte Carlo algorithm for simulating fermions on Lefschetz thimbles

    NASA Astrophysics Data System (ADS)

    Alexandru, Andrei; Başar, Gökçe; Bedaque, Paulo

    2016-01-01

    A possible solution of the notorious sign problem preventing direct Monte Carlo calculations for systems with nonzero chemical potential is to deform the integration region in the complex plane to a Lefschetz thimble. We investigate this approach for a simple fermionic model. We introduce an easy to implement Monte Carlo algorithm to sample the dominant thimble. Our algorithm relies only on the integration of the gradient flow in the numerically stable direction, which gives it a distinct advantage over the other proposed algorithms. We demonstrate the stability and efficiency of the algorithm by applying it to an exactly solvable fermionic model and compare our results with the analytical ones. We report a very good agreement for a certain region in the parameter space where the dominant contribution comes from a single thimble, including a region where standard methods suffer from a severe sign problem. However, we find that there are also regions in the parameter space where the contribution from multiple thimbles is important, even in the continuum limit.

  12. Dynamical Monte Carlo methods for plasma-surface reactions

    NASA Astrophysics Data System (ADS)

    Guerra, Vasco; Marinov, Daniil

    2016-08-01

    Different dynamical Monte Carlo algorithms to investigate molecule formation on surfaces are developed, evaluated and compared with the deterministic approach based on reaction-rate equations. These include a null event algorithm, the n-fold way/BKL algorithm and an ‘hybrid’ variant of the latter. NO2 formation by NO oxidation on Pyrex and O recombination on silica with the formation of O2 are taken as case studies. The influence of the grid size on the CPU calculation time and the accuracy of the results is analysed. The role of Langmuir–Hinsehlwood recombination involving two physisorbed atoms and the effect of back diffusion and its inclusion in a deterministic formulation are investigated and discussed. It is shown that dynamical Monte Carlo schemes are flexible, simple to implement, describe easily elementary processes that are not straightforward to include in deterministic simulations, can run very efficiently if appropriately chosen and give highly reliable results. Moreover, the present approach provides a relatively simple procedure to describe fully coupled surface and gas phase chemistries.

  13. Energy Modulated Photon Radiotherapy: A Monte Carlo Feasibility Study

    PubMed Central

    Zhang, Ying; Feng, Yuanming; Ming, Xin

    2016-01-01

    A novel treatment modality termed energy modulated photon radiotherapy (EMXRT) was investigated. The first step of EMXRT was to determine beam energy for each gantry angle/anatomy configuration from a pool of photon energy beams (2 to 10 MV) with a newly developed energy selector. An inverse planning system using gradient search algorithm was then employed to optimize photon beam intensity of various beam energies based on presimulated Monte Carlo pencil beam dose distributions in patient anatomy. Finally, 3D dose distributions in six patients of different tumor sites were simulated with Monte Carlo method and compared between EMXRT plans and clinical IMRT plans. Compared to current IMRT technique, the proposed EMXRT method could offer a better paradigm for the radiotherapy of lung cancers and pediatric brain tumors in terms of normal tissue sparing and integral dose. For prostate, head and neck, spine, and thyroid lesions, the EMXRT plans were generally comparable to the IMRT plans. Our feasibility study indicated that lower energy (<6 MV) photon beams could be considered in modern radiotherapy treatment planning to achieve a more personalized care for individual patient with dosimetric gains. PMID:26977413

  14. James Webb Space Telescope (JWST) Stationkeeping Monte Carlo Simulations

    NASA Technical Reports Server (NTRS)

    Dichmann, Donald J.; Alberding, Cassandra; Yu, Wayne

    2014-01-01

    The James Webb Space Telescope (JWST) will launch in 2018 into a Libration Point Orbit (LPO) around the Sun-EarthMoon (SEM) L2 point, with a planned mission lifetime of 11 years. This paper discusses our approach to Stationkeeping (SK) maneuver planning to determine an adequate SK delta-V budget. The SK maneuver planning for JWST is made challenging by two factors: JWST has a large Sunshield, and JWST will be repointed regularly producing significant changes in Solar Radiation Pressure (SRP). To accurately model SRP we employ the Solar Pressure and Drag (SPAD) tool, which uses ray tracing to accurately compute SRP force as a function of attitude. As an additional challenge, the future JWST observation schedule will not be known at the time of SK maneuver planning. Thus there will be significant variation in SRP between SK maneuvers, and the future variation in SRP is unknown. We have enhanced an earlier SK simulation to create a Monte Carlo simulation that incorporates random draws for uncertainties that affect the budget, including random draws of the observation schedule. Each SK maneuver is planned to optimize delta-V magnitude, subject to constraints on spacecraft pointing. We report the results of the Monte Carlo simulations and discuss possible improvements during flight operations to reduce the SK delta-V budget.

  15. Monte Carlo field-theoretic simulations of a homopolymer blend

    NASA Astrophysics Data System (ADS)

    Spencer, Russell; Matsen, Mark

    Fluctuation corrections to the macrophase segregation transition (MST) in a symmetric homopolymer blend are examined using Monte Carlo field-theoretic simulations (MC-FTS). This technique involves treating interactions between unlike monomers using standard Monte-Carlo techniques, while enforcing incompressibility as is done in mean-field theory. When using MC-FTS, we need to account for a UV divergence. This is done by renormalizing the Flory-Huggins interaction parameter to incorporate the divergent part of the Hamiltonian. We compare different ways of calculating this effective interaction parameter. Near the MST, the length scale of compositional fluctuations becomes large, however, the high computational requirements of MC-FTS restrict us to small system sizes. We account for these finite size effects using the method of Binder cumulants, allowing us to locate the MST with high precision. We examine fluctuation corrections to the mean field MST, χN = 2 , as they vary with the invariant degree of polymerization, N =ρ2a6 N . These results are compared with particle-based simulations as well as analytical calculations using the renormalized one loop theory. This research was funded by the Center for Sustainable Polymers.

  16. Applications for a fast Monte Carlo model for Lidar simulations

    NASA Astrophysics Data System (ADS)

    Buras, R.; Mayer, B.

    2009-04-01

    Lidars have the means to probe a multitude of components of the atmosphere with fairly exact spacial precision. However, in order to correctly retrieve atmospheric observables it is necessary to take into account geometrical effects as well as the contribution of multiply scattered photons. Thus retrieval algorithms need thorough validation by an exact model. In particular, physical or geometrical effects not taken into account by, or approximated in the retrieval algorithm must be proven to be unimportant, or correctly approximated. To this end I present a fast yet exact Lidar simulator based on the Monte Carlo method. The simulator is part of the Monte Carlo solver MYSTIC contained in the libRadtran software package. The Lidar simulator can be applied to several types of Lidars, such as HSRL (e.g. EarthCare), trace gas detectors (e.g. A-Scope), and wide angle Lidars (e.g. WAIL) for space- and air-borne Lidars as well as ground Lidars.

  17. Energy Modulated Photon Radiotherapy: A Monte Carlo Feasibility Study.

    PubMed

    Zhang, Ying; Feng, Yuanming; Ming, Xin; Deng, Jun

    2016-01-01

    A novel treatment modality termed energy modulated photon radiotherapy (EMXRT) was investigated. The first step of EMXRT was to determine beam energy for each gantry angle/anatomy configuration from a pool of photon energy beams (2 to 10 MV) with a newly developed energy selector. An inverse planning system using gradient search algorithm was then employed to optimize photon beam intensity of various beam energies based on presimulated Monte Carlo pencil beam dose distributions in patient anatomy. Finally, 3D dose distributions in six patients of different tumor sites were simulated with Monte Carlo method and compared between EMXRT plans and clinical IMRT plans. Compared to current IMRT technique, the proposed EMXRT method could offer a better paradigm for the radiotherapy of lung cancers and pediatric brain tumors in terms of normal tissue sparing and integral dose. For prostate, head and neck, spine, and thyroid lesions, the EMXRT plans were generally comparable to the IMRT plans. Our feasibility study indicated that lower energy (<6 MV) photon beams could be considered in modern radiotherapy treatment planning to achieve a more personalized care for individual patient with dosimetric gains. PMID:26977413

  18. A Monte Carlo dose calculation tool for radiotherapy treatment planning

    NASA Astrophysics Data System (ADS)

    Ma, C.-M.; Li, J. S.; Pawlicki, T.; Jiang, S. B.; Deng, J.; Lee, M. C.; Koumrian, T.; Luxton, M.; Brain, S.

    2002-05-01

    A Monte Carlo user code, MCDOSE, has been developed for radiotherapy treatment planning (RTP) dose calculations. MCDOSE is designed as a dose calculation module suitable for adaptation to host RTP systems. MCDOSE can be used for both conventional photon/electron beam calculation and intensity modulated radiotherapy (IMRT) treatment planning. MCDOSE uses a multiple-source model to reconstruct the treatment beam phase space. Based on Monte Carlo simulated or measured beam data acquired during commissioning, source-model parameters are adjusted through an automated procedure. Beam modifiers such as jaws, physical and dynamic wedges, compensators, blocks, electron cut-outs and bolus are simulated by MCDOSE together with a 3D rectilinear patient geometry model built from CT data. Dose distributions calculated using MCDOSE agreed well with those calculated by the EGS4/DOSXYZ code using different beam set-ups and beam modifiers. Heterogeneity correction factors for layered-lung or layered-bone phantoms as calculated by both codes were consistent with measured data to within 1%. The effect of energy cut-offs for particle transport was investigated. Variance reduction techniques were implemented in MCDOSE to achieve a speedup factor of 10-30 compared to DOSXYZ.

  19. Stationkeeping Monte Carlo Simulation for the James Webb Space Telescope

    NASA Technical Reports Server (NTRS)

    Dichmann, Donald J.; Alberding, Cassandra M.; Yu, Wayne H.

    2014-01-01

    The James Webb Space Telescope (JWST) is scheduled to launch in 2018 into a Libration Point Orbit (LPO) around the Sun-Earth/Moon (SEM) L2 point, with a planned mission lifetime of 10.5 years after a six-month transfer to the mission orbit. This paper discusses our approach to Stationkeeping (SK) maneuver planning to determine an adequate SK delta-V budget. The SK maneuver planning for JWST is made challenging by two factors: JWST has a large Sunshield, and JWST will be repointed regularly producing significant changes in Solar Radiation Pressure (SRP). To accurately model SRP we employ the Solar Pressure and Drag (SPAD) tool, which uses ray tracing to accurately compute SRP force as a function of attitude. As an additional challenge, the future JWST observation schedule will not be known at the time of SK maneuver planning. Thus there will be significant variation in SRP between SK maneuvers, and the future variation in SRP is unknown. We have enhanced an earlier SK simulation to create a Monte Carlo simulation that incorporates random draws for uncertainties that affect the budget, including random draws of the observation schedule. Each SK maneuver is planned to optimize delta-V magnitude, subject to constraints on spacecraft pointing. We report the results of the Monte Carlo simulations and discuss possible improvements during flight operations to reduce the SK delta-V budget.

  20. Monte Carlo modeling of human tooth optical coherence tomography imaging

    NASA Astrophysics Data System (ADS)

    Shi, Boya; Meng, Zhuo; Wang, Longzhi; Liu, Tiegen

    2013-07-01

    We present a Monte Carlo model for optical coherence tomography (OCT) imaging of human tooth. The model is implemented by combining the simulation of a Gaussian beam with simulation for photon propagation in a two-layer human tooth model with non-parallel surfaces through a Monte Carlo method. The geometry and the optical parameters of the human tooth model are chosen on the basis of the experimental OCT images. The results show that the simulated OCT images are qualitatively consistent with the experimental ones. Using the model, we demonstrate the following: firstly, two types of photons contribute to the information of morphological features and noise in the OCT image of a human tooth, respectively. Secondly, the critical imaging depth of the tooth model is obtained, and it is found to decrease significantly with increasing mineral loss, simulated as different enamel scattering coefficients. Finally, the best focus position is located below and close to the dental surface by analysis of the effect of focus positions on the OCT signal and critical imaging depth. We anticipate that this modeling will become a powerful and accurate tool for a preliminary numerical study of the OCT technique on diseases of dental hard tissue in human teeth.

  1. Treatment planning for a small animal using Monte Carlo simulation

    SciTech Connect

    Chow, James C. L.; Leung, Michael K. K.

    2007-12-15

    The development of a small animal model for radiotherapy research requires a complete setup of customized imaging equipment, irradiators, and planning software that matches the sizes of the subjects. The purpose of this study is to develop and demonstrate the use of a flexible in-house research environment for treatment planning on small animals. The software package, called DOSCTP, provides a user-friendly platform for DICOM computed tomography-based Monte Carlo dose calculation using the EGSnrcMP-based DOSXYZnrc code. Validation of the treatment planning was performed by comparing the dose distributions for simple photon beam geometries calculated through the Pinnacle3 treatment planning system and measurements. A treatment plan for a mouse based on a CT image set by a 360-deg photon arc is demonstrated. It is shown that it is possible to create 3D conformal treatment plans for small animals with consideration of inhomogeneities using small photon beam field sizes in the diameter range of 0.5-5 cm, with conformal dose covering the target volume while sparing the surrounding critical tissue. It is also found that Monte Carlo simulation is suitable to carry out treatment planning dose calculation for small animal anatomy with voxel size about one order of magnitude smaller than that of the human.

  2. Variational quantum Monte Carlo calculations for solid surfaces

    SciTech Connect

    Bahnsen, R.; Eckstein, H.; Schattke, W.; Fitzer, N.; Redmer, R.

    2001-06-15

    Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and nonlight elements with high accuracy. Here we report on variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite-layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer-resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater determinant with parametrized localized orbitals and a Jastrow factor with a common two-body term plus an additional confinement term representing further variational freedom to take into account the existence of the surface. We present results for the ideal (110) surface of gallium arsenide for different system sizes. With the optimized trial wave function, we determine some properties related to a solid surface to illustrate that VMC techniques provide reasonable results under full inclusion of many-body effects at solid surfaces.

  3. MONTE-CARLO BURNUP CALCULATION UNCERTAINTY QUANTIFICATION AND PROPAGATION DETERMINATION

    SciTech Connect

    Sternat, M.; Nichols, T.

    2011-06-09

    Reactor burnup or depletion codes are used thoroughly in the fields of nuclear forensics and nuclear safeguards. Two common codes include MONTEBURNS and MCNPX/CINDER. These are Monte-Carlo depletion routines utilizing MCNP for neutron transport calculations and either ORIGEN or CINDER for burnup calculations. Uncertainties exist in the MCNP steps, but this information is not passed to the depletion calculations or saved. To quantify this transport uncertainty and determine how it propagates between burnup steps, a statistical analysis of multiple repeated depletion runs is performed. The reactor model chosen is the Oak Ridge Research Reactor (ORR) in a single assembly, infinite lattice configuration. This model was burned for a 150 day cycle broken down into three steps. The output isotopics as well as effective multiplication factor (k-effective) were tabulated and histograms were created at each burnup step using the Scott Method to determine the bin width. The distributions for each code are a statistical benchmark and comparisons made. It was expected that the gram quantities and k-effective histograms would produce normally distributed results since they were produced from a Monte-Carlo routine, but some of the results appear to not. Statistical analyses are performed using the {chi}{sup 2} test against a normal distribution for the k-effective results and several isotopes including {sup 134}Cs, {sup 137}Cs, {sup 235}U, {sup 238}U, {sup 237}Np, {sup 238}Pu, {sup 239}Pu, and {sup 240}Pu.

  4. Monte Carlo validation of EYEPLAN proton therapy treatment planning

    NASA Astrophysics Data System (ADS)

    Cirrone, G. A. P.; Cuttone, G.; Di Rosa, F.; Russo, G.; Salamone, V.

    2007-10-01

    Protons, thanks to their physical features, offer the dosimetric advantage of an highly conformal dose region and the possibility of covering the tumor volume with an elevated accuracy. On the other hand, their precision has to match with the accuracy in the patient positioning and in the dose distributions calculated by the Treatment Planning Systems (TPSs). One of the major application of proton therapy is the treatment of ocular melanoma. In this case the software EYEPLAN is commonly adopted as TPS. In this work we verified the EYEPLAN dose calculations via the GEANT4 Monte Carlo toolkit quantitatively evaluating the agreement between dose distribution curves. The generally accepted parameters, as Distance to Agreement (DTA) and Dose Difference (DD), were adopted for the comparisons. The maximum differences between profiles were 5% for the Dose Difference and 1.2 mm for the Distance To Agreement. These results eventually demonstrated that a Monte Carlo approach can be considered the most accurate method to verify the dose distribution planned by a TPS.

  5. Extension of the fully coupled Monte Carlo/S sub N response matrix method to problems including upscatter and fission

    SciTech Connect

    Baker, R.S.; Filippone, W.F. . Dept. of Nuclear and Energy Engineering); Alcouffe, R.E. )

    1991-01-01

    The neutron transport equation is solved by a hybrid method that iteratively couples regions where deterministic (S{sub N}) and stochastic (Monte Carlo) methods are applied. Unlike previous hybrid methods, the Monte Carlo and S{sub N} regions are fully coupled in the sense that no assumption is made about geometrical separation of decoupling. The fully coupled Monte Carlo/S{sub N} technique consists of defining spatial and/or energy regions of a problem in which either a Monte Carlo calculation or an S{sub N} calculation is to be performed. The Monte Carlo and S{sub N} regions are then connected through the common angular boundary fluxes, which are determined iteratively using the response matrix technique, and group sources. The hybrid method provides a new method of solving problems involving both optically thick and optically thin regions that neither Monte Carlo nor S{sub N} is well suited for by itself. The fully coupled Monte Carlo/S{sub N} method has been implemented in the S{sub N} code TWODANT by adding special-purpose Monte Carlo subroutines to calculate the response matrices and group sources, and linkage subroutines to carry out the interface flux iterations. The common angular boundary fluxes are included in the S{sub N} code as interior boundary sources, leaving the logic for the solution of the transport flux unchanged, while, with minor modifications, the diffusion synthetic accelerator remains effective in accelerating the S{sub N} calculations. The Monte Carlo routines have been successfully vectorized, with approximately a factor of five increases in speed over the nonvectorized version. The hybrid method is capable of solving forward, inhomogeneous source problems in X-Y and R-Z geometries. This capability now includes mulitigroup problems involving upscatter and fission in non-highly multiplying systems. 8 refs., 8 figs., 1 tab.

  6. Continuous-time quantum Monte Carlo impurity solvers

    NASA Astrophysics Data System (ADS)

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

    2011-04-01

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

  7. Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data

    SciTech Connect

    Zourari, K.; Peppa, V.; Papagiannis, P.; Ballester, Facundo; Siebert, Frank-André

    2014-04-15

    Purpose: To provide a method for calculating the transmission of any broad photon beam with a known energy spectrum in the range of 20–1090 keV, through concrete and lead, based on the superposition of corresponding monoenergetic data obtained from Monte Carlo simulation. Methods: MCNP5 was used to calculate broad photon beam transmission data through varying thickness of lead and concrete, for monoenergetic point sources of energy in the range pertinent to brachytherapy (20–1090 keV, in 10 keV intervals). The three parameter empirical model introduced byArcher et al. [“Diagnostic x-ray shielding design based on an empirical model of photon attenuation,” Health Phys. 44, 507–517 (1983)] was used to describe the transmission curve for each of the 216 energy-material combinations. These three parameters, and hence the transmission curve, for any polyenergetic spectrum can then be obtained by superposition along the lines of Kharrati et al. [“Monte Carlo simulation of x-ray buildup factors of lead and its applications in shielding of diagnostic x-ray facilities,” Med. Phys. 34, 1398–1404 (2007)]. A simple program, incorporating a graphical user interface, was developed to facilitate the superposition of monoenergetic data, the graphical and tabular display of broad photon beam transmission curves, and the calculation of material thickness required for a given transmission from these curves. Results: Polyenergetic broad photon beam transmission curves of this work, calculated from the superposition of monoenergetic data, are compared to corresponding results in the literature. A good agreement is observed with results in the literature obtained from Monte Carlo simulations for the photon spectra emitted from bare point sources of various radionuclides. Differences are observed with corresponding results in the literature for x-ray spectra at various tube potentials, mainly due to the different broad beam conditions or x-ray spectra assumed. Conclusions

  8. Benchmarking of Proton Transport in Super Monte Carlo Simulation Program

    NASA Astrophysics Data System (ADS)

    Wang, Yongfeng; Li, Gui; Song, Jing; Zheng, Huaqing; Sun, Guangyao; Hao, Lijuan; Wu, Yican

    2014-06-01

    The Monte Carlo (MC) method has been traditionally applied in nuclear design and analysis due to its capability of dealing with complicated geometries and multi-dimensional physics problems as well as obtaining accurate results. The Super Monte Carlo Simulation Program (SuperMC) is developed by FDS Team in China for fusion, fission, and other nuclear applications. The simulations of radiation transport, isotope burn-up, material activation, radiation dose, and biology damage could be performed using SuperMC. Complicated geometries and the whole physical process of various types of particles in broad energy scale can be well handled. Bi-directional automatic conversion between general CAD models and full-formed input files of SuperMC is supported by MCAM, which is a CAD/image-based automatic modeling program for neutronics and radiation transport simulation. Mixed visualization of dynamical 3D dataset and geometry model is supported by RVIS, which is a nuclear radiation virtual simulation and assessment system. Continuous-energy cross section data from hybrid evaluated nuclear data library HENDL are utilized to support simulation. Neutronic fixed source and critical design parameters calculates for reactors of complex geometry and material distribution based on the transport of neutron and photon have been achieved in our former version of SuperMC. Recently, the proton transport has also been intergrated in SuperMC in the energy region up to 10 GeV. The physical processes considered for proton transport include electromagnetic processes and hadronic processes. The electromagnetic processes include ionization, multiple scattering, bremsstrahlung, and pair production processes. Public evaluated data from HENDL are used in some electromagnetic processes. In hadronic physics, the Bertini intra-nuclear cascade model with exitons, preequilibrium model, nucleus explosion model, fission model, and evaporation model are incorporated to treat the intermediate energy nuclear

  9. The macro response Monte Carlo method for electron transport

    SciTech Connect

    Svatos, M M

    1998-09-01

    The main goal of this thesis was to prove the feasibility of basing electron depth dose calculations in a phantom on first-principles single scatter physics, in an amount of time that is equal to or better than current electron Monte Carlo methods. The Macro Response Monte Carlo (MRMC) method achieves run times that are on the order of conventional electron transport methods such as condensed history, with the potential to be much faster. This is possible because MRMC is a Local-to-Global method, meaning the problem is broken down into two separate transport calculations. The first stage is a local, in this case, single scatter calculation, which generates probability distribution functions (PDFs) to describe the electron's energy, position and trajectory after leaving the local geometry, a small sphere or "kugel" A number of local kugel calculations were run for calcium and carbon, creating a library of kugel data sets over a range of incident energies (0.25 MeV - 8 MeV) and sizes (0.025 cm to 0.1 cm in radius). The second transport stage is a global calculation, where steps that conform to the size of the kugels in the library are taken through the global geometry. For each step, the appropriate PDFs from the MRMC library are sampled to determine the electron's new energy, position and trajectory. The electron is immediately advanced to the end of the step and then chooses another kugel to sample, which continues until transport is completed. The MRMC global stepping code was benchmarked as a series of subroutines inside of the Peregrine Monte Carlo code. It was compared to Peregrine's class II condensed history electron transport package, EGS4, and MCNP for depth dose in simple phantoms having density inhomogeneities. Since the kugels completed in the library were of relatively small size, the zoning of the phantoms was scaled down from a clinical size, so that the energy deposition algorithms for spreading dose across 5-10 zones per kugel could be tested. Most

  10. Enhanced Monte-Carlo-Linked Depletion Capabilities in MCNPX

    SciTech Connect

    Fensin, Michael L.; Hendricks, John S.; Anghaie, Samim

    2006-07-01

    As advanced reactor concepts challenge the accuracy of current modeling technologies, a higher-fidelity depletion calculation is necessary to model time-dependent core reactivity properly for accurate cycle length and safety margin determinations. The recent integration of CINDER90 into the MCNPX Monte Carlo radiation transport code provides a completely self-contained Monte-Carlo-linked depletion capability. Two advances have been made in the latest MCNPX capability based on problems observed in pre-released versions: continuous energy collision density tracking and proper fission yield selection. Pre-released versions of the MCNPX depletion code calculated the reaction rates for (n,2n), (n,3n), (n,p), (n,a), and (n,?) by matching the MCNPX steady-state 63-group flux with 63-group cross sections inherent in the CINDER90 library and then collapsing to one-group collision densities for the depletion calculation. This procedure led to inaccuracies due to the miscalculation of the reaction rates resulting from the collapsed multi-group approach. The current version of MCNPX eliminates this problem by using collapsed one-group collision densities generated from continuous energy reaction rates determined during the MCNPX steady-state calculation. MCNPX also now explicitly determines the proper fission yield to be used by the CINDER90 code for the depletion calculation. The CINDER90 code offers a thermal, fast, and high-energy fission yield for each fissile isotope contained in the CINDER90 data file. MCNPX determines which fission yield to use for a specified problem by calculating the integral fission rate for the defined energy boundaries (thermal, fast, and high energy), determining which energy range contains the majority of fissions, and then selecting the appropriate fission yield for the energy range containing the majority of fissions. The MCNPX depletion capability enables complete, relatively easy-to-use depletion calculations in a single Monte Carlo code

  11. The macro response Monte Carlo method for electron transport

    NASA Astrophysics Data System (ADS)

    Svatos, Michelle Marie

    1998-10-01

    This thesis proves the feasibility of basing depth dose calculations for electron radiotherapy on first- principles single scatter physics, in an amount of time that is comparable to or better than current electron Monte Carlo methods. The Macro Response Monte Carlo (MRMC) method achieves run times that have potential to be much faster than conventional electron transport methods such as condensed history. This is possible because MRMC is a Local-to- Global method, meaning the problem is broken down into two separate transport calculations. The first stage is a local, single scatter calculation, which generates probability distribution functions (PDFs) to describe the electron's energy, position and trajectory after leaving the local geometry, a small sphere or 'kugel'. A number of local kugel calculations were run for calcium and carbon, creating a library of kugel data sets over a range of incident energies (0.25 MeV-8 MeV) and sizes (0.025 cm to 0.1 cm in radius). The second transport stage is a global calculation, where steps that conform to the size of the kugels in the library are taken through the global geometry, which in this case is a CT (computed tomography) scan of a patient or phantom. For each step, the appropriate PDFs from the MRMC library are sampled to determine the electron's new energy, position and trajectory. The electron is immediately advanced to the end of the step and then chooses another kugel to sample, which continues until transport is completed. The MRMC global stepping code was benchmarked as a series of subroutines inside of the Peregrine Monte Carlo code against EGS4 and MCNP for depth dose in simple phantoms having density inhomogeneities. The energy deposition algorithms for spreading dose across 5-10 zones per kugel were tested. Most resulting depth dose calculations were within 2-3% of well-benchmarked codes, with one excursion to 4%. This thesis shows that the concept of using single scatter-based physics in clinical radiation

  12. Neutron stimulated emission computed tomography: a Monte Carlo simulation approach.

    PubMed

    Sharma, A C; Harrawood, B P; Bender, J E; Tourassi, G D; Kapadia, A J

    2007-10-21

    A Monte Carlo simulation has been developed for neutron stimulated emission computed tomography (NSECT) using the GEANT4 toolkit. NSECT is a new approach to biomedical imaging that allows spectral analysis of the elements present within the sample. In NSECT, a beam of high-energy neutrons interrogates a sample and the nuclei in the sample are stimulated to an excited state by inelastic scattering of the neutrons. The characteristic gammas emitted by the excited nuclei are captured in a spectrometer to form multi-energy spectra. Currently, a tomographic image is formed using a collimated neutron beam to define the line integral paths for the tomographic projections. These projection data are reconstructed to form a representation of the distribution of individual elements in the sample. To facilitate the development of this technique, a Monte Carlo simulation model has been constructed from the GEANT4 toolkit. This simulation includes modeling of the neutron beam source and collimation, the samples, the neutron interactions within the samples, the emission of characteristic gammas, and the detection of these gammas in a Germanium crystal. In addition, the model allows the absorbed radiation dose to be calculated for internal components of the sample. NSECT presents challenges not typically addressed in Monte Carlo modeling of high-energy physics applications. In order to address issues critical to the clinical development of NSECT, this paper will describe the GEANT4 simulation environment and three separate simulations performed to accomplish three specific aims. First, comparison of a simulation to a tomographic experiment will verify the accuracy of both the gamma energy spectra produced and the positioning of the beam relative to the sample. Second, parametric analysis of simulations performed with different user-defined variables will determine the best way to effectively model low energy neutrons in tissue, which is a concern with the high hydrogen content in

  13. Monte-Carlo Continuous Energy Burnup Code System.

    Energy Science and Technology Software Center (ESTSC)

    2007-08-31

    Version 00 MCB is a Monte Carlo Continuous Energy Burnup Code for a general-purpose use to calculate a nuclide density time evolution with burnup or decay. It includes eigenvalue calculations of critical and subcritical systems as well as neutron transport calculations in fixed source mode or k-code mode to obtain reaction rates and energy deposition that are necessary for burnup calculations. The MCB-1C patch file and data packages as distributed by the NEADB are verymore » well organized and are being made available through RSICC as received. The RSICC package includes the MCB-1C patch and MCB data libraries. Installation of MCB requires MCNP4C source code and utility programs, which are not included in this MCB distribution. They were provided with the now obsolete CCC-700/MCNP-4C package.« less

  14. Quantum Monte Carlo Calculations of Nucleon-Nucleus Scattering

    NASA Astrophysics Data System (ADS)

    Wiringa, R. B.; Nollett, Kenneth M.; Pieper, Steven C.; Brida, I.

    2009-10-01

    We report recent quantum Monte Carlo (variational and Green's function) calculations of elastic nucleon-nucleus scattering. We are adding the cases of proton-^4He, neutron-^3H and proton-^3He scattering to a previous GFMC study of neutron-^4He scattering [1]. To do this requires generalizing our methods to include long-range Coulomb forces and to treat coupled channels. The two four-body cases can be compared to other accurate four-body calculational methods such as the AGS equations and hyperspherical harmonic expansions. We will present results for the Argonne v18 interaction alone and with Urbana and Illinois three-nucleon potentials. [4pt] [1] K.M. Nollett, S. C. Pieper, R.B. Wiringa, J. Carlson, and G.M. Hale, Phys. Rev. Lett. 99, 022502 (2007)

  15. Spinor path integral Quantum Monte Carlo for fermions

    NASA Astrophysics Data System (ADS)

    Shin, Daejin; Yousif, Hosam; Shumway, John

    2007-03-01

    We have developed a continuous-space path integral method for spin 1/2 fermions with fixed-phase approximation. The internal spin degrees of freedom of each particle is represented by four extra dimensions. This effectively maps each spinor onto two of the excited states of a four dimensional harmonic oscillator. The phases that appear in the problem can be treated within the fixed-phase approximation. This mapping preserves rotational invariance and allows us to treat spin interactions and fermionic exchange on equal footing, which may lead to new theoretical insights. The technique is illustrated for a few simple models, including a spin in a magnetic field and interacting electrons in a quantum dot in a magnetic field at finite temperature. We will discuss possible extensions of the method to molecules and solids using variational and diffusion Quantum Monte Carlo.

  16. Understanding Quantum Tunneling through Quantum Monte Carlo Simulations

    NASA Astrophysics Data System (ADS)

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

    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 (in the exponent) with system size, as the rate of incoherent tunneling. The scaling in both cases is O (Δ2) , where Δ is the tunneling splitting. 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, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.

  17. Noise-Parameter Uncertainties: A Monte Carlo Simulation

    PubMed Central

    Randa, J.

    2002-01-01

    This paper reports the formulation and results of a Monte Carlo study of uncertainties in noise-parameter measurements. The simulator permits the computation of the dependence of the uncertainty in the noise parameters on uncertainties in the underlying quantities. Results are obtained for the effect due to uncertainties in the reflection coefficients of the input terminations, the noise temperature of the hot noise source, connector variability, the ambient temperature, and the measurement of the output noise. Representative results are presented for both uncorrelated and correlated uncertainties in the underlying quantities. The simulation program is also used to evaluate two possible enhancements of noise-parameter measurements: the use of a cold noise source as one of the input terminations and the inclusion of a measurement of the “reverse configuration,” in which the noise from the amplifier input is measured directly.

  18. Constrained Path Monte Carlo with Matrix Product State trial wavefunctions

    NASA Astrophysics Data System (ADS)

    Chung, Chia-Min; Fishman, Matthew; White, Steven; Zhang, Shiwei

    Constrained path Monte Carlo (CPMC) is a powerful method for simulating strongly correlated systems. By constraining the path with a trial wavefunction, CPMC circumvents the minus sign problem, but at the cost of introducing a bias. The Density Matrix Renormalization Group (DMRG) is an alternative simulation technique, which is immune to the minus sign problem, but which has an analogous ''dimensionality problem'' for two and three dimensions. Here we present a combination of these techniques, where we use a DMRG matrix product state as a trial wavefunction for CPMC. We demonstrate our method in two-dimensional Hubbard model, and show the comparison to DMRG alone and to CPMC with single-determinant trial functions.

  19. Monte Carlo study of double exchange interaction in manganese oxide

    SciTech Connect

    Naa, Christian Fredy; Suprijadi, Viridi, Sparisoma Djamal, Mitra; Fasquelle, Didier

    2015-09-30

    In this paper we study the magnetoresistance properties attributed by double exchange (DE) interaction in manganese oxide by Monte Carlo simulation. We construct a model based on mixed-valence Mn{sup 3+} and Mn{sup 4+} on the general system of Re{sub 2/3}Ae{sub 1/3}MnO{sub 3} in two dimensional system. The conduction mechanism is based on probability of e{sub g} electrons hopping from Mn{sup 3+} to Mn{sup 4+}. The resistivity dependence on temperature and the external magnetic field are presented and the validity with related experimental results are discussed. We use the resistivity power law to fit our data on metallic region and basic activated behavior on insulator region. On metallic region, we found our result agree well with the quantum theory of DE interaction. From general arguments, we found our simulation agree qualitatively with experimental results.

  20. Optical monitoring of rheumatoid arthritis: Monte Carlo generated reconstruction kernels

    NASA Astrophysics Data System (ADS)

    Minet, O.; Beuthan, J.; Hielscher, A. H.; Zabarylo, U.

    2008-06-01

    Optical imaging in biomedicine is governed by the light absorption and scattering interaction on microscopic and macroscopic constituents in the medium. Therefore, light scattering characteristics of human tissue correlate with the stage of some diseases. In the near infrared range the scattering event with the coefficient approximately two orders of magnitude greater than absorption plays a dominant role. When measuring the optical parameters variations were discovered that correlate with the rheumatoid arthritis of a small joint. The potential of an experimental setup for transillumination the finger joint with a laser diode and the pattern of the stray light detection are demonstrated. The scattering caused by skin contains no useful information and it can be removed by a deconvolution technique to enhance the diagnostic value of this non-invasive optical method. Monte Carlo simulations ensure both the construction of the corresponding point spread function and both the theoretical verification of the stray light picture in rather complex geometry.

  1. Combining four Monte Carlo estimators for radiation momentum deposition

    SciTech Connect

    Urbatsch, Todd J; Hykes, Joshua M

    2010-11-18

    Using four distinct Monte Carlo estimators for momentum deposition - analog, absorption, collision, and track-length estimators - we compute a combined estimator. In the wide range of problems tested, the combined estimator always has a figure of merit (FOM) equal to or better than the other estimators. In some instances the gain in FOM is only a few percent higher than the FOM of the best solo estimator, the track-length estimator, while in one instance it is better by a factor of 2.5. Over the majority of configurations, the combined estimator's FOM is 10-20% greater than any of the solo estimators FOM. In addition, the numerical results show that the track-length estimator is the most important term in computing the combined estimator, followed far behind by the analog estimator. The absorption and collision estimators make negligible contributions.

  2. Global Monte Carlo Calculations for r-process Nucleosynthesis

    NASA Astrophysics Data System (ADS)

    Mumpower, Matthew; Surman, Rebecca; Aprahamian, Ani

    2015-10-01

    The rapid neutron capture process is believed to be responsible for the production of approximately half of the heavy elements above iron on the periodic table. Nuclear physics properties (e.g. nuclear masses, neutron capture rates, β-decay rates, and β-delayed neutron emission branching ratios) are critical inputs that go into theoretical calculations of this nucleosynthesis process. We highlight the current capabilities of nuclear models to reproduce the pattern of solar r-process residuals by performing global Monte Carlo variations of the uncertain nuclear physics inputs. We also explore the reduction in uncertainties that may arise from new measurements or improved modeling and discuss the implications for using abundance pattern details to constrain the site of the r process. This work was supported in part by the National Science Foundation through the Joint Institute for Nuclear Astrophysics Grant Numbers PHY0822648 and PHY1419765, and the Department of Energy under Contracts DE-SC0013039 (RS).

  3. Quantum states of confined hydrogen plasma species: Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Micca Longo, G.; Longo, S.; Giordano, D.

    2015-12-01

    The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of \\text{H}2+ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are employed, permitting one to obtain satisfactory results with rather simple native code. As a test case, {{}2}{{\\Pi}u} and {{}2}{{\\Pi}g} states of \\text{H}2+ ions under spherical confinement are considered. The results are interpreted using the correlation of \\text{H}2+ states to atomic orbitals of H atoms lying on the confining surface and perturbation calculations. The method is straightforwardly applied to cavities of any shape and different hydrogen plasma species (at least one-electron ones, including H) for future studies with real crystal symmetries.

  4. Improved version of the PHOBOS Glauber Monte Carlo

    SciTech Connect

    Loizides, C.; Nagle, J.; Steinberg, P.

    2015-09-01

    “Glauber” models are used to calculate geometric quantities in the initial state of heavy ion collisions, such as impact parameter, number of participating nucleons and initial eccentricity. Experimental heavy-ion collaborations, in particular at RHIC and LHC, use Glauber Model calculations for various geometric observables for determination of the collision centrality. In this document, we describe the assumptions inherent to the approach, and provide an updated implementation (v2) of the Monte Carlo based Glauber Model calculation, which originally was used by the PHOBOS collaboration. The main improvement w.r.t. the earlier version (v1) (Alver et al. 2008) is the inclusion of Tritium, Helium-3, and Uranium, as well as the treatment of deformed nuclei and Glauber–Gribov fluctuations of the proton in p +A collisions. A users’ guide (updated to reflect changes in v2) is provided for running various calculations.

  5. Improved version of the PHOBOS Glauber Monte Carlo

    DOE PAGESBeta

    Loizides, C.; Nagle, J.; Steinberg, P.

    2015-09-01

    “Glauber” models are used to calculate geometric quantities in the initial state of heavy ion collisions, such as impact parameter, number of participating nucleons and initial eccentricity. Experimental heavy-ion collaborations, in particular at RHIC and LHC, use Glauber Model calculations for various geometric observables for determination of the collision centrality. In this document, we describe the assumptions inherent to the approach, and provide an updated implementation (v2) of the Monte Carlo based Glauber Model calculation, which originally was used by the PHOBOS collaboration. The main improvement w.r.t. the earlier version (v1) (Alver et al. 2008) is the inclusion of Tritium,more » Helium-3, and Uranium, as well as the treatment of deformed nuclei and Glauber–Gribov fluctuations of the proton in p +A collisions. A users’ guide (updated to reflect changes in v2) is provided for running various calculations.« less

  6. Monte Carlo prompt dose calculations for the National Ingition Facility

    SciTech Connect

    Latkowski, J.F.; Phillips, T.W.

    1997-01-01

    During peak operation, the National Ignition Facility (NIF) will conduct as many as 600 experiments per year and attain deuterium- tritium fusion yields as high as 1200 MJ/yr. The radiation effective dose equivalent (EDE) to workers is limited to an average of 03 mSv/yr (30 mrem/yr) in occupied areas of the facility. Laboratory personnel determined located outside the facility will receive EDEs <= 0.5 mSv/yr (<= 50 mrem/yr). The total annual occupational EDE for the facility will be maintained at <= 0.1 person-Sv/yr (<= 10 person- rem/yr). To ensure that prompt EDEs meet these limits, three- dimensional Monte Carlo calculations have been completed.

  7. Peelle's pertinent puzzle using the Monte Carlo technique

    SciTech Connect

    Kawano, Toshihiko; Talou, Patrick; Burr, Thomas; Pan, Feng

    2009-01-01

    We try to understand the long-standing problem of the Peelle's Pertinent Puzzle (PPP) using the Monte Carlo technique. We allow the probability density functions to be any kind of form to assume the impact of distribution, and obtain the least-squares solution directly from numerical simulations. We found that the standard least squares method gives the correct answer if a weighting function is properly provided. Results from numerical simulations show that the correct answer of PPP is 1.1 {+-} 0.25 if the common error is multiplicative. The thought-provoking answer of 0.88 is also correct, if the common error is additive, and if the error is proportional to the measured values. The least squares method correctly gives us the most probable case, where the additive component has a negative value. Finally, the standard method fails for PPP due to a distorted (non Gaussian) joint distribution.

  8. Itinerant scenario for Fe pnictides: Comparison with quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Chubukov, Andrey V.; Xing, Rui-Qi

    2016-04-01

    Recent applications of quantum Monte Carlo (QMC) technique to Fe-based superconductors opened a way to directly verify the applicability of the itinerant scenario for these systems. Fe-based superconductors undergo various instabilities upon lowering temperature (magnetism, superconductivity, nematicity/orbital order), and one can check whether the hierarchy of instabilities obtained within the itinerant approach is the same as in unbiased QMC simulations. In a recent paper [arXiv:1512.08523] the authors considered the simplest two-band model with interaction tailored to favor orbital order. The type of the orbital order found in QMC is different from the one found in earlier itinerant analysis. We report the results of our calculations within the itinerant scenario and argue that they are in perfect agreement with QMC.

  9. Monte Carlo simulations of ABC stacked kagome lattice films

    NASA Astrophysics Data System (ADS)

    Yerzhakov, H. V.; Plumer, M. L.; Whitehead, J. P.

    2016-05-01

    Properties of films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy in the interior layers is explored. The spin structure at the surface is shown to be different from that of the bulk 3D fcc system, where surface axial anisotropy tends to align spins along the surface [1 1 1] normal axis. This alignment then propagates only weakly to the interior layers through exchange coupling. Results are shown for the specific heat, magnetization and sub-lattice order parameters for both surface and interior spins in three and six layer films as a function of increasing axial surface anisotropy. Relevance to the exchange bias phenomenon in IrMn3 films is discussed.

  10. Monte Carlo simulations of kagome lattices with magnetic dipolar interactions

    NASA Astrophysics Data System (ADS)

    Plumer, Martin; Holden, Mark; Way, Andrew; Saika-Voivod, Ivan; Southern, Byron

    Monte Carlo simulations of classical spins on the two-dimensional kagome lattice with only dipolar interactions are presented. In addition to revealing the sixfold-degenerate ground state, the nature of the finite-temperature phase transition to long-range magnetic order is discussed. Low-temperature states consisting of mixtures of degenerate ground-state configurations separated by domain walls can be explained as a result of competing exchange-like and shape-anisotropy-like terms in the dipolar coupling. Fluctuations between pairs of degenerate spin configurations are found to persist well into the ordered state as the temperature is lowered until locking in to a low-energy state. Results suggest that the system undergoes a continuous phase transition at T ~ 0 . 43 in agreement with previous MC simulations but the nature of the ordering process differs. Preliminary results which extend this analysis to the 3D fcc ABC-stacked kagome systems will be presented.

  11. Optimization of Monte Carlo transport simulations in stochastic media

    SciTech Connect

    Liang, C.; Ji, W.

    2012-07-01

    This paper presents an accurate and efficient approach to optimize radiation transport simulations in a stochastic medium of high heterogeneity, like the Very High Temperature Gas-cooled Reactor (VHTR) configurations packed with TRISO fuel particles. Based on a fast nearest neighbor search algorithm, a modified fast Random Sequential Addition (RSA) method is first developed to speed up the generation of the stochastic media systems packed with both mono-sized and poly-sized spheres. A fast neutron tracking method is then developed to optimize the next sphere boundary search in the radiation transport procedure. In order to investigate their accuracy and efficiency, the developed sphere packing and neutron tracking methods are implemented into an in-house continuous energy Monte Carlo code to solve an eigenvalue problem in VHTR unit cells. Comparison with the MCNP benchmark calculations for the same problem indicates that the new methods show considerably higher computational efficiency. (authors)

  12. Quantum Monte Carlo Simulation of Tunneling Devices Using Bohm Trajectories

    NASA Astrophysics Data System (ADS)

    Oriols, X.; García-García, J. J.; Martín, F.; Suñé, J.; González, T.; Mateos, J.; Pardo, D.

    1997-11-01

    A generalization of the classical Monte Carlo (MC) device simulation technique is proposed to simultaneously deal with quantum-mechanical phase-coherence effects and scattering interactions in tunneling devices. The proposed method restricts the quantum treatment of transport to the regions of the device where the potential profile significantly changes in distances of the order of the de Broglie wavelength of the carriers (the quantum window). Bohm trajectories associated to time-dependent Gaussian wavepackets are used to simulate the electron transport in the quantum window. Outside this window, the classical ensemble simulation technique is used. Classical and quantum trajectories are smoothly matched at the boundaries of the quantum window according to a criterium of total energy conservation. A simple one-dimensional simulator for resonant tunneling diodes is presented to demonstrate the feasibility of our proposal.

  13. Radiographic Capabilities of the MERCURY Monte Carlo Code

    SciTech Connect

    McKinley, M S; von Wittenau, A

    2008-04-07

    MERCURY is a modern, parallel, general-purpose Monte Carlo code being developed at the Lawrence Livermore National Laboratory. Recently, a radiographic capability has been added. MERCURY can create a source of diagnostic, virtual particles that are aimed at pixels in an image tally. This new feature is compared to the radiography code, HADES, for verification and timing. Comparisons for accuracy were made using the French Test Object and for timing were made by tracking through an unstructured mesh. In addition, self consistency tests were run in MERCURY for the British Test Object and scattering test problem. MERCURY and HADES were found to agree to the precision of the input data. HADES appears to run around eight times faster than the MERCURY in the timing study. Profiling the MERCURY code has turned up several differences in the algorithms which account for this. These differences will be addressed in a future release of MERCURY.

  14. Bold Diagrammatic Monte Carlo Method Applied to Fermionized Frustrated Spins

    NASA Astrophysics Data System (ADS)

    Kulagin, S. A.; Prokof'ev, N.; Starykh, O. A.; Svistunov, B.; Varney, C. N.

    2013-02-01

    We demonstrate, by considering the triangular lattice spin-1/2 Heisenberg model, that Monte Carlo sampling of skeleton Feynman diagrams within the fermionization framework offers a universal first-principles tool for strongly correlated lattice quantum systems. We observe the fermionic sign blessing—cancellation of higher order diagrams leading to a finite convergence radius of the series. We calculate the magnetic susceptibility of the triangular-lattice quantum antiferromagnet in the correlated paramagnet regime and reveal a surprisingly accurate microscopic correspondence with its classical counterpart at all accessible temperatures. The extrapolation of the observed relation to zero temperature suggests the absence of the magnetic order in the ground state. We critically examine the implications of this unusual scenario.

  15. Reactive Monte Carlo sampling with an ab initio potential

    NASA Astrophysics Data System (ADS)

    Leiding, Jeff; Coe, Joshua D.

    2016-05-01

    We present the first application of reactive Monte Carlo in a first-principles context. The algorithm samples in a modified NVT ensemble in which the volume, temperature, and total number of atoms of a given type are held fixed, but molecular composition is allowed to evolve through stochastic variation of chemical connectivity. We discuss general features of the method, as well as techniques needed to enhance the efficiency of Boltzmann sampling. Finally, we compare the results of simulation of NH3 to those of ab initio molecular dynamics (AIMD). We find that there are regions of state space for which RxMC sampling is much more efficient than AIMD due to the "rare-event" character of chemical reactions.

  16. POWER ANALYSIS FOR COMPLEX MEDIATIONAL DESIGNS USING MONTE CARLO METHODS

    PubMed Central

    Thoemmes, Felix; MacKinnon, David P.; Reiser, Mark R.

    2013-01-01

    Applied researchers often include mediation effects in applications of advanced methods such as latent variable models and linear growth curve models. Guidance on how to estimate statistical power to detect mediation for these models has not yet been addressed in the literature. We describe a general framework for power analyses for complex mediational models. The approach is based on the well known technique of generating a large number of samples in a Monte Carlo study, and estimating power as the percentage of cases in which an estimate of interest is significantly different from zero. Examples of power calculation for commonly used mediational models are provided. Power analyses for the single mediator, multiple mediators, three-path mediation, mediation with latent variables, moderated mediation, and mediation in longitudinal designs are described. Annotated sample syntax for Mplus is appended and tabled values of required sample sizes are shown for some models. PMID:23935262

  17. RMC - A Monte Carlo code for reactor physics analysis

    SciTech Connect

    Wang, K.; Li, Z.; She, D.; Liang, J.; Xu, Q.; Qiu, A.; Yu, J.; Sun, J.; Fan, X.; Yu, G.

    2013-07-01

    A new Monte Carlo neutron transport code RMC has been being developed by Department of Engineering Physics, Tsinghua University, Beijing as a tool for reactor physics analysis on high-performance computing platforms. To meet the requirements of reactor analysis, RMC now has such functions as criticality calculation, fixed-source calculation, burnup calculation and kinetics simulations. Some techniques for geometry treatment, new burnup algorithm, source convergence acceleration, massive tally and parallel calculation, and temperature dependent cross sections processing are researched and implemented in RMC to improve the efficiency. Validation results of criticality calculation, burnup calculation, source convergence acceleration, tallies performance and parallel performance shown in this paper prove the capabilities of RMC in dealing with reactor analysis problems with good performances. (authors)

  18. Fuel temperature reactivity coefficient calculation by Monte Carlo perturbation techniques

    SciTech Connect

    Shim, H. J.; Kim, C. H.

    2013-07-01

    We present an efficient method to estimate the fuel temperature reactivity coefficient (FTC) by the Monte Carlo adjoint-weighted correlated sampling method. In this method, a fuel temperature change is regarded as variations of the microscopic cross sections and the temperature in the free gas model which is adopted to correct the asymptotic double differential scattering kernel. The effectiveness of the new method is examined through the continuous energy MC neutronics calculations for PWR pin cell problems. The isotope-wise and reaction-type-wise contributions to the FTCs are investigated for two free gas models - the constant scattering cross section model and the exact model. It is shown that the proposed method can efficiently predict the reactivity change due to the fuel temperature variation. (authors)

  19. Monte Carlo PENRADIO software for dose calculation in medical imaging

    NASA Astrophysics Data System (ADS)

    Adrien, Camille; Lòpez Noriega, Mercedes; Bonniaud, Guillaume; Bordy, Jean-Marc; Le Loirec, Cindy; Poumarede, Bénédicte

    2014-06-01

    The increase on the collective radiation dose due to the large number of medical imaging exams has led the medical physics community to deeply consider the amount of dose delivered and its associated risks in these exams. For this purpose we have developed a Monte Carlo tool, PENRADIO, based on a modified version of PENELOPE code 2006 release, to obtain an accurate individualized radiation dose in conventional and interventional radiography and in computed tomography (CT). This tool has been validated showing excellent agreement between the measured and simulated organ doses in the case of a hip conventional radiography and a coronography. We expect the same accuracy in further results for other localizations and CT examinations.

  20. Quantum Monte Carlo simulation of spin-polarized H

    SciTech Connect

    Markic, L. Vranjes; Boronat, J.; Casulleras, J.

    2007-02-01

    The ground-state properties of spin polarized hydrogen H{down_arrow} are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H{down_arrow}-H{down_arrow} interatomic potential we have studied its gas phase, from the very dilute regime until densities above its freezing point. At very small densities, the equation of state of the gas is very well described in terms of the gas parameter {rho}a{sup 3}, with a the s-wave scattering length. The solid phase has also been studied up to high pressures. The gas-solid phase transition occurs at a pressure of 173 bar, a much higher value than suggested by previous approximate descriptions.

  1. Stationarity and source convergence in monte carlo criticality calculation.

    SciTech Connect

    Ueki, T.; Brown, F. B.

    2002-01-01

    In Monte Carlo (MC) criticality calculations, source error propagation through the stationary cycles and source convergcnce in the settling (inactive) cycles are both dominated by the dominance ratio (DR) of fission kernels, Le., the ratio of the second largest to largest eigenvalues. For symmetric two fissile component systems with DR close to unity, the extinction of fission source sites can occur in one of the components even when the initial source is symmetric and the number of histories per cycle is larger than one thousand. When such a system is made slightly asymmetric, the neutron effective multiplication factor (kern) at the inactive cycles does not reflect the convergence to stationary source distribution. To overcome this problem, relative entropy (Kullback Leibler distance) is applied to a slightly asymmetric two fissile component problem with a dominance ratio of 0.9925. Numerical results show that relative entropy is effective as a posterior diagnostic tool.

  2. Monte Carlo simulation of a new gamma ray telescope

    SciTech Connect

    Simone, J.; Oneill, T.

    1985-02-01

    A new Monte Carlo code has been written to simulate the response of the new University of California double scatter gamma ray telescope. This package of modular software routines, written in VAX FORTRAN 77 simulates the detection of 0.1 to 35 MeV gamma rays. The new telescope is flown from high altitude balloons to measure medium energy gamma radiation from astronomical sources. This paper presents (1) the basic physics methods in the code, and (2) the predicted response functions of the telescope. Gamma ray processes include Compton scattering, pair production and photoelectric absorption in plastic scintillator, NaI(Tl) and aluminum. Electron transport processes include ionization energy loss, multiple scattering, production of bremsstrahlung photons and positron annihilation.

  3. Monte Carlo simulations of nanoscale focused neon ion beam sputtering.

    PubMed

    Timilsina, Rajendra; Rack, Philip D

    2013-12-13

    A Monte Carlo simulation is developed to model the physical sputtering of aluminum and tungsten emulating nanoscale focused helium and neon ion beam etching from the gas field ion microscope. Neon beams with different beam energies (0.5-30 keV) and a constant beam diameter (Gaussian with full-width-at-half-maximum of 1 nm) were simulated to elucidate the nanostructure evolution during the physical sputtering of nanoscale high aspect ratio features. The aspect ratio and sputter yield vary with the ion species and beam energy for a constant beam diameter and are related to the distribution of the nuclear energy loss. Neon ions have a larger sputter yield than the helium ions due to their larger mass and consequently larger nuclear energy loss relative to helium. Quantitative information such as the sputtering yields, the energy-dependent aspect ratios and resolution-limiting effects are discussed. PMID:24231648

  4. MEAN FIELD AND MONTE CARLO MODELING OF MULTIBLOCK COPOLYMERS

    SciTech Connect

    K. RASMUSSEN; ET AL

    2001-01-01

    The authors discuss and apply extensions needed to treat multiblock copolymers within the mean field theoretical framework for microphase separation in diblock copolymer metals, originally due to Leibler. The mean field calculations are complemented by lattice Monte Carlo realizations using the bond fluctuation model. They find that the microphase separation transition occurs at larger {sub {chi}}N as the number of blocks in increased beyond two (i.e., beyond diblock), and that the characteristic length scale of the emerging morphology decreases as the number of blocks increases. The latter prediction is in qualitative agreement with published experimental results due to Sontak and co-workers for model multiblock poly(styrene-isoprene) systems and recent results due to Hjelm and co-workers for a segmented poly(ester-urethane) relevant to Los Alamos interests. Additionally, the mean field predictions and bond fluctuation realizations yield consistent results.

  5. Investigating QGP through Monte Carlo Jet Event Topology

    NASA Astrophysics Data System (ADS)

    Coulter, Jennifer

    2015-10-01

    Thrust, an infrared safe, perturbatively calculable event shape variable, has been used to explore the geometry of energy momentum flow in e+e- annihilation. The calculation of thrust, thrust major, and thrust minor is dictated by equations arising from QCD. Current QCD theory in e+e- predicts that thrust could have implications for determinations of the strong coupling constant and branching structure of collisions. In order to extend the work done in e+e- to apply to pp and PbPb collisions, analysis of Monte Carlo simulations was developed to create plots of thrust, thrust major, and thrust minor. Going forward, pp and PbPb thrust values from these simulations will be compared in order to study the effects of quenching and hopefully imply new information about quark-gluon plasma.

  6. Monte Carlo Modeling of High-Energy Film Radiography

    SciTech Connect

    Miller, A.C., Jr.; Cochran, J.L.; Lamberti, V.E.

    2003-03-28

    High-energy film radiography methods, adapted in the past to performing specific tasks, must now meet increasing demands to identify defects and perform critical measurements in a wide variety of manufacturing processes. Although film provides unequaled resolution for most components and assemblies, image quality must be enhanced with much more detailed information to identify problems and qualify features of interest inside manufactured items. The work described is concerned with improving current 9 MeV nondestructive practice by optimizing the important parameters involved in film radiography using computational methods. In order to follow important scattering effects produced by electrons, the Monte Carlo N-Particle (MCNP) transport code was used with advanced, highly parallel computer systems. The work has provided a more detailed understanding of latent image formation at high X-ray energies, and suggests that improvements can be made in our ability to identify defects and to obtain much more detail in images of fine features.

  7. HepMCAnalyser: A tool for Monte Carlo generator validation

    NASA Astrophysics Data System (ADS)

    Ay, C.; Johnert, S.; Katzy, J.; Qin, Zhonghua

    2010-04-01

    HepMCAnalyser is a tool for Monte Carlo (MC) generator validation and comparisons. It is a stable, easy-to-use and extendable framework allowing for easy access/integration to generator level analysis. It comprises a class library with benchmark physics processes to analyse MC generator HepMC output and to fill root histograms. A web-interface is provided to display all or selected histogramms, compare to references and validate the results based on Kolmogorov Tests. Steerable example programs can be used for event generation. The default steering is tuned to optimally align the distributions of the different MC generators. The tool will be used for MC generator validation by the Generator Services (GENSER) LCG project, e.g. for version upgrades. It is supported on the same platforms as the GENSER libraries and is already in use at ATLAS.

  8. Markov Chain Monte Carlo Bayesian Learning for Neural Networks

    NASA Technical Reports Server (NTRS)

    Goodrich, Michael S.

    2011-01-01

    Conventional training methods for neural networks involve starting al a random location in the solution space of the network weights, navigating an error hyper surface to reach a minimum, and sometime stochastic based techniques (e.g., genetic algorithms) to avoid entrapment in a local minimum. It is further typically necessary to preprocess the data (e.g., normalization) to keep the training algorithm on course. Conversely, Bayesian based learning is an epistemological approach concerned with formally updating the plausibility of competing candidate hypotheses thereby obtaining a posterior distribution for the network weights conditioned on the available data and a prior distribution. In this paper, we developed a powerful methodology for estimating the full residual uncertainty in network weights and therefore network predictions by using a modified Jeffery's prior combined with a Metropolis Markov Chain Monte Carlo method.

  9. Monte Carlo simulation of turnover processes in the lunar regolith

    NASA Technical Reports Server (NTRS)

    Arnold, J. R.

    1975-01-01

    A Monte Carlo model for the gardening of the lunar surface by meteoritic impact is described, and some representative results are given. The model accounts with reasonable success for a wide variety of properties of the regolith. The smoothness of the lunar surface on a scale of centimeters to meters, which was not reproduced in an earlier version of the model, is accounted for by the preferential downward movement of low-energy secondary particles. The time scale for filling lunar grooves and craters by this process is also derived. The experimental bombardment ages (about 4 x 10 to the 8th yr for spallogenic rare gases, about 10 to the 9th yr for neutron capture Gd and Sm isotopes) are not reproduced by the model. The explanation is not obvious.

  10. New features of the Monte-Carlo code MOCADI

    NASA Astrophysics Data System (ADS)

    Iwasa, N.; Weick, H.; Geissel, H.

    2011-04-01

    MOCADI, the Monte-Carlo code for tracking of ions in ion-optical systems with non-Liouvillian elements, has been extended. Accurate atomic and nuclear interactions are taken into account when ions penetrate gaseous and solid matter placed within the ion-optical system. The new features of MOCADI are described in this article with practical examples which demonstrate the new possibilities, such as new event-generators for targets and spontaneous nuclear decay, the option of atomic-charge state fluctuation in matter, loops for multi-turn ion-optical systems and a graphical user interface for easier operating and control of the program. Experiments for investigation of nuclear structure and reactions with ions circulating in a storage ring can now be ideally studied with MOCADI.

  11. Quantum Monte Carlo simulations with tensor-network states

    NASA Astrophysics Data System (ADS)

    Song, Jeong Pil; Clay, R. T.

    2011-03-01

    Matrix-product states, generated by the density-matrix renormalization group method, are among the most powerful methods for simulation of quasi-one dimensional quantum systems. Direct application of a matrix-product state representation fails for two dimensional systems, although a number of tensor-network states have been proposed to generalize the concept for two dimensions. We introduce a useful approximate method replacing a 4-index tensor by two matrices in order to contract tensors in two dimensions. We use this formalism as a basis for variational quantum Monte Carlo, optimizing the matrix elements stochastically. We present results on a two dimensional spinless fermion model including nearest- neighbor Coulomb interactions, and determine the critical Coulomb interaction for the charge density wave state by finite size scaling. This work was supported by the Department of Energy grant DE-FG02-06ER46315.

  12. Monte Carlo Collision method for low temperature plasma simulation

    NASA Astrophysics Data System (ADS)

    Taccogna, Francesco

    2015-01-01

    This work shows the basic foundation of the particle-based representation of low temperature plasma description. In particular, the Monte Carlo Collision (MCC) recipe has been described for the case of electron-atom and ion-atom collisions. The model has been applied to the problem of plasma plume expansion from an electric Hall-effect type thruster. The presence of low energy secondary electrons from electron-atom ionization on the electron energy distribution function (EEDF) have been identified in the first 3 mm from the exit plane where, due to the azimuthal heating the ionization continues to play an important role. In addition, low energy charge-exchange ions from ion-atom electron transfer collisions are evident in the ion energy distribution functions (IEDF) 1 m from the exit plane.

  13. Monte Carlo simulations for optimization of neutron shielding concrete

    NASA Astrophysics Data System (ADS)

    Piotrowski, Tomasz; Tefelski, Dariusz; Polański, Aleksander; Skubalski, Janusz

    2012-06-01

    Concrete is one of the main materials used for gamma and neutron shielding. While in case of gamma rays an increase in density is usually efficient enough, protection against neutrons is more complex. The aim of this paper is to show the possibility of using the Monte Carlo codes for evaluation and optimization of concrete mix to reach better neutron shielding. Two codes (MCNPX and SPOT — written by authors) were used to simulate neutron transport through a wall made of different concretes. It is showed that concrete of higher compressive strength attenuates neutrons more effectively. The advantage of heavyweight concrete (with barite aggregate), usually used for gamma shielding, over the ordinary concrete was not so clear. Neutron shielding depends on many factors e.g. neutron energy, barrier thickness and atomic composition. All this makes a proper design of concrete as a very important issue for nuclear power plant safety assurance.

  14. Monte Carlo simulation of homopolymer melts in plane Poiseuille flow

    NASA Astrophysics Data System (ADS)

    Gleiman, Seth S.; Dorgan, John R.

    2000-04-01

    A special biased Monte Carlo algorithm is used to study flow of homopolymer melts between neutral, hard walls on a fcc lattice at full occupancy (φ=1). A random number biasing technique is developed to mimic slot flow of a melt; the biasing method preferentially moves the chains in the direction of flow. System properties including velocity profiles, chain-end density distributions, average radii of gyration, and end-to-end vector order parameters are investigated as functions of chain length and biasing parameter. Chain connectivity leads to non-Newtonian flow behavior evidenced as velocity profile blunting. Observation suggests a relationship between the logarithm of the biasing parameter and the pressure drop. Based on the prescribed biasing profile, it is shown that flow causes greater chain deformation for longer chains (N=64,256) than for smaller chains (N=16). Findings also include the ordering of chains with end-to-end vectors aligned with respect to the flow direction.

  15. Stabilized multilevel Monte Carlo method for stiff stochastic differential equations

    NASA Astrophysics Data System (ADS)

    Abdulle, Assyr; Blumenthal, Adrian

    2013-10-01

    A multilevel Monte Carlo (MLMC) method for mean square stable stochastic differential equations with multiple scales is proposed. For such problems, that we call stiff, the performance of MLMC methods based on classical explicit methods deteriorates because of the time step restriction to resolve the fastest scales that prevents to exploit all the levels of the MLMC approach. We show that by switching to explicit stabilized stochastic methods and balancing the stabilization procedure simultaneously with the hierarchical sampling strategy of MLMC methods, the computational cost for stiff systems is significantly reduced, while keeping the computational algorithm fully explicit and easy to implement. Numerical experiments on linear and nonlinear stochastic differential equations and on a stochastic partial differential equation illustrate the performance of the stabilized MLMC method and corroborate our theoretical findings.

  16. Monte Carlo modeling of spallation targets containing uranium and americium

    NASA Astrophysics Data System (ADS)

    Malyshkin, Yury; Pshenichnov, Igor; Mishustin, Igor; Greiner, Walter

    2014-09-01

    Neutron production and transport in spallation targets made of uranium and americium are studied with a Geant4-based code MCADS (Monte Carlo model for Accelerator Driven Systems). A good agreement of MCADS results with experimental data on neutron- and proton-induced reactions on 241Am and 243Am nuclei allows to use this model for simulations with extended Am targets. It was demonstrated that MCADS model can be used for calculating the values of critical mass for 233,235U, 237Np, 239Pu and 241Am. Several geometry options and material compositions (U, U + Am, Am, Am2O3) are considered for spallation targets to be used in Accelerator Driven Systems. All considered options operate as deep subcritical targets having neutron multiplication factor of k∼0.5. It is found that more than 4 kg of Am can be burned in one spallation target during the first year of operation.

  17. Monte Carlo mitochondrial dosimetry and microdosimetry of 131I.

    PubMed

    Carrillo-Cázares, Tomás A; Torres-García, Eugenio

    2013-01-01

    A mitochondrion is an organelle found in most eukaryotic cells, which produces most of the energy needed by a living cell. It has been shown that ionising radiation causes mitochondrial damage leading to apoptosis or cell death. The aim of this work was to calculate, by Monte Carlo simulation, the specific energy (z) into the mitochondria, due to Auger electrons, conversion electrons and beta emission from (131)I, where the radionuclide was carried by a vector to the cell surface and the surrounding environment. A concentric spherical geometry represents a cell and its nucleus. Three different volumes were used to represent the mitochondria; they were placed in random positions within the cytoplasm. The z produced by a single event is due to low-energy electrons (76 %) and beta particles (24 %) and the mitochondria receive a total mean z two orders of magnitude higher than that of the cell nucleus. PMID:22826354

  18. Correlated wavefunction quantum Monte Carlo approach to solids

    SciTech Connect

    Louie, S.G.

    1992-10-01

    A method for calculating the electronic and structural properties of solids using correlated wavefunctions together with quantum Monte Carlo techniques is described. The approach retains the exact Coulomb interaction between the electrons and employs a many-electron wavefunction of the Jastrow-Slater form. Several examples are given to illustrate the utility of the method. Topics discussed include the cohesive properties of bulk semiconductors, the magnetic-field- induced Wigner crystal in two dimensions, and the magnetic structure of bcc hydrogen. Landau level mixing is shown to be important in determining the transition between the fractional quantum Hall liquid and the Wigner crystal. Information on electron correlations such as the pair correlation functions which are not accessible to one- electron theories is also obtained. 24 refs, 5 figs, 1 tab.

  19. The neutron instrument Monte Carlo library MCLIB: Recent developments

    SciTech Connect

    Seeger, P.A.; Daemen, L.L.; Hjelm, R.P. Jr.; Thelliez, T.G.

    1998-12-31

    A brief review is given of the developments since the ICANS-XIII meeting made in the neutron instrument design codes using the Monte Carlo library MCLIB. Much of the effort has been to assure that the library and the executing code MC{_}RUN connect efficiently with the World Wide Web application MC-WEB as part of the Los Alamos Neutron Instrument Simulation Package (NISP). Since one of the most important features of MCLIB is its open structure and capability to incorporate any possible neutron transport or scattering algorithm, this document describes the current procedure that would be used by an outside user to add a feature to MCLIB. Details of the calling sequence of the core subroutine OPERATE are discussed, and questions of style are considered and additional guidelines given. Suggestions for standardization are solicited, as well as code for new algorithms.

  20. Monte Carlo simulations of ABC stacked kagome lattice films.

    PubMed

    Yerzhakov, H V; Plumer, M L; Whitehead, J P

    2016-05-18

    Properties of films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy in the interior layers is explored. The spin structure at the surface is shown to be different from that of the bulk 3D fcc system, where surface axial anisotropy tends to align spins along the surface [1 1 1] normal axis. This alignment then propagates only weakly to the interior layers through exchange coupling. Results are shown for the specific heat, magnetization and sub-lattice order parameters for both surface and interior spins in three and six layer films as a function of increasing axial surface anisotropy. Relevance to the exchange bias phenomenon in IrMn3 films is discussed. PMID:27092744