Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Molecules and Solids
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Chang, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Morales, M. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2016-11-10
We propose a method of implementing projected wave functions for second-quantized auxiliary-field quantum Monte Carlo (AFQMC) techniques. The method is based on expressing the two-body projector as one-body terms coupled to binary Ising fields. To benchmark the method, we choose to study the two-dimensional (2D) one-band Hubbard model with repulsive interactions using the constrained-path MC (CPMC). The CPMC uses a trial wave function to guide the random walks so that the so-called fermion sign problem can be eliminated. The trial wave function also serves as the importance function in Monte Carlo sampling. As such, the quality of the trial wave function has a direct impact to the efficiency and accuracy of the simulations.
Study of Atoms and Molecules with Auxiliary-Field Quantum Monte Carlo
Purwanto, Wirawan; Suewattana, Malliga; Krakauer, Henry; Zhang, Shiwei; Walter, Eric J.
2006-03-01
We study the ground-state properties of second-row atoms and molecules using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This method projects the many-body ground state from a trial wave function by means of random walks in the Slater-determinant space. We use a single Slater-determinant trial wave function obtained from density-functional theory (DFT) or Hartree-Fock (HF) calculations. The calculations were done with a plane-wave basis and supercells with periodic boundary condition. We investigate the finite-size effects and the accuracy of pseudopotentials within DFT, HF, and AF QMC frameworks. Pseudopotentials generated from both LDA (OPIUM) and HF are employed. We find that the many-body QMC calculations show a greater sensitivity to the accuracy of the pseudopotentials. With reliable pseudopotentials, the ionization potentials and dissociation energies obtained using AF QMC are in excellent agreement with the experimental results. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003) http://opium.sourceforge.net I. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester, J. Chem. Phys. 114, 7790 (2001)
Motta, Mario; Zhang, Shiwei
2017-11-14
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.
Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Systems, the Final Report
Energy Technology Data Exchange (ETDEWEB)
Chang, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2017-11-07
In this final report, we present preliminary results of ground state phases of interacting spinless Dirac fermions. The name "Dirac fermion" originates from the fact that low-energy excitations of electrons hopping on the honeycomb lattice are described by a relativistic Dirac equation. Dirac fermions have received much attention particularly after the seminal work of Haldale1 which shows that the quantum Hall physics can be realized on the honeycomb lattice without magnetic fields. Haldane's work later becomes the foundation of topological insulators (TIs). While the physics of TIs is based largely on spin-orbit coupled non-interacting electrons, it was conjectured that topological insulators can be induced by strong correlations alone.
Quantum Monte Carlo approaches for correlated systems
Becca, Federico
2017-01-01
Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book provides a comprehensive introduction to state-of-the-art quantum Monte Carlo techniques relevant for applications in correlated systems. Providing a clear overview of variational wave functions, and featuring a detailed presentation of stochastic samplings including Markov chains and Langevin dynamics, which are developed into a discussion of Monte Carlo methods. The variational technique is described, from foundations to a detailed description of its algorithms. Further topics discussed include optimisation techniques, real-time dynamics and projection methods, including Green's function, reptation and auxiliary-field Monte Carlo, from basic definitions to advanced algorithms for efficient codes, and the book concludes with recent developments on the continuum space. Quantum Monte Carlo Approaches for Correlated Systems provides an extensive reference ...
Sampling general N-body interactions with auxiliary fields
Körber, C.; Berkowitz, E.; Luu, T.
2017-09-01
We present a general auxiliary field transformation which generates effective interactions containing all possible N-body contact terms. The strength of the induced terms can analytically be described in terms of general coefficients associated with the transformation and thus are controllable. This transformation provides a novel way for sampling 3- and 4-body (and higher) contact interactions non-perturbatively in lattice quantum Monte Carlo simulations. As a proof of principle, we show that our method reproduces the exact solution for a two-site quantum mechanical problem.
Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models
Sato, Toshihiro; Assaad, Fakher F.; Grover, Tarun
2018-03-01
The absence of the negative sign problem in quantum Monte Carlo simulations of spin and fermion systems has different origins. World-line based algorithms for spins require positivity of matrix elements whereas auxiliary field approaches for fermions depend on symmetries such as particle-hole symmetry. For negative-sign-free spin and fermionic systems, we show that one can formulate a negative-sign-free auxiliary field quantum Monte Carlo algorithm that allows Kondo coupling of fermions with the spins. Using this general approach, we study a half-filled Kondo lattice model on the honeycomb lattice with geometric frustration. In addition to the conventional Kondo insulator and antiferromagnetically ordered phases, we find a partial Kondo screened state where spins are selectively screened so as to alleviate frustration, and the lattice rotation symmetry is broken nematically.
Novel Quantum Monte Carlo Approaches for Quantum Liquids
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
Computation within the auxiliary field approach
Baeurle, S A
2003-01-01
Recently, the classical auxiliary field methodology has been developed as a new simulation technique for performing calculations within the framework of classical statistical mechanics. Since the approach suffers from a sign problem, a judicious choice of the sampling algorithm, allowing a fast statistical convergence and an efficient generation of field configurations, is of fundamental importance for a successful simulation. In this paper we focus on the computational aspects of this simulation methodology. We introduce two different types of algorithms, the single-move auxiliary field Metropolis Monte Carlo algorithm and two new classes of force-based algorithms, which enable multiple-move propagation. In addition, to further optimize the sampling, we describe a preconditioning scheme, which permits to treat each field degree of freedom individually with regard to the evolution through the auxiliary field configuration space. Finally, we demonstrate the validity and assess the competitiveness of these algo...
Auxiliary-Field Quantum Monte Carlo Method for Strongly Paired Fermions
2011-12-07
possible full contractions, 〈W |BCS〉 = detA , (15) where the elements of the N2 × N2 matrix A are the Anm of Eq. (14). The overlap, Eq. (15), is...positive when, as in the standard singlet paired BCS solutions, fk 0. We write detA = det[BB†], where B† is the Hermitian conjugate matrix of B and the
Metropolis Methods for Quantum Monte Carlo Simulations
Ceperley, D. M.
2003-01-01
Since its first description fifty years ago, the Metropolis Monte Carlo method has been used in a variety of different ways for the simulation of continuum quantum many-body systems. This paper will consider some of the generalizations of the Metropolis algorithm employed in quantum Monte Carlo: Variational Monte Carlo, dynamical methods for projector monte carlo ({\\it i.e.} diffusion Monte Carlo with rejection), multilevel sampling in path integral Monte Carlo, the sampling of permutations, ...
Hybrid mesons with auxiliary fields
International Nuclear Information System (INIS)
Buisseret, F.; Mathieu, V.
2006-01-01
Hybrid mesons are exotic mesons in which the color field is not in the ground state. Their understanding deserves interest from a theoretical point of view, because it is intimately related to nonperturbative aspects of QCD. Moreover, it seems that some recently detected particles, such as the π 1 (1600) and the Y(4260), are serious hybrid candidates. In this work, we investigate the description of such exotic hadrons by applying the auxiliary fields technique (also known as the einbein field method) to the widely used spinless Salpeter Hamiltonian with appropriate linear confinement. Instead of the usual numerical resolution, this technique allows to find simplified analytical mass spectra and wave functions of the Hamiltonian, which still lead to reliable qualitative predictions. We analyse and compare two different descriptions of hybrid mesons, namely a two-body q system with an excited flux tube, or a three-body qg system. We also compute the masses of the 1 -+ hybrids. Our results are shown to be in satisfactory agreement with lattice QCD and other effective models. (orig.)
Off-diagonal expansion quantum Monte Carlo.
Albash, Tameem; Wagenbreth, Gene; Hen, Itay
2017-12-01
We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.
Off-diagonal expansion quantum Monte Carlo
Albash, Tameem; Wagenbreth, Gene; Hen, Itay
2017-12-01
We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.
Quantum Monte Carlo calculations with chiral effective field theory interactions
Energy Technology Data Exchange (ETDEWEB)
Tews, Ingo
2015-10-12
The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By
Monte Carlo methods in AB initio quantum chemistry quantum Monte Carlo for molecules
Lester, William A; Reynolds, PJ
1994-01-01
This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are: Clear exposition of the basic theory at a level to facilitate independent study. Discussion of the various versions of the theory: diffusion Monte Carlo, Green's function Monte Carlo, and release n
No-compromise reptation quantum Monte Carlo
International Nuclear Information System (INIS)
Yuen, W K; Farrar, Thomas J; Rothstein, Stuart M
2007-01-01
Since its publication, the reptation quantum Monte Carlo algorithm of Baroni and Moroni (1999 Phys. Rev. Lett. 82 4745) has been applied to several important problems in physics, but its mathematical foundations are not well understood. We show that their algorithm is not of typical Metropolis-Hastings type, and we specify conditions required for the generated Markov chain to be stationary and to converge to the intended distribution. The time-step bias may add up, and in many applications it is only the middle of a reptile that is the most important. Therefore, we propose an alternative, 'no-compromise reptation quantum Monte Carlo' to stabilize the middle of the reptile. (fast track communication)
Applications of Maxent to quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Silver, R.N.; Sivia, D.S.; Gubernatis, J.E. (Los Alamos National Lab., NM (USA)); Jarrell, M. (Ohio State Univ., Columbus, OH (USA). 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.
New set of auxiliary fields for supergravity theories
International Nuclear Information System (INIS)
Oliveira Rivelles, V. de.
1983-02-01
A brief introduction on supersymmetry is given. The problems with the obtainment of the auxiliary fields in supergravity theories are discussed, after a short presentation of the supersymmetry algebra representations. (L.C.) [pt
Elimination of the auxiliary fields in the antifield formalism
International Nuclear Information System (INIS)
Henneaux, M.
1990-01-01
The problem of the elimination of the auxiliary fields in the path integral quantization of gauge theories is investigated in the context of the antifield formalism. It is shown that gauge fixing fermions can be found such that: (i) the auxiliary fields remain auxiliary after gauge fixing; and (ii) the gauge fixed actions obtained by eliminating the auxiliary fields before or after writing down the path integral coincide. The contribution of the auxiliary fields to the integration measure is also discussed. These results are applied (i) to the problem of the equivalence between the lagrangian and hamiltonian path integral formulations; and (ii) to the problem of the elimination of the second class constraints in the hamiltonian formalism. (orig.)
A Field-Theoretical Approach to the P vs. NP Problem via the Phase Sign of Quantum Monte Carlo
Directory of Open Access Journals (Sweden)
Andrei T. Patrascu
2017-10-01
Full Text Available I present here a new method that allows the introduction of a discrete auxiliary symmetry in a theory in such a way that the eigenvalue spectrum of the fermion functional determinant is made up of complex conjugated pairs. The method implies a particular way of introducing and integrating over auxiliary fields related to a set of artificial shift symmetries. Gauge fixing the artificial continuous shift symmetries in the direct and dual sectors leads to the appearance of direct and dual Becchi–Rouet–Stora–Tyutin (BRST-type global symmetries and of a symplectic structure over the field space. Such a method may allow the extension of the applicability of quantum Monte Carlo methods to some problems plagued by the fermionic sign problem.
Diffusion quantum Monte Carlo for molecules
International Nuclear Information System (INIS)
Lester, W.A. Jr.
1986-07-01
A quantum mechanical Monte Carlo method has been used for the treatment of molecular problems. The imaginary-time Schroedinger equation written with a shift in zero energy [E/sub T/ - V(R)] can be interpreted as a generalized diffusion equation with a position-dependent rate or branching term. Since diffusion is the continuum limit of a random walk, one may simulate the Schroedinger equation with a function psi (note, not psi 2 ) as a density of ''walks.'' The walks undergo an exponential birth and death as given by the rate term. 16 refs., 2 tabs
Projector Quantum Monte Carlo without minus-sign problem
Frick, M.; Raedt, H. De
Quantum Monte Carlo techniques often suffer from the so-called minus-sign problem. This paper explores a possibility to circumvent this fundamental problem by combining the Projector Quantum Monte Carlo method with the variational principle. Results are presented for the two-dimensional Hubbard
Quantum Monte Carlo method for attractive Coulomb potentials
Kole, J.S.; Raedt, H. De
2001-01-01
Starting from an exact lower bound on the imaginary-time propagator, we present a path-integral quantum Monte Carlo method that can handle singular attractive potentials. We illustrate the basic ideas of this quantum Monte Carlo algorithm by simulating the ground state of hydrogen and helium.
Quantum Monte Carlo Endstation for Petascale Computing
Energy Technology Data Exchange (ETDEWEB)
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
Quantum Monte Carlo for atoms and molecules
International Nuclear Information System (INIS)
Barnett, R.N.
1989-11-01
The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H 2 , LiH, Li 2 , and H 2 O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li 2 , and H 2 O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations, the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions
Revisiting the hybrid quantum Monte Carlo method for Hubbard and electron-phonon models
Beyl, Stefan; Goth, Florian; Assaad, Fakher F.
2018-02-01
A unique feature of the hybrid quantum Monte Carlo (HQMC) method is the potential to simulate negative sign free lattice fermion models with subcubic scaling in system size. Here we will revisit the algorithm for various models. We will show that for the Hubbard model the HQMC suffers from ergodicity issues and unbounded forces in the effective action. Solutions to these issues can be found in terms of a complexification of the auxiliary fields. This implementation of the HQMC that does not attempt to regularize the fermionic matrix so as to circumvent the aforementioned singularities does not outperform single spin flip determinantal methods with cubic scaling. On the other hand we will argue that there is a set of models for which the HQMC is very efficient. This class is characterized by effective actions free of singularities. Using the Majorana representation, we show that models such as the Su-Schrieffer-Heeger Hamiltonian at half filling and on a bipartite lattice belong to this class. For this specific model subcubic scaling is achieved.
Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations
Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias
2015-01-01
Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.
Quantum Monte Carlo on graphical processing units
Anderson, Amos G.; Goddard, William A.; Schröder, Peter
2007-08-01
Quantum Monte Carlo (QMC) is among the most accurate methods for solving the time independent Schrödinger equation. Unfortunately, the method is very expensive and requires a vast array of computing resources in order to obtain results of a reasonable convergence level. On the other hand, the method is not only easily parallelizable across CPU clusters, but as we report here, it also has a high degree of data parallelism. This facilitates the use of recent technological advances in Graphical Processing Units (GPUs), a powerful type of processor well known to computer gamers. In this paper we report on an end-to-end QMC application with core elements of the algorithm running on a GPU. With individual kernels achieving as much as 30× speed up, the overall application performs at up to 6× faster relative to an optimized CPU implementation, yet requires only a modest increase in hardware cost. This demonstrates the speedup improvements possible for QMC in running on advanced hardware, thus exploring a path toward providing QMC level accuracy as a more standard tool. The major current challenge in running codes of this type on the GPU arises from the lack of fully compliant IEEE floating point implementations. To achieve better accuracy we propose the use of the Kahan summation formula in matrix multiplications. While this drops overall performance, we demonstrate that the proposed new algorithm can match CPU single precision.
Pseudopotentials for quantum-Monte-Carlo-calculations
International Nuclear Information System (INIS)
Burkatzki, Mark Thomas
2008-01-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
Understanding quantum tunneling using diffusion Monte Carlo simulations
Inack, E. M.; Giudici, G.; Parolini, T.; Santoro, G.; Pilati, S.
2018-03-01
In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent quantum-tunneling time, i.e., as 1 /Δ2 , where Δ is the tunneling gap. Since incoherent quantum tunneling is employed by quantum annealers (QAs) to solve optimization problems, this result suggests that there is no quantum advantage in using QAs with respect to quantum Monte Carlo (QMC) simulations. A counterexample is the recently introduced shamrock model (Andriyash and Amin, arXiv:1703.09277), where topological obstructions cause an exponential slowdown of the PIMC tunneling dynamics with respect to incoherent quantum tunneling, leaving open the possibility for potential quantum speedup, even for stoquastic models. In this work we investigate the tunneling time of projective QMC simulations based on the diffusion Monte Carlo (DMC) algorithm without guiding functions, showing that it scales as 1 /Δ , i.e., even more favorably than the incoherent quantum-tunneling time, both in a simple ferromagnetic system and in the more challenging shamrock model. However, a careful comparison between the DMC ground-state energies and the exact solution available for the transverse-field Ising chain indicates an exponential scaling of the computational cost required to keep a fixed relative error as the system size increases.
Molecular dynamics algorithms for quantum Monte Carlo methods
Miura, Shinichi
2009-11-01
In the present Letter, novel molecular dynamics methods compatible with corresponding quantum Monte Carlo methods are developed. One is a variational molecular dynamics method that is a molecular dynamics analog of quantum variational Monte Carlo method. The other is a variational path integral molecular dynamics method, which is based on the path integral molecular dynamics method for finite temperature systems by Tuckerman et al. [M. Tuckerman, B.J. Berne, G.J. Martyna, M.L. Klein, J. Chem. Phys. 99 (1993) 2796]. These methods are applied to model systems including the liquid helium-4, demonstrated to work satisfactorily for the tested ground state calculations.
Monte Carlo simulation of quantum statistical lattice models
Raedt, Hans De; Lagendijk, Ad
1985-01-01
In this article we review recent developments in computational methods for quantum statistical lattice problems. We begin by giving the necessary mathematical basis, the generalized Trotter formula, and discuss the computational tools, exact summations and Monte Carlo simulation, that will be used
Closed-shell variational quantum Monte Carlo simulation for the ...
African Journals Online (AJOL)
Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code. ... From our result, though the VQMC method showed much fluctuation, the technique calculated the electric dipole moment of hydrazine molecule as 2.0 D, which is in closer ...
Monte Carlo studies of nuclei and quantum liquid drops
Energy Technology Data Exchange (ETDEWEB)
Pandharipande, V.R.; Pieper, S.C.
1989-01-01
The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs.
Monte Carlo studies of nuclei and quantum liquid drops
International Nuclear Information System (INIS)
Pandharipande, V.R.; Pieper, S.C.
1989-01-01
The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs
closed-shell variational quantum monte carlo simulation for the ...
African Journals Online (AJOL)
Vincent
presented. The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock. (RHF) scheme. The components dependence of the electric dipole moment from the QMC technique is studied with a single determinant Slater-Jastrow trial wave-function obtained from the ...
Monte Carlo techniques for real-time quantum dynamics
International Nuclear Information System (INIS)
Dowling, Mark R.; Davis, Matthew J.; Drummond, Peter D.; Corney, Joel F.
2007-01-01
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
Chemical accuracy from quantum Monte Carlo for the benzene dimer
Energy Technology Data Exchange (ETDEWEB)
Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Department of Earth Science and Thomas Young Centre, University College London, London WC1E 6BT (United Kingdom); Cohen, R. E. [London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom and Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015 (United States)
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.
Quantum Monte Carlo simulations for high-Tc superconductors
International Nuclear Information System (INIS)
Muramatsu, A.; Dopf, G.; Wagner, J.; Dieterich, P.; Hanke, W.
1992-01-01
Quantum Monte Carlo simulations for a multi-band model of high-Tc superconductors are reviewed with special emphasis on the comparison of different observabels with experiments. It is shown that a give parameter set of the three-band Hubbard model leads to a consistent description of normal-state propteries as well as pairing correlation function for the copper-oxide superconductors as a function of doping and temperature. (orig.)
Multiparameter estimation along quantum trajectories with sequential Monte Carlo methods
Ralph, Jason F.; Maskell, Simon; Jacobs, Kurt
2017-11-01
This paper proposes an efficient method for the simultaneous estimation of the state of a quantum system and the classical parameters that govern its evolution. This hybrid approach benefits from efficient numerical methods for the integration of stochastic master equations for the quantum system, and efficient parameter estimation methods from classical signal processing. The classical techniques use sequential Monte Carlo (SMC) methods, which aim to optimize the selection of points within the parameter space, conditioned by the measurement data obtained. We illustrate these methods using a specific example, an SMC sampler applied to a nonlinear system, the Duffing oscillator, where the evolution of the quantum state of the oscillator and three Hamiltonian parameters are estimated simultaneously.
Continuous-time quantum Monte Carlo impurity solvers
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
Infinite variance in fermion quantum Monte Carlo calculations
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.
Engineering local optimality in quantum Monte Carlo algorithms
Pollet, Lode; Van Houcke, Kris; Rombouts, Stefan M. A.
2007-08-01
Quantum Monte Carlo algorithms based on a world-line representation such as the worm algorithm and the directed loop algorithm are among the most powerful numerical techniques for the simulation of non-frustrated spin models and of bosonic models. Both algorithms work in the grand-canonical ensemble and can have a winding number larger than zero. However, they retain a lot of intrinsic degrees of freedom which can be used to optimize the algorithm. We let us guide by the rigorous statements on the globally optimal form of Markov chain Monte Carlo simulations in order to devise a locally optimal formulation of the worm algorithm while incorporating ideas from the directed loop algorithm. We provide numerical examples for the soft-core Bose-Hubbard model and various spin- S models.
Monte Carlo simulation of a noisy quantum channel with memory.
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.
Quantum Monte Carlo study of the Rabi-Hubbard model
Flottat, Thibaut; Hébert, Frédéric; Rousseau, Valéry G.; Batrouni, George Ghassan
2016-10-01
We study, using quantum Monte Carlo (QMC) simulations, the ground state properties of a one dimensional Rabi-Hubbard model. The model consists of a lattice of Rabi systems coupled by a photon hopping term between near neighbor sites. For large enough coupling between photons and atoms, the phase diagram generally consists of only two phases: a coherent phase and a compressible incoherent one separated by a quantum phase transition (QPT). We show that, as one goes deeper in the coherent phase, the system becomes unstable exhibiting a divergence of the number of photons. The Mott phases which are present in the Jaynes-Cummings-Hubbard model are not observed in these cases due to the presence of non-negligible counter-rotating terms. We show that these two models become equivalent only when the detuning is negative and large enough, or if the counter-rotating terms are small enough
Quantum Monte Carlo method for models of molecular nanodevices
Arrachea, Liliana; Rozenberg, Marcelo J.
2005-07-01
We introduce a quantum Monte Carlo technique to calculate exactly at finite temperatures the Green function of a fermionic quantum impurity coupled to a bosonic field. While the algorithm is general, we focus on the single impurity Anderson model coupled to a Holstein phonon as a schematic model for a molecular transistor. We compute the density of states at the impurity in a large range of parameters, to demonstrate the accuracy and efficiency of the method. We also obtain the conductance of the impurity model and analyze different regimes. The results show that even in the case when the effective attractive phonon interaction is larger than the Coulomb repulsion, a Kondo-like conductance behavior might be observed.
Properties of reactive oxygen species by quantum Monte Carlo.
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(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.
Monte Carlo simulations of quantum systems on massively parallel supercomputers
International Nuclear Information System (INIS)
Ding, H.Q.
1993-01-01
A large class of quantum physics applications uses operator representations that are discrete integers by nature. This class includes magnetic properties of solids, interacting bosons modeling superfluids and Cooper pairs in superconductors, and Hubbard models for strongly correlated electrons systems. This kind of application typically uses integer data representations and the resulting algorithms are dominated entirely by integer operations. The authors implemented an efficient algorithm for one such application on the Intel Touchstone Delta and iPSC/860. The algorithm uses a multispin coding technique which allows significant data compactification and efficient vectorization of Monte Carlo updates. The algorithm regularly switches between two data decompositions, corresponding naturally to different Monte Carlo updating processes and observable measurements such that only nearest-neighbor communications are needed within a given decomposition. On 128 nodes of Intel Delta, this algorithm updates 183 million spins per second (compared to 21 million on CM-2 and 6.2 million on a Cray Y-MP). A systematic performance analysis shows a better than 90% efficiency in the parallel implementation
Reduced Density Matrices in Full Configuration Interaction Quantum Monte Carlo
Overy, Catherine; Cleland, Deidre; Booth, George H.; Shepherd, James J.; Alavi, Ali
2013-03-01
Reduced density matrices are a powerful construct in quantum chemistry, providing a compact representation of highly multi-determinantal wavefunctions, from which the expectation values of important physical properties can be extracted, including multipole moments, polarizabilities and nuclear forces1,2. Full configuration interaction quantum Monte Carlo (FCIQMC)3 and its initiator extension (i-FCIQMC)4 perform a stochastic propagation of signed walkers within a space of Slater determinants to achieve FCI-quality energies without the need to store the complete wavefunction. We present here a method for a stochastic calculation of the 1- and 2-body reduced density matrices within the framework of (i)-FCIQMC, and apply this formulation to a range of archetypal molecular systems. Consideration is also given to the source and nature of systematic and stochastic error, and regimes to effectively alleviate these errors are discussed5. 1 P.-O. Löwdin, Phys. Rev. 97, 1474 (1955). 2 C. A. Coulson, Rev. Mod. Phys. 32, 170 (1960). 3 G. H. Booth, A. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 4 D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 5 D. Cleland, PhD thesis, University of Cambridge, 2012.
Quantum Monte Carlo for electronic structure: Recent developments and applications
International Nuclear Information System (INIS)
Rodriguez, M.M.S.; Lawrence Berkeley Lab., CA
1995-04-01
Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function's nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2 H and C 2 H 2 . The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included
Quantum Monte Carlo Calculations Applied to Magnetic Molecules
Energy Technology Data Exchange (ETDEWEB)
Engelhardt, Larry [Iowa State Univ., Ames, IA (United States)
2006-01-01
We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these
Pure spinors as auxiliary fields in the ten-dimensional supersymmetric Yang-Mills theory
International Nuclear Information System (INIS)
Nilsson, B.E.W.
1986-01-01
A new way of introducing auxiliary fields into the ten-dimensional supersymmetric Yang-Mills theory is proposed. The auxiliary fields are commuting 'pure spinors' and constitute a non-linear realisation of the Lorentz group. This invalidates previous no-go theorems concerning the possibility of going off-shell in this theory. There seems to be a close relation between pure spinors and the concepts usually used in twistor theory. The non-Abelian theory can be constructed for all groups having pseudo-real representations. (author)
Mouhat, Félix; Sorella, Sandro; Vuilleumier, Rodolphe; Saitta, Antonino Marco; Casula, Michele
2017-06-13
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo solution of the electronic part with the path integral formalism for the quantum nuclear dynamics. On the one hand, the path integral molecular dynamics includes nuclear quantum effects by adding a set of fictitious classical particles (beads) aimed at reproducing nuclear quantum fluctuations via a harmonic kinetic term. On the other hand, variational quantum Monte Carlo can provide Born-Oppenheimer potential energy surfaces with a precision comparable to the most-advanced post-Hartree-Fock approaches, and with a favorable scaling with the system size. In order to cope with the intrinsic noise due to the stochastic nature of quantum Monte Carlo methods, we generalize the path integral molecular dynamics using a Langevin thermostat correlated according to the covariance matrix of quantum Monte Carlo nuclear forces. The variational parameters of the quantum Monte Carlo wave function are evolved during the nuclear dynamics, such that the Born-Oppenheimer potential energy surface is unbiased. Statistical errors on the wave function parameters are reduced by resorting to bead grouping average, which we show to be accurate and well-controlled. Our general algorithm relies on a Trotter breakup between the dynamics driven by ionic forces and the one set by the harmonic interbead couplings. The latter is exactly integrated, even in the presence of the Langevin thermostat, thanks to the mapping onto an Ornstein-Uhlenbeck process. This framework turns out to be also very efficient in the case of noiseless (deterministic) ionic forces. The new implementation is validated on the Zundel ion (H 5 O 2 + ) by direct comparison with standard path integral Langevin dynamics calculations made with a coupled cluster potential energy surface. Nuclear quantum effects are confirmed to be dominant over thermal effects well
Fast and accurate quantum Monte Carlo for molecular crystals.
Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Michaelides, Angelos
2018-02-20
Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods. Copyright © 2018 the Author(s). Published by PNAS.
Quantum Monte Carlo studies of superfluid Fermi gases
International Nuclear Information System (INIS)
Chang, S.Y.; Pandharipande, V.R.; Carlson, J.; Schmidt, K.E.
2004-01-01
We report results of quantum Monte Carlo calculations of the ground state of dilute Fermi gases with attractive short-range two-body interactions. The strength of the interaction is varied to study different pairing regimes which are characterized by the product of the s-wave scattering length and the Fermi wave vector, ak F . We report results for the ground-state energy, the pairing gap Δ, and the quasiparticle spectrum. In the weak-coupling regime, 1/ak F FG . When a>0, the interaction is strong enough to form bound molecules with energy E mol . For 1/ak F > or approx. 0.5, we find that weakly interacting composite bosons are formed in the superfluid gas with Δ and gas energy per particle approaching E mol /2. In this region, we seem to have Bose-Einstein condensation (BEC) of molecules. The behavior of the energy and the gap in the BCS-to-BEC transition region, -0.5 F <0.5, is discussed
A valence force field-Monte Carlo algorithm for quantum dot growth modeling
DEFF Research Database (Denmark)
Barettin, Daniele; Kadkhodazadeh, Shima; Pecchia, Alessandro
2017-01-01
We present a novel kinetic Monte Carlo version for the atomistic valence force fields algorithm in order to model a self-assembled quantum dot growth process. We show our atomistic model is both computationally favorable and capture more details compared to traditional kinetic Monte Carlo models...
Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study
International Nuclear Information System (INIS)
Christov, Ivan P.
2016-01-01
In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.
Energy Technology Data Exchange (ETDEWEB)
Burkatzki, Mark Thomas
2008-07-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
Quantum Monte Carlo for electronic structure: Recent developments and applications
Energy Technology Data Exchange (ETDEWEB)
Rodriquez, Maria Milagos Soto [Lawrence Berkeley Lab. and Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
1995-04-01
Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C_{2}H and C_{2}H_{2}. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is
Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water
Gergely, John Robert
2009-01-01
Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…
Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters
Energy Technology Data Exchange (ETDEWEB)
Owen, R.K.
1990-12-01
Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.
Quantum Monte Carlo methods and lithium cluster properties
Energy Technology Data Exchange (ETDEWEB)
Owen, Richard Kent [Univ. of California, Berkeley, CA (United States)
1990-12-01
Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.
i QIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit
Huang, Li; Wang, Yilin; Meng, Zi Yang; Du, Liang; Werner, Philipp; Dai, Xi
2015-10-01
Quantum impurity solvers have a broad range of applications in theoretical studies of strongly correlated electron systems. Especially, they play a key role in dynamical mean-field theory calculations of correlated lattice models and realistic materials. Therefore, the development and implementation of efficient quantum impurity solvers is an important task. In this paper, we present an open source interacting quantum impurity solver toolkit (dubbed i QIST). This package contains several highly optimized quantum impurity solvers which are based on the hybridization expansion continuous-time quantum Monte Carlo algorithm, as well as some essential pre- and post-processing tools. We first introduce the basic principle of continuous-time quantum Monte Carlo algorithm and then discuss the implementation details and optimization strategies. The software framework, major features, and installation procedure for i QIST are also explained. Finally, several simple tutorials are presented in order to demonstrate the usage and power of i QIST.
Fracchia, F.; Filippi, Claudia; Amovilli, C.
2012-01-01
We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localized orbitals and designed to describe complex potential energy surfaces of molecular systems for use in quantum Monte Carlo (QMC). Inspired by the generalized valence bond formalism, we elaborate a
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
Floris, F.M.; Filippi, Claudia; Amovilli, C.
2014-01-01
We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to
Improved Green’s function measurement for hybridization expansion quantum Monte Carlo
Czech Academy of Sciences Publication Activity Database
Augustinský, Pavel; Kuneš, Jan
2013-01-01
Roč. 184, č. 9 (2013), s. 2119-2126 ISSN 0010-4655 Institutional support: RVO:68378271 Keywords : continuous time quantum Monte Carlo method * Green function estimator Subject RIV: BE - Theoretical Physics Impact factor: 2.407, year: 2013
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
Filippi, Claudia; Assaraf, R.; Moroni, S.
2016-01-01
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the
Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data
International Nuclear Information System (INIS)
Gubernatis, J.E.; Bonca, J.; Jarrell, M.
1995-01-01
We present brief description of how methods of Bayesian inference are used to obtain real frequency information by the analytic continuation of imaginary-time quantum Monte Carlo data. We present the procedure we used, which is due to R. K. Bryan, and summarize several bottleneck issues
Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures
Energy Technology Data Exchange (ETDEWEB)
Lang, Thomas C.
2010-12-16
In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases
Quantum Monte Carlo simulation for S=1 Heisenberg model with uniaxial anisotropy
International Nuclear Information System (INIS)
Tsukamoto, Mitsuaki; Batista, Cristian; Kawashima, Naoki
2007-01-01
We perform quantum Monte Carlo simulations for S=1 Heisenberg model with an uniaxial anisotropy. The system exhibits a phase transition as we vary the anisotropy and a long range order appears at a finite temperature when the exchange interaction J is comparable to the uniaxial anisotropy D. We investigate quantum critical phenomena of this model and obtain the line of the phase transition which approaches a power-law with logarithmic corrections at low temperature. We derive the form of logarithmic corrections analytically and compare it to our simulation results
International Nuclear Information System (INIS)
Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali
2014-01-01
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems
CPMC-Lab: A MATLAB package for Constrained Path Monte Carlo calculations
Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei
2014-12-01
We describe CPMC-Lab, a MATLAB program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in MATLAB with a graphical interface, using the Hubbard model as an example. The package can perform calculations in finite supercells in any dimensions, under periodic or twist boundary conditions. Importance sampling and all other algorithmic details of a total energy calculation are included and illustrated. This open-source tool allows users to experiment with various model and run parameters and visualize the results. It provides a direct and interactive environment to learn the method and study the code with minimal overhead for setup. Furthermore, the package can be easily generalized for auxiliary-field quantum Monte Carlo (AFQMC) calculations in many other models for correlated electron systems, and can serve as a template for developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies are carried out in one- and two-dimensional lattices on total energy, kinetic energy, potential energy, and charge- and spin-gaps.
Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project.
Energy Technology Data Exchange (ETDEWEB)
Kim, J; Ceperley, D M; Purwanto, W; Walter, E J; Krakauer, H; Zhang, S W; Kent, P.R. C; Hennig, R G; Umrigar, C; Bajdich, M; Kolorenc, J; Mitas, L
2008-10-01
Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting of the properties of matter from fundamental principles. By solving the Schrodinger equation through a stochastic projection, it achieves the greatest accuracy and reliability of methods available for physical systems containing more than a few quantum particles. QMC enjoys scaling favorable to quantum chemical methods, with a computational effort which grows with the second or third power of system size. This accuracy and scalability has enabled scientific discovery across a broad spectrum of disciplines. The current methods perform very efficiently at the terascale. The quantum Monte Carlo Endstation project is a collaborative effort among researchers in the field to develop a new generation of algorithms, and their efficient implementations, which will take advantage of the upcoming petaflop architectures. Some aspects of these developments are discussed here. These tools will expand the accuracy, efficiency and range of QMC applicability and enable us to tackle challenges which are currently out of reach. The methods will be applied to several important problems including electronic and structural properties of water, transition metal oxides, nanosystems and ultracold atoms.
Quantum Monte Carlo simulations of confined bosonic atoms in optical lattices
Wessel, Stefan; Alet, Fabien; Troyer, Matthias; Batrouni, G. George
2004-11-01
We study properties of ultracold bosonic atoms in one-, two-, and three-dimensional optical lattices by large scale quantum Monte Carlo simulations of the Bose-Hubbard model in parabolic confining potentials. Our results indicate that local properties of the atoms can be accessed by probing the system’s response to local potential perturbations. Furthermore, we show how the formation of Mott insulating regions is reflected in the momentum distribution of the atoms, amenable to experimental detection. We disprove previous claims concerning the relevance of fine structure in the momentum distribution function. Furthermore, we discuss limitations of local density approximations for confined systems, and demonstrate the absence of quantum criticality due to the inhomogenous potential. Instead, we show that quantum critical behavior can be observed in flat confining potentials. Our results indicate that the experimental detection of the Mott transition in moderately sized optical lattices would be significantly eased in flat confinement potentials.
International Nuclear Information System (INIS)
Sohnius, M.; West, P.
1982-01-01
The tensor calculus for the new alternative minimal auxiliary field formulation of N = 1 supergravity is given. It is used to construct the couplings of this formulation of supergravity to matter. These couplings are found to be different, in several respects to those of the old minimal formulation of N = 1 supergravity. (orig.)
Quantum Monte Carlo studies of a metallic spin-density wave transition
Energy Technology Data Exchange (ETDEWEB)
Gerlach, Max Henner
2017-01-20
Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
Vigor, W A; Spencer, J S; Bearpark, M J; Thom, A J W
2016-03-07
Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree-Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Vigor, W. A.; Bearpark, M. J. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Spencer, J. S. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thom, A. J. W. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)
2016-03-07
Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree–Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.
Anagnostopoulos, Konstantinos N; Hanada, Masanori; Nishimura, Jun; Takeuchi, Shingo
2008-01-18
We present the first Monte Carlo results for supersymmetric matrix quantum mechanics with 16 supercharges at finite temperature. The recently proposed nonlattice simulation enables us to include the effects of fermionic matrices in a transparent and reliable manner. The internal energy nicely interpolates the weak coupling behavior obtained by the high temperature expansion, and the strong coupling behavior predicted from the dual black-hole geometry. The Polyakov line asymptotes at low temperature to a characteristic behavior for a deconfined theory, suggesting the absence of a phase transition. These results provide highly nontrivial evidence for the gauge-gravity duality.
Quantum Monte Carlo for correlated out-of-equilibrium nanoelectronic devices
Profumo, Rosario E. V.; Groth, Christoph; Messio, Laura; Parcollet, Olivier; Waintal, Xavier
2015-06-01
We present a simple, general purpose, quantum Monte Carlo algorithm for out-of-equilibrium interacting nanoelectronic systems. It allows one to systematically compute the expansion of any physical observable (such as current or density) in powers of the electron-electron interaction coupling constant U . It is based on the out-of-equilibrium Keldysh Green's function formalism in real-time and corresponds to evaluating all the Feynman diagrams to a given order Un (up to n =15 in the present work). A key idea is to explicitly sum over the Keldysh indices in order to enforce the unitarity of the time evolution. The coefficients of the expansion can easily be obtained for long-time, stationary regimes, even at zero temperature. We then illustrate our approach with an application to the Anderson model, an archetype interacting mesoscopic system. We recover various results of the literature such as the spin susceptibility or the "Kondo ridge" in the current-voltage characteristics. In this case, we found the Monte Carlo free of the sign problem even at zero temperature, in the stationary regime and in absence of a particle-hole symmetry. The main limitation of the method is the lack of convergence of the expansion in U for large U , i.e., a mathematical property of the model rather than a limitation of the Monte Carlo algorithm. Standard extrapolation methods of divergent series can be used to evaluate the series in the strong correlation regime.
Harkless, J. A. W.; Rodriguez, J. H.; Mitas, L.; Lester, W. A.
2003-03-01
Single point calculations of the ground state electronic structure of peroxynitrite anion have been performed at the optimized cis geometry using the restricted Hartree-Fock (RHF), Møller Plesset second order perturbation theory (MP2), generalized gradient approximation density functional theory (GGA DFT) in the B3LYP form and two quantum Monte Carlo (QMC) methods, variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC). These calculations reveal differences in atomization energies estimated by B3LYP (287.03 kcal/mol), MP2 (290.84 kcal/mol), and DMC, 307.4(1.9) kcal/mol, as compared to experiment, 313(1) kcal/mol. The error associated with MP2 and B3LYP methods is attributed largely to differential recovery of correlation energies for neutral nitrogen and oxygen atoms relative to the oxygen and peroxynitrite anions. In addition, basis set studies were carried out to determine potential sources of error in MP2 and B3LYP valence energy values. Our studies indicate that MP2 and B3LYP valence energies are strongly dependent on the presence of diffuse functions for the negative ions O- and ONOO-.
Chandler, R.E.; Houtepen, A.J.; Nelson, J.; Vanmaekelbergh, D.A.M.
2007-01-01
A Monte Carlo model is developed for the hopping conductance in arrays of quantum dots (QDs). Hopping is simulated using a continuous time random walk algorithm, incorporating all possible transitions, and using a nonresonant electron-hopping rate based on broadening of the energy levels through quantum fluctuations. Arrays of identical QDs give rise to electronic conductance that depends strongly upon level filling. In the case of low charging energy, metal insulator transitions are observed...
Floris, F.; Filippi, Claudia; Amovilli, C.
2012-01-01
We present density functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the glutamic acid and glutamate ion in vacuo and in various dielectric continuum media within the polarizable continuum model (PCM). In DFT, we employ the integral equation formalism variant of PCM while, in
Fracchia, F.; Filippi, Claudia; Amovilli, C.
2014-01-01
We present here several novel features of our recently proposed Jastrow linear generalized valence bond (J-LGVB) wave functions, which allow a consistently accurate description of complex potential energy surfaces (PES) of medium-large systems within quantum Monte Carlo (QMC). In particular, we
Chandler, R.E.; Houtepen, A.J.; Nelson, J.; Vanmaekelbergh, D.A.M.
2007-01-01
A Monte Carlo model is developed for the hopping conductance in arrays of quantum dots (QDs). Hopping is simulated using a continuous time random walk algorithm, incorporating all possible transitions, and using a nonresonant electron-hopping rate based on broadening of the energy levels through
Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis.
Vrbik, Jan; Ospadov, Egor; Rothstein, Stuart M
2016-07-14
Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x'; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.
Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A.
2017-12-01
In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Filippi, Claudia, E-mail: c.filippi@utwente.nl [MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique CC 137-4, place Jussieu F-75252 Paris Cedex 05 (France); Moroni, Saverio, E-mail: moroni@democritos.it [CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)
2016-05-21
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.
Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus
Shulenburger, Luke; Baczewski, Andrew; Zhu, Zhen; Guan, Jie; Tomanek, David
2015-03-01
The electronic and optical properties of phosphorus depend strongly on the structural properties of the material. Given the limited experimental information on the structure of phosphorene, it is natural to turn to electronic structure calculations to provide this information. Unfortunately, given phosphorus' propensity to form layered structures bound by van der Waals interactions, standard density functional theory methods provide results of uncertain accuracy. Recently, it has been demonstrated that Quantum Monte Carlo (QMC) methods achieve high accuracy when applied to solids in which van der Waals forces play a significant role. In this talk, we will present QMC results from our recent calculations on black phosphorus, focusing on the structural and energetic properties of monolayers, bilayers and bulk structures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Energy Technology Data Exchange (ETDEWEB)
Clay, Raymond C. [Univ. of Illinois, Urbana, IL (United States); Mcminis, Jeremy [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); McMahon, Jeffrey M. [Univ. of Illinois, Urbana, IL (United States); Pierleoni, Carlo [Istituto Nazionale di Fisica Nucleare (INFN), L' aquila (Italy). Lab. Nazionali del Gran Sasso (INFN-LNGS); Ceperley, David M. [Univ. of Illinois, Urbana, IL (United States); Morales, Miguel A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2014-05-01
The ab initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both the liquid-liquid phase transition and the solid insulator-to-metal transition in dense hydrogen. To identify the most accurate functional for dense hydrogen applications, we systematically benchmark some of the most commonly used functionals using quantum Monte Carlo. By considering several measures of functional accuracy, we conclude that the van der Waals and hybrid functionals significantly outperform local density approximation and Perdew-Burke-Ernzerhof. We support these conclusions by analyzing the impact of functional choice on structural optimization in the molecular solid, and on the location of the liquid-liquid phase transition.
Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study
Masrour, R.; Jabar, A.
2018-05-01
The magnetic properties of diamond shaped graphene quantum dots have been investigated by varying their sizes with the Monte Carlo simulation. The magnetizations and magnetic susceptibilities have been studied with dilutions x (magnetic atom), several sizes L (carbon atom) and exchange interaction J between the magnetic atoms. The all magnetic susceptibilities have been situated at the transitions temperatures of each parameters. The obtained values increase when increases the values of x, L and J. The effect of exchanges interactions and crystal field on the magnetization has been discussed. The magnetic hysteresis cycles for several dilutions x, sizes L, exchange interactions J and temperatures T. The magnetic coercive increases with increasing the exchange interactions and decreases when the temperatures values increasing.
Constrained-path quantum Monte Carlo approach for non-yrast states within the shell model
Energy Technology Data Exchange (ETDEWEB)
Bonnard, J. [INFN, Sezione di Padova, Padova (Italy); LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France); Juillet, O. [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France)
2016-04-15
The present paper intends to present an extension of the constrained-path quantum Monte Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in the yrast case studied in a previous work, the formalism involves a variational symmetry-restored wave function assuming two central roles. First, it guides the underlying Brownian motion to improve the efficiency of the sampling. Second, it constrains the stochastic paths according to the phaseless approximation to control sign or phase problems that usually plague fermionic QMC simulations. Proof-of-principle results in the sd valence space are reported. They prove the ability of the scheme to offer remarkably accurate binding energies for both even- and odd-mass nuclei irrespective of the considered interaction. (orig.)
Linear-scaling evaluation of the local energy in quantum Monte Carlo
International Nuclear Information System (INIS)
Austin, Brian; Aspuru-Guzik, Alan; Salomon-Ferrer, Romelia; Lester, William A. Jr.
2006-01-01
For atomic and molecular quantum Monte Carlo calculations, most of the computational effort is spent in the evaluation of the local energy. We describe a scheme for reducing the computational cost of the evaluation of the Slater determinants and correlation function for the correlated molecular orbital (CMO) ansatz. A sparse representation of the Slater determinants makes possible efficient evaluation of molecular orbitals. A modification to the scaled distance function facilitates a linear scaling implementation of the Schmidt-Moskowitz-Boys-Handy (SMBH) correlation function that preserves the efficient matrix multiplication structure of the SMBH function. For the evaluation of the local energy, these two methods lead to asymptotic linear scaling with respect to the molecule size
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo.
Filippi, Claudia; Assaraf, Roland; Moroni, Saverio
2016-05-21
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.
Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A
2017-12-28
In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
Ma, Jie; Michaelides, Angelos; Alfè, Dario
2011-04-01
Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both Møller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of ˜25 meV. For coronene, DMC agrees well with MP2, giving an adsorption energy of ˜40 meV. For physisorbed hydrogen on graphene, DMC predicts a very small adsorption energy of only 5 ± 5 meV. Density functional theory (DFT) calculations with various exchange-correlation functionals, including van der Waals corrected functionals, predict a wide range of binding energies on all three systems. The present DMC results are a step toward filling the gap in accurate benchmark data on weakly bound systems. These results can help us to understand the performance of current DFT based methods, and may aid in the development of improved approaches.
Quantum Monte Carlo simulations of the Fermi-polaron problem and bosons with Gaussian interactions
Energy Technology Data Exchange (ETDEWEB)
Kroiss, Peter Michael
2017-02-01
This thesis deals with the application of current Quantum Monte Carlo algorithms to many-body systems of fermionic and bosonic species. The first part applies the diagrammatic Monte Carlo method to the Fermi polaron problem, a system of an impurity interacting resonantly with a homogeneous Fermi bath. It is numerically shown that the three particle-hole diagrams do not contribute significantly to the final answer in a quasi-two-dimensional setup, thus demonstrating a nearly perfect destructive interference of contributions in subspaces with higher-order particle-hole lines. Consequently, for strong-enough confinement in the third direction, the transition between the polaron and the molecule ground state is found to be in good agreement with the pure two-dimensional case and agrees very well with the one found by the wave-function approach in the two-particle-hole subspace. In three-dimensional Fermi-polaron systems with mass imbalance of impurity and bath atoms, polaron energy and quasiparticle residue can be accurately determined over a broad range of impurity masses. Furthermore, the spectral function of an imbalanced polaron demonstrates the stability of the quasiparticle and also allows us to locate the repulsive polaron as an excited state. The quantitative exactness of two-particle-hole wave functions is investigated, resulting in a relative lowering of polaronic energies in the mass-imbalance phase diagram. Tan's contact coefficient for the mass-balanced polaron system is found to be in good agreement with variational methods. Mass-imbalanced systems can be studied experimentally by ultracold atom mixtures such as {sup 6}Li-{sup 40}K. In the second part of the thesis, the ground state of a two-dimensional system of Bose particles of spin zero, interacting via a repulsive Gaussian-Core potential, is investigated by means of path integral Monte Carlo simulations. The quantum phase diagram is qualitatively identical to that of two-dimensional Yukawa
Khan, Hasan; Gazit, Snir; Randeria, Mohit; Trivedi, Nandini
The superconductor-insulator transition (SIT) in two dimensions is a paradigm for quantum criticality that has been observed experimentally in Josephson junction arrays, superconducting thin films, and cold atoms trapped in an optical lattice. The conventional picture of the transition is in terms of the condensation of bosonic degrees of freedom (Cooper pairs in superconductors). Interestingly, the transition has a dual description, where the insulating phase is a Bose condensate of vortices. We study the SIT numerically by means of a large-scale quantum Monte Carlo (QMC) simulation in the vortex representation. This provides direct access to both the boson and vortex degrees of freedom and allows us to numerically test the duality and quantify deviations from self-duality. Our main focus is on critical properties such as the vortex and the boson phase stiffness. We compare our results to previous studies in the bosonic representation. We acknowledge support from Grant DOE-BES DE-FG02-07ER46423 (HK, NT).
Deterministic flows of order-parameters in stochastic processes of quantum Monte Carlo method
International Nuclear Information System (INIS)
Inoue, Jun-ichi
2010-01-01
In terms of the stochastic process of quantum-mechanical version of Markov chain Monte Carlo method (the MCMC), we analytically derive macroscopically deterministic flow equations of order parameters such as spontaneous magnetization in infinite-range (d(= ∞)-dimensional) quantum spin systems. By means of the Trotter decomposition, we consider the transition probability of Glauber-type dynamics of microscopic states for the corresponding (d + 1)-dimensional classical system. Under the static approximation, differential equations with respect to macroscopic order parameters are explicitly obtained from the master equation that describes the microscopic-law. In the steady state, we show that the equations are identical to the saddle point equations for the equilibrium state of the same system. The equation for the dynamical Ising model is recovered in the classical limit. We also check the validity of the static approximation by making use of computer simulations for finite size systems and discuss several possible extensions of our approach to disordered spin systems for statistical-mechanical informatics. Especially, we shall use our procedure to evaluate the decoding process of Bayesian image restoration. With the assistance of the concept of dynamical replica theory (the DRT), we derive the zero-temperature flow equation of image restoration measure showing some 'non-monotonic' behaviour in its time evolution.
Variational Monte Carlo Technique
Indian Academy of Sciences (India)
ias
RESONANCE ⎜ August 2014. GENERAL ⎜ ARTICLE. Variational Monte Carlo Technique. Ground State Energies of Quantum Mechanical Systems. Sukanta Deb. Keywords. Variational methods, Monte. Carlo techniques, harmonic os- cillators, quantum mechanical systems. Sukanta Deb is an. Assistant Professor in the.
Ghersi, Dario; Parakh, Abhishek; Mezei, Mihaly
2017-12-05
Four pseudorandom number generators were compared with a physical, quantum-based random number generator using the NIST suite of statistical tests, which only the quantum-based random number generator could successfully pass. We then measured the effect of the five random number generators on various calculated properties in different Markov-chain Monte Carlo simulations. Two types of systems were tested: conformational sampling of a small molecule in aqueous solution and liquid methanol under constant temperature and pressure. The results show that poor quality pseudorandom number generators produce results that deviate significantly from those obtained with the quantum-based random number generator, particularly in the case of the small molecule in aqueous solution setup. In contrast, the widely used Mersenne Twister pseudorandom generator and a 64-bit Linear Congruential Generator with a scrambler produce results that are statistically indistinguishable from those obtained with the quantum-based random number generator. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Querlioz, Damien
2013-01-01
This book gives an overview of the quantum transport approaches for nanodevices and focuses on the Wigner formalism. It details the implementation of a particle-based Monte Carlo solution of the Wigner transport equation and how the technique is applied to typical devices exhibiting quantum phenomena, such as the resonant tunnelling diode, the ultra-short silicon MOSFET and the carbon nanotube transistor. In the final part, decoherence theory is used to explain the emergence of the semi-classical transport in nanodevices.
International Nuclear Information System (INIS)
Boronat, J.; Cazorla, C.; Colognesi, D.; Zoppi, M.
2004-01-01
Hydrogen single-particle dynamics in solid LiH at T=20 K has been studied through the incoherent inelastic neutron-scattering technique. A careful analysis of the scattering data has allowed for the determination of a reliable hydrogen-projected density of phonon states and, from this, of three relevant physical quantities: mean-squared displacement, mean kinetic energy, and Einstein frequency. In order to interpret these experimental findings, a fully quantum microscopic calculation has been carried out using the variational Monte Carlo method. The agreement achieved between neutron-scattering data and Monte Carlo estimates is good. In addition, a purely harmonic calculation has been also performed via the same Monte Carlo code, but anharmonic effects in H dynamics were not found relevant. The possible limitations of the present semiempirical potentials are finally discussed
Bandyopadhyay, Pradipta
2008-04-07
The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.
Electronic properties of doped and defective NiO: A quantum Monte Carlo study
Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; Balachandran, Janakiraman; Krogel, Jaron T.; Kent, Paul R. C.; Benali, Anouar; Heinonen, Olle
2017-12-01
NiO is a canonical Mott (or charge-transfer) insulator and, as such, is notoriously difficult to describe using density functional theory (DFT)-based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge structures, and spin structures of NiO with various point defects, such as vacancies and substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than that of a Ni vacancy, making potassium an attractive monovalent dopant for NiO. We compare our results with DFT results that include an on-site Hubbard U (DFT +U ) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Beyond fitting to a single property, it is unlikely that single-parameter tuning of the DFT +U will be able to obtain accurate accounts of complex properties in these materials. Responses that depend in subtle and complex ways on ground-state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.
Quantum Monte Carlo simulations of Ti4 O7 Magnéli phase
Benali, Anouar; Shulenburger, Luke; Krogel, Jaron; Zhong, Xiaoliang; Kent, Paul; Heinonen, Olle
2015-03-01
Ti4O7 is ubiquitous in Ti-oxides. It has been extensively studied, both experimentally and theoretically in the past decades using multiple levels of theories, resulting in multiple diverse results. The latest DFT +SIC methods and state of the art HSE06 hybrid functionals even propose a new anti-ferromagnetic state at low temperature. Using Quantum Monte Carlo (QMC), as implemented in the QMCPACK simulation package, we investigated the electronic and magnetic properties of Ti4O7 at low (120K) and high (298K) temperatures and at different magnetic states. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. L.S, J.K and P.K were supported through Predictive Theory and Modeling for Materials and Chemical Science program by the Office of Basic Energy Sciences (BES), Department of Energy (DOE) Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
International Nuclear Information System (INIS)
Scemama, Anthony; Caffarel, Michel; Oseret, Emmanuel; Jalby, William
2013-01-01
Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of single-core performance when efficient optimization tools are used, and (iv) the definition of a universal, dynamic, fault-tolerant, and load-balanced framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC-Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056, and 1731 electrons). Using 10-80 k computing cores of the Curie machine (GENCI-TGCC-CEA, France), QMC-Chem has been shown to be capable of running at the peta scale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exa scale platforms with a comparable level of efficiency is expected to be feasible. (authors)
Bridging the gap between quantum Monte Carlo and F12-methods
Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André
2012-06-01
Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.
Bridging the gap between quantum Monte Carlo and F12-methods
International Nuclear Information System (INIS)
Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André
2012-01-01
Graphical abstract: Tensor product approximation of pair-correlation functions: τ(x,y)≈∑ κ=1 κ u k (1) (x 1 ,y 1 )u k (2) (x 2 ,y 2 )u k (3) (x 3 ,y 3 ) Pair-correlation function τ(x,y)∣ ∣x·y∣=∣x∣∣y∣ of the He atom and corresponding tensor product approximation errors. Display Omitted - Abstract: Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.
Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo
Krogel, Jaron T.; Reboredo, Fernando A.
2018-01-01
Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.
H + H2 reaction barrier: A fixed-node quantum Monte Carlo study
International Nuclear Information System (INIS)
Barnett, R.N.; Reynolds, P.J.; Lester, W.A. Jr.
1985-01-01
The classical barrier height for the H+H 2 exchange reaction, as well as the energies at two other points along the reaction path, are calculated using fixed-node quantum Monte Carlo (FNQMC). Several single-determinant importance functions are used at the saddle point in order to relate the quality of the importance function to the accuracy and precision of the final result. The computed barrier is an upper bound since the energy of H and of H 2 is obtained exactly by FNQMC. Our best upper bound (9.70 +- 0.13 kcal/mol) has a mean within 0.1 kcal/mol of the presumed exact value. This best bound is obtained with a single determinant, double-zeta basis importance function. Contrary to experience with expansion methods, it is found that an importance function with a basis set of near Hartree--Fock quality, as well as one derived from a spin-unrestricted SCF calculation, are among the least efficient and least accurate of the importance functions used. Specifically, a nodal surface appearing in the lowest energy molecular orbital in these functions apparently increases the FNQMC energy. The FNQMC energy at the two other points along the reaction path is found to agree with the most accurate CI results of Liu to within statistical error
Hanada, Masanori; Miwa, Akitsugu; Nishimura, Jun; Takeuchi, Shingo
2009-05-08
In the string-gauge duality it is important to understand how the space-time geometry is encoded in gauge theory observables. We address this issue in the case of the D0-brane system at finite temperature T. Based on the duality, the temporal Wilson loop W in gauge theory is expected to contain the information of the Schwarzschild radius RSch of the dual black hole geometry as log(W)=RSch/(2pialpha'T). This translates to the power-law behavior log(W)=1.89(T/lambda 1/3)-3/5, where lambda is the 't Hooft coupling constant. We calculate the Wilson loop on the gauge theory side in the strongly coupled regime by performing Monte Carlo simulations of supersymmetric matrix quantum mechanics with 16 supercharges. The results reproduce the expected power-law behavior up to a constant shift, which is explainable as alpha' corrections on the gravity side. Our conclusion also demonstrates manifestly the fuzzball picture of black holes.
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.
Krogel, Jaron T; Kent, P R C
2017-06-28
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energy and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+ and 4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.
Tubman, Norm; Whaley, Birgitta
The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.
Many-Body Quantum Spin Dynamics with Monte Carlo Trajectories on a Discrete Phase Space
Directory of Open Access Journals (Sweden)
J. Schachenmayer
2015-02-01
Full Text Available Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum many-body systems. An important outstanding problem is the efficient numerical computation of dynamics in large spin systems. Here, we propose a new semiclassical method to study many-body spin dynamics in generic spin lattice models. The method is based on a discrete Monte Carlo sampling in phase space in the framework of the so-called truncated Wigner approximation. Comparisons with analytical and numerically exact calculations demonstrate the power of the technique. They show that it correctly reproduces the dynamics of one- and two-point correlations and spin squeezing at short times, thus capturing entanglement. Our results open the possibility to study the quantum dynamics accessible to recent experiments in regimes where other numerical methods are inapplicable.
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
Energy Technology Data Exchange (ETDEWEB)
Floris, Franca Maria, E-mail: floris@dcci.unipi.it; Amovilli, Claudio [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); Filippi, Claudia [MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)
2014-01-21
We investigate here the vertical n → π{sup *} and π → π{sup *} transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π{sup *} case and also improve considerably the shift for the π → π{sup *} transition.
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
International Nuclear Information System (INIS)
Floris, Franca Maria; Amovilli, Claudio; Filippi, Claudia
2014-01-01
We investigate here the vertical n → π * and π → π * transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π * case and also improve considerably the shift for the π → π * transition
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
Floris, Franca Maria; Filippi, Claudia; Amovilli, Claudio
2014-01-01
We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π* case and also improve considerably the shift for the π → π* transition.
Creation of a GUI for Zori, a Quantum Monte Carlo program, usingRappture
Energy Technology Data Exchange (ETDEWEB)
Olivares-Amaya, R.; Salomon Ferrer, R.; Lester Jr., W.A.; Amador-Bedolla, C.
2007-12-01
In their research laboratories, academic institutions produce some of the most advanced software for scientific applications. However, this software is usually developed only for local application in the research laboratory or for method development. In spite of having the latest advances in the particular field of science, such software often lacks adequate documentation and therefore is difficult to use by anyone other than the code developers. As such codes become more complex, so typically do the input files and command statements necessary to operate them. Many programs offer the flexibility of performing calculations based on different methods that have their own set of variables and options to be specified. Moreover, situations can arise in which certain options are incompatible with each other. For this reason, users outside the development group can be unaware of how the program runs in detail. The opportunity can be lost to make the software readily available outside of the laboratory of origin. This is a long-standing problem in scientific programming. Rappture, Rapid Application Infrastructure [1], is a new GUI development kit that enables a developer to build an I/O interface for a specific application. This capability enables users to work only with the generated GUI and avoids the problem of the user needing to learn details of the code. Further, it reduces input errors by explicitly specifying the variables required. Zori, a quantum Monte Carlo (QMC) program, developed by the Lester group at the University of California, Berkeley [2], is one of the few free tools available for this field. Like many scientific computer packages, Zori suffers from the problems described above. Potential users outside the research group have acquired it, but some have found the code difficult to use. Furthermore, new members of the Lester group usually have to take considerable time learning all the options the code has to offer before they can use it successfully. In
iQIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit
Huang, Li
2017-12-01
In this paper, we present a new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo algorithm. In the revised version, the software architecture is completely redesigned. New basis (intermediate representation or singular value decomposition representation) for the single-particle and two-particle Green's functions is introduced. A lot of useful physical observables are added, such as the charge susceptibility, fidelity susceptibility, Binder cumulant, and autocorrelation time. Especially, we optimize measurement for the two-particle Green's functions. Both the particle-hole and particle-particle channels are supported. In addition, the block structure of the two-particle Green's functions is exploited to accelerate the calculation. Finally, we fix some known bugs and limitations. The computational efficiency of the code is greatly enhanced.
Mazzola, Guglielmo; Helled, Ravit; Sorella, Sandro
2018-01-01
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equation of state (EOS) tables based on density functional theory are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram. Here we report quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for a H-He mixture of a protosolar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.
International Nuclear Information System (INIS)
Green, Jeremy; Jansen, Karl; Steffens, Fernanda
2017-07-01
Quasi-PDFs provide a path toward an ab initio calculation of parton distribution functions (PDFs) using lattice QCD. One of the problems faced in calculations of quasi-PDFs is the renormalization of a nonlocal operator. By introducing an auxiliary field, we can replace the nonlocal operator with a pair of local operators in an extended theory. On the lattice, this is closely related to the static quark theory. In this approach, we show how to understand the pattern of mixing that is allowed by chiral symmetry breaking, and obtain a master formula for renormalizing the nonlocal operator that depends on three parameters. We present an approach for nonperturbatively determining these parameters and use perturbation theory to convert to the MS scheme. Renormalization parameters are obtained for two lattice spacings using Wilson twisted mass fermions and for different discretizations of the Wilson line in the nonlocal operator. Using these parameters we show the effect of renormalization on nucleon matrix elements with pion mass approximately 370 MeV, and compare renormalized results for the two lattice spacings. The renormalized matrix elements are consistent among the different Wilson line discretizations and lattice spacings.
Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations
Energy Technology Data Exchange (ETDEWEB)
Prabhat, Mr; Zubarev, Dmitry; Lester, Jr., William A.
2010-12-22
In this report, we present results from analysis of Quantum Monte Carlo (QMC) simulation data with the goal of determining internal structure of a 3N-dimensional phase space of an N-electron molecule. We are interested in mining the simulation data for patterns that might be indicative of the bond rearrangement as molecules change electronic states. We examined simulation output that tracks the positions of two coupled electrons in the singlet and triplet states of an H2 molecule. The electrons trace out a trajectory, which was analyzed with a number of statistical techniques. This project was intended to address the following scientific questions: (1) Do high-dimensional phase spaces characterizing electronic structure of molecules tend to cluster in any natural way? Do we see a change in clustering patterns as we explore different electronic states of the same molecule? (2) Since it is hard to understand the high-dimensional space of trajectories, can we project these trajectories to a lower dimensional subspace to gain a better understanding of patterns? (3) Do trajectories inherently lie in a lower-dimensional manifold? Can we recover that manifold? After extensive statistical analysis, we are now in a better position to respond to these questions. (1) We definitely see clustering patterns, and differences between the H2 and H2tri datasets. These are revealed by the pamk method in a fairly reliable manner and can potentially be used to distinguish bonded and non-bonded systems and get insight into the nature of bonding. (2) Projecting to a lower dimensional subspace ({approx}4-5) using PCA or Kernel PCA reveals interesting patterns in the distribution of scalar values, which can be related to the existing descriptors of electronic structure of molecules. Also, these results can be immediately used to develop robust tools for analysis of noisy data obtained during QMC simulations (3) All dimensionality reduction and estimation techniques that we tried seem to
Foulkes, Stephen
2013-04-01
Monte Carlo simulations of the Freedman-Clauser experiment are used to test the Copenhagen interpretation and a local realistic interpretation of Quantum Mechanics. The simulated results are compared to the actual results of the experiment which confirmed the quantum mechanical calculation for nine different relative angles between the two polarization analyzers. For each simulation 5x10^7 total simulated photon pairs were generated at each relative angle. The Copenhagen interpretation model closely followed the general shape of the theoretical calculation but differed from the calculated values by 2.5% to 3.3% for angles less than or equal to π/8 and differed by 15.0% to 52.5% for angles greater than or equal to 3π/8. The local realistic interpretation model did not replicate the experimental results but was generally within 1% of a classical calculation for all analyzer angles. An alternative, ``fuzzy polarization'' interpretation wherein the photon polarization is not assumed to have a fixed value, yielded values within 1% of the quantum mechanical calculation.
International Nuclear Information System (INIS)
Shin, Hyeondeok; Lee, Hoonkyung; Heinonen, Olle; Benali, Anouar; Kwon, Yongkyung
2017-01-01
α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different from that of graphene. Similar to graphene, α-graphyne can be stacked in bilayers with two stable configurations, but the different stackings have very different electronic structures: one is predicted to have gapless parabolic bands and the other a tunable bandgap which is attractive for applications. In order to realize applications, it is crucial to understand which stacking is more stable. This is difficult to model, as the stability is a result of weak interlayer van der Waals interactions which are not well captured by density functional theory (DFT). We have used quantum Monte Carlo simulations that accurately include van der Waals interactions to calculate the interlayer binding energy of bilayer graphyne and to determine its most stable stacking mode. Our results show that inter-layer bindings of sp- and sp2-bonded carbon networks are significantly underestimated in a Kohn-Sham DFT approach, even with an exchange-correlation potential corrected to include, in some approximation, van der Waals interactions. Finally, our quantum Monte Carlo calculations reveal that the interlayer binding energy difference between the two stacking modes is only 0.9(4) eV/atom. From this we conclude that the two stable stacking modes of bilayer α-graphyne are almost degenerate with each other, and both will occur with about the same probability at room temperature unless there is a synthesis path that prefers one stacking over the other.
International Nuclear Information System (INIS)
Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy
2015-01-01
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves
Chandler, R. E.; Houtepen, A. J.; Nelson, J.; Vanmaekelbergh, D.
2007-02-01
A Monte Carlo model is developed for the hopping conductance in arrays of quantum dots (QDs). Hopping is simulated using a continuous time random walk algorithm, incorporating all possible transitions, and using a nonresonant electron-hopping rate based on broadening of the energy levels through quantum fluctuations. Arrays of identical QDs give rise to electronic conductance that depends strongly upon level filling. In the case of low charging energy, metal insulator transitions are observed at electron occupation levels, ⟨n⟩ , that correspond to the complete filling of an S , P , or D shell. When the charging energy becomes comparable to the level broadening, additional minima in conductance appear at integer values of ⟨n⟩ , as a result of electron-electron repulsion. Disorder in QD diameters leads to disorder in the energy levels, resulting in washing out of the structure in the dependence of conductance on ⟨n⟩ and a net reduction in conductance. Simulation results are shown to be consistent with experimental measurements of conductance in arrays of zinc oxide and cadmium selenide QDs that have different degrees of size disorder, and the degree of size disorder is quantified. Simulations of the temperature dependence of conductance show that both Coulombic charging and size disorder can lead to activated behavior and that size disorder leads to conductance that is sublinear on an Arrhenius plot.
Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo.
Per, Manolo C; Cleland, Deidre M
2017-04-28
We present a method for truncating large multi-determinant expansions for use in diffusion Monte Carlo calculations. Current approaches use wavefunction-based criteria to perform the truncation. Our method is more intuitively based on the contribution each determinant makes to the total energy. We show that this approach gives consistent behaviour across systems with varying correlation character, which leads to effective error cancellation in energy differences. This is demonstrated through accurate calculations of the electron affinity of oxygen and the atomisation energy of the carbon dimer. The approach is simple and easy to implement, requiring only quantities already accessible in standard configuration interaction calculations.
Quantum Monte Carlo calculations of weak transitions in A =6 -10 nuclei
Pastore, S.; Baroni, A.; Carlson, J.; Gandolfi, S.; Pieper, Steven C.; Schiavilla, R.; Wiringa, R. B.
2018-02-01
Ab initio calculations of the Gamow-Teller (GT) matrix elements in the β decays of 6He and 10C and electron captures in 7Be are carried out using both variational and Green's function Monte Carlo wave functions obtained from the Argonne v18 two-nucleon and Illinois-7 three-nucleon interactions, and axial many-body currents derived from either meson-exchange phenomenology or chiral effective field theory. The agreement with experimental data is excellent for the electron captures in 7Be, while theory overestimates the 6He and 10C data by ˜2 % and ˜10%, respectively. We show that for these systems correlations in the nuclear wave functions are crucial to explaining the data, while many-body currents increase by ˜2-3% the one-body GT contributions.
Dupuy, Nicolas; Casula, Michele
2018-04-01
By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.
Caffarel, Michel; Daudey, Jean-Pierre; Heully, Jean-Louis; Ramírez-Solís, Alejandro
2005-09-01
In this work we present all-electron fixed-node diffusion Monte Carlo (FN-DMC) calculations of the low-lying electronic states of the copper atom and its cation. The states considered are those which are the most relevant for the organometallic chemistry of copper-containing systems, namely, the (2)S, (2)D, and (2)P electronic states of Cu and the (1)S ground state of Cu(+). We systematically compare our FN-DMC results to CCSD(T) calculations using very large atomic-natural-orbital-type all-electron basis sets. The FN-DMC results presented in this work provide, to the best of our knowledge, the most accurate nonrelativistic all-electron correlation energies for the lowest-lying states of copper and its cation. To compare our results to experimental data we include the relativistic contributions for all states through numerical Dirac-Fock calculations, which for copper (Z=29) provide almost the entire relativistic effects. It is found that the fixed-node errors using Hartree-Fock nodes for the lowest transition energies of copper and the first ionization potential of the atom cancel out within statistical fluctuations. The overall accuracy achieved with quantum Monte Carlo for the nonrelativistic correlation energy (statistical fluctuations of about 1600 cm(-1) and near cancelation of fixed-node errors) is good enough to reproduce the experimental spectrum when relativistic effects are included. These results illustrate that, despite the presence of the large statistical fluctuations associated with core electrons, accurate all-electron FN-DMC calculations for transition metals are nowadays feasible using extensive but accessible computer resources.
Barborini, Matteo; Guidoni, Leonardo
2012-12-14
Quantum Monte Carlo (QMC) methods are used to investigate the intramolecular reaction pathways of 1,3-butadiene. The ground state geometries of the three conformers s-trans, s-cis, and gauche, as well as the cyclobutene structure are fully optimised at the variational Monte Carlo (VMC) level, obtaining an excellent agreement with the experimental results and other quantum chemistry high level calculations. Transition state geometries are also estimated at the VMC level for the s-trans to gauche torsion barrier of 1,3-butadiene and for the conrotatory ring opening of cyclobutene to the gauche-1,3-butadiene conformer. The energies of the conformers and the reaction barriers are calculated at both variational and diffusional Monte Carlo levels providing a precise picture of the potential energy surface of 1,3-butadiene and supporting one of the two model profiles recently obtained by Raman spectroscopy [Boopalachandran et al., J. Phys. Chem. A 115, 8920 (2011)]. Considering the good scaling of QMC techniques with the system's size, our results also demonstrate how variational Monte Carlo calculations can be applied in the future to properly investigate the reaction pathways of large and correlated molecular systems.
International Nuclear Information System (INIS)
Gillan, M. J.; Alfè, D.; Manby, F. R.
2015-01-01
The quantum Monte Carlo (QMC) technique is used to generate accurate energy benchmarks for methane-water clusters containing a single methane monomer and up to 20 water monomers. The benchmarks for each type of cluster are computed for a set of geometries drawn from molecular dynamics simulations. The accuracy of QMC is expected to be comparable with that of coupled-cluster calculations, and this is confirmed by comparisons for the CH 4 -H 2 O dimer. The benchmarks are used to assess the accuracy of the second-order Møller-Plesset (MP2) approximation close to the complete basis-set limit. A recently developed embedded many-body technique is shown to give an efficient procedure for computing basis-set converged MP2 energies for the large clusters. It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. The embedding approach allows MP2 to be applied without loss of accuracy to the methane hydrate crystal, and it is shown that the resulting methane binding energy and the cohesive energy of the water lattice agree almost exactly with recently reported QMC values
Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.; Reboredo, Fernando A.
2016-05-01
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3, and La2O3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local, and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local, and hybrid DFT approximations, the deviation is 3.06, 0.94, and 1.23 eV, respectively. For lattice constants, the mean absolute deviations in DMC, local, semi-local, and hybrid DFT approximations are 0.017(1), 0.07, 0.05, and 0.04 Å, respectively. DMC is a highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.
Barborini, Matteo; Guidoni, Leonardo
2015-02-10
We investigate the effects of the static and dynamical electronic correlations on the level of conjugation of the trans-1,3-butadiene molecule through Quantum Monte Carlo methods applied to an Antisymmetrized Geminal Power (AGP) wave function, with a Jastrow factor similar to the Gutzwiller ansatz. The degree of conjugation is measured through the convergence of the structural properties of 1,3-butadiene and in particular of the Bond Length Alternation (BLA), that is the difference between the lengths of the single and double carbon bonds. After verifying the different roles of the Fermionic AGP part of our wave function and of the Jastrow factor in recovering electronic correlation, we study the effects of a constrained Active Space AGP (AGPAS), similar to that used in the Complete Active Space (CAS) representation. Through this AGPAS, we are able to identify the effect of the limited active space on the degree of conjugation, showing that in the limit of infinite active space the structural properties converge exactly to those of the atomic AGP, giving a BLA for 1,3-butadiene around 0.1244(5) Å.
Post-DFT methods for Earth materials: Quantum Monte Carlo simulations of (Mg,Fe)O (Invited)
Driver, K. P.; Militzer, B.; Cohen, R. E.
2013-12-01
(Mg,Fe)O is a major mineral phase in Earth's lower mantle that plays a key role in determining the structural and dynamical properties of deep Earth. A pressure-induced spin-pairing transition of Fe has been the subject of numerous theoretical and experimental studies due to the consequential effects on lower mantle physics. The standard density functional theory (DFT) method does not treat strongly correlated electrons properly and results can have dependence on the choice of exchange-correlation functional. DFT+U, offers significant improvement over standard DFT for treating strongly correlated electrons. Indeed, DFT+U calculations and experiments have narrowed the ambient spin-transition between 40-60 GPa in (Mg,Fe)O. However, DFT+U, is not an ideal method due to dependence on Hubbard U parameter among other approximations. In order to further clarify details of the spin transition, it is necessary to use methods that explicitly treat effects of electron exchange and correlation, such as quantum Monte Carlo (QMC). Here, we will discuss methods of going beyond standard DFT and present QMC results on the (Mg,Fe)O elastic properties and spin-transition pressure in order to benchmark DFT+U results.
Shell model the Monte Carlo way
International Nuclear Information System (INIS)
Ormand, W.E.
1995-01-01
The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined
Shell model the Monte Carlo way
Energy Technology Data Exchange (ETDEWEB)
Ormand, W.E.
1995-03-01
The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined.
Variational Monte Carlo Technique
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 8. Variational Monte Carlo Technique: Ground State Energies of Quantum Mechanical Systems. Sukanta Deb. General Article Volume 19 Issue 8 August 2014 pp 713-739 ...
Stace, A. J.
1995-01-01
A simple Monte Carlo model is presented for simulating the motion of a quantum harmonic oscillator trapped in a rare gas cluster or matrix which is treated as a classical heat bath. Preliminary results are present for the system I 2·Ar 11 where it would appear that the bond length of the molecule is sensitive to the temperature of the cluster. It is anticipated that the model may be used to study how vibrating molecules are accommodated by rare gas clusters and solids.
International Nuclear Information System (INIS)
Reboredo, Fernando A.; Hood, Randolph Q.; Kent, Paul R.
2009-01-01
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution function generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave-function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting-trial wave-functions. We argue in favor of the conjecture that removing the kink of the fixed-node ground-state wave-function at the node improves the resulting wave-function nodal structure. If this conjecture is valid, then the noise in the fixed-noded wave function resulting from finite sampling would play a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these conjectures, we propose a method to improve both single determinant and multi-determinant expressions of the trial wave-function that can be generalized to other wave-function forms such as pfaffians. We test the method in a model system where a near analytical solution can be found. Comparing the DMC calculations with the exact solutions, we find that the trial wave-function is systematically improved. The overlap of the optimized trial wave-function and the exact ground state converges to 100% even starting from wave-functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an approximation optimal effective non-interacting density-functional-like nodal potential whose existence was predicted in a previous publication (Phys. Rev. B 77 245110 (2008)). Tests of the method are extended to a model system with a full Coulomb
Energy Technology Data Exchange (ETDEWEB)
Caffarel, Michel; Applencourt, Thomas; Scemama, Anthony [Laboratoire de Chimie et Physique Quantique, CNRS-Université de Toulouse, Toulouse (France); Giner, Emmanuel [Dipartimento di Scienze Chimiche e Farmaceutiche, Universit degli Studi di Ferrara, Ferrara (Italy)
2016-04-21
All-electron Fixed-node Diffusion Monte Carlo calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a selected Configuration Interaction calculation [Configuration Interaction using a Perturbative Selection done Iteratively (CIPSI) method] including up to about 1.4 × 10{sup 6} of determinants. Calculations are made using the cc-pCVnZ family of basis sets, with n = 2 to 5. In contrast with most quantum Monte Carlo works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of −76.437 44(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number n and the Complete Basis Set limit associated with exact nodes is easily extracted. The resulting energy of −76.438 94(12) — in perfect agreement with the best experimentally derived value — is the most accurate theoretical estimate reported so far. We emphasize that employing selected configuration interaction nodes of increasing quality in a given family of basis sets may represent a simple, deterministic, reproducible, and systematic way of controlling the fixed-node error in diffusion Monte Carlo.
Muller, Hans-Michael
1999-11-01
In the first part I perform Hartree-Fock calculations to show that quantum dots (i.e., two-dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wiper crystal with increasing magnetic field strength. The phase diagram and ground state energies have been determined. I tried to improve the ground state of the Wigner crystal by introducing a Jastrow ansatz for the wave function and performing a variational Monte Carlo calculation. The existence of so called magic numbers was also investigated. Finally, I also calculated the heat capacity associated with the rotational degree of freedom of deformed many-body states and suggest an experimental method to detect Wigner crystals. The second part of the thesis investigates infinite nuclear matter on a cubic lattice. The exact thermal formalism describes nucleons with a Hamiltonian that accommodates on-site and next-neighbor parts of the central, spin-exchange and isospin-exchange interaction. Using auxiliary field Monte Carlo methods, I show that energy and basic saturation properties of nuclear matter can be reproduced. A first order phase transition from an uncorrelated Fermi gas to a clustered system is observed by computing mechanical and thermodynamical quantities such as compressibility, heat capacity, entropy and grand potential. The structure of the clusters is investigated with the help two-body correlations. I compare symmetry energy and first sound velocities with literature and find reasonable agreement. I also calculate the energy of pure neutron matter and search for a similar phase transition, but the survey is restricted by the infamous Monte Carlo sign problem. Also, a regularization scheme to extract potential parameters from scattering lengths and effective ranges is investigated.
Variational Monte Carlo Technique
Indian Academy of Sciences (India)
ias
nonprobabilistic) problem [5]. ... In quantum mechanics, the MC methods are used to simulate many-particle systems us- ing random ...... D Ceperley, G V Chester and M H Kalos, Monte Carlo simulation of a many-fermion study, Physical Review Vol.
Directory of Open Access Journals (Sweden)
Ambrish Singh
2015-08-01
Full Text Available The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl-21H,23H-porphyrin (HPTB, 5,10,15,20-tetra(4-pyridyl-21H,23H-porphyrin (T4PP, 4,4′,4″,4‴-(porphyrin-5,10,15,20-tetrayltetrakis(benzoic acid (THP and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP was studied using electrochemical impedance spectroscopy (EIS, potentiodynamic polarization, scanning electrochemical microscopy (SECM and scanning electron microscopy (SEM techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
International Nuclear Information System (INIS)
Manousakis, E.; Salvador, R.
1989-01-01
We study the spin-1/2 quantum ferromagnetic and antiferromagnetic Heisenberg model using Handscomb's Monte Carlo (MC) method on square lattices of various sizes. As the temperature is lowered the calculated correlation length in the antiferromagnetic case grows more rapidly than in the ferromagnetic case. We also obtain the correlation length in the leading order of the high-temperature series expansion which, at high temperatures, agrees very well with the MC results. The correlation length obtained from the MC calculation for the ferromagnetic and antiferromagnetic case is compared with existing theories. Taking the average value for the antiferromagnetic coupling between the values suggested by neutron- and Raman-scattering experiments done on La 2 CuO 4 , we compare our results for the correlation length with those observed by the neutron-scattering experiments. We find that our results for the correlation lengths away from the three-dimensional (3D) Neel temperature T/sub N/∼200 K are consistent with the experimental findings. In order to obtain agreement close to the Neel temperature, however, we need to introduce an interlayer coupling between the CuO 2 planes. The effect on a 3D coupling is only discussed in the framework of the quantum mechanical nonlinear σ model in three space dimensions. For the case of La 2 CuO 4 we find that close to T/sub N/ the σ model in 3+1 dimensions reduces to the classical 3D Heisenberg model whose critical properties are known and fit the neutron-scattering data for T∼T/sub N/
Singh, Ambrish; Lin, Yuanhua; Quraishi, Mumtaz A; Olasunkanmi, Lukman O; Fayemi, Omolola E; Sasikumar, Yesudass; Ramaganthan, Baskar; Bahadur, Indra; Obot, Ime B; Adekunle, Abolanle S; Kabanda, Mwadham M; Ebenso, Eno E
2015-08-18
The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin (T4PP), 4,4',4″,4‴-(porphyrin-5,10,15,20-tetrayl)tetrakis(benzoic acid) (THP) and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP) was studied using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, scanning electrochemical microscopy (SECM) and scanning electron microscopy (SEM) techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR) were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
Energy Technology Data Exchange (ETDEWEB)
Li, Rui, E-mail: ruililcu@gmail.com [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Li, Haibo; Xu, Shuling [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Liu, Jifeng, E-mail: liujifeng111@gmail.com [Key Laboratory of Food Nutrition and Safety, Ministry of Education of China, Tianjin University of Science and Technology, Tianjin 300457 (China)
2017-07-15
Highlights: • Competitive adsorption of O{sub 2} and OH on different Pt surfaces was theoretically studied. • The adsorption energies of O{sub 2} and OH depend on the Pt surfaces and the adsorption sites. • The order of O{sub 2} adsorption efficiency was characterized. - Abstract: To obtain a microscopic explanation on the difference of oxygen reduction reaction activity on different Pt low index surfaces, we simulated competitive adsorptions of O{sub 2} and OH on four Pt low index surfaces. Firstly, all possible chemical adsorption configurations of the O{sub 2} and OH molecules on the three surfaces were acquired through density functional theory. The distribution of these configurations on the different surfaces was collected from Monte Carlo simulations. Our results demonstrated that the adsorption energy order of O{sub 2} on different surfaces was (110)(1 × 2) > (110) > (100) > (111) and that the adsorption energy order of the OH molecules on Pt surfaces was the same. Considering the competitive adsorption of O{sub 2} and OH on Pt surfaces, the final O{sub 2} adsorption efficiencies order of three surfaces was (111) > (110) > (100) > (110)(1 × 2), which was consistent with the experimental activities of oxygen reduction. Our study provided theoretical references for previous experimental studies and had important significance for the understanding of oxygen adsorption on Pt surfaces.
Kussmann, Jörg; Ochsenfeld, Christian
2008-04-07
A reformulation of the fixed-node diffusion quantum Monte Carlo method (FN-DQMC) in terms of the N-particle density matrix is presented, which allows us to reduce the computational effort to linear for the evaluation of the local energy. The reformulation is based on our recently introduced density matrix-based approach for a linear-scaling variational QMC method [J. Kussmann et al., Phys. Rev. B. 75, 165107 (2007)]. However, within the latter approach of using the positive semi-definite N-particle trial density (rhoN T(R)=mid R:Psi(T)(R)mid R:(2)), the nodal information of the trial function is lost. Therefore, a straightforward application to the FN-DQMC method is not possible, in which the sign of the trial function is usually traced in order to confine the random walkers to their nodal pockets. As a solution, we reformulate the FN-DQMC approach in terms of off-diagonal elements of the N-particle density matrix rhoN T(R;R'), so that the nodal information of the trial density matrix is obtained. Besides all-electron moves, a scheme to perform single-electron moves within N-PDM QMC is described in detail. The efficiency of our method is illustrated for exemplary calculations.
Directory of Open Access Journals (Sweden)
Shenglong Xu
2015-06-01
Full Text Available The microscopic mechanism of itinerant ferromagnetism is a long-standing problem due to the lack of nonperturbative methods to handle strong magnetic fluctuations of itinerant electrons. We nonpertubatively study thermodynamic properties and magnetic phase transitions of a two-dimensional multiorbital Hubbard model exhibiting ferromagnetic ground states. Quantum Monte Carlo simulations are employed, which are proved in a wide density region free of the sign problem usually suffered by simulations for fermions. Both Hund’s coupling and electron itinerancy are essential for establishing the ferromagnetic coherence. No local magnetic moments exist in the system as a priori; nevertheless, the spin channel remains incoherent showing the Curie-Weiss-type spin magnetic susceptibility down to very low temperatures at which the charge channel is already coherent, exhibiting a weakly temperature-dependent compressibility. For the SU(2 invariant systems, the spin susceptibility further grows exponentially as approaching zero temperature in two dimensions. In the paramagnetic phase close to the Curie temperature, the momentum space Fermi distributions exhibit strong resemblance to those in the fully polarized state. The long-range ferromagnetic ordering appears when the symmetry is reduced to the Ising class, and the Curie temperature is accurately determined. These simulations provide helpful guidance to searching for novel ferromagnetic materials in both strongly correlated d-orbital transition-metal oxide layers and the p-orbital ultracold atom optical lattice systems.
Energy Technology Data Exchange (ETDEWEB)
Adriano Junior, L.; Fonseca, T. L.; Castro, M. A. [Instituto de Física, Universidade Federal de Goiás, CEP 74.690-900, Goiânia, GO (Brazil)
2016-06-21
Theoretical results for the absorption spectrum and electric properties of the enol and keto tautomeric forms of anil derivatives in the gas-phase and in solution are presented. The electronic properties in chloroform, acetonitrile, methanol, and water were determined by carrying out sequential Monte Carlo simulations and quantum mechanics calculations based on the time dependent density functional theory and on the second-order Møller–Plesset perturbation theory method. The results illustrate the role played by electrostatic interactions in the electronic properties of anil derivatives in a liquid environment. There is a significant increase of the dipole moment in solution (20%-100%) relative to the gas-phase value. Solvent effects are mild for the absorption spectrum and linear polarizability but they can be particularly important for first hyperpolarizability. A large first hyperpolarizability contrast between the enol and keto forms is observed when absorption spectra present intense lowest-energy absorption bands. Dynamic results for the first hyperpolarizability are in qualitative agreement with the available experimental results.
Al-Khalili, Jim
2003-01-01
In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.
Madsen, J. R.; Akabani, G.
2014-05-01
The present state of modeling radio-induced effects at the cellular level does not account for the microscopic inhomogeneity of the nucleus from the non-aqueous contents (i.e. proteins, DNA) by approximating the entire cellular nucleus as a homogenous medium of water. Charged particle track-structure calculations utilizing this approximation are therefore neglecting to account for approximately 30% of the molecular variation within the nucleus. To truly understand what happens when biological matter is irradiated, charged particle track-structure calculations need detailed knowledge of the secondary electron cascade, resulting from interactions with not only the primary biological component—water--but also the non-aqueous contents, down to very low energies. This paper presents our work on a generic approach for calculating low-energy interaction cross-sections between incident charged particles and individual molecules. The purpose of our work is to develop a self-consistent computational method for predicting molecule-specific interaction cross-sections, such as the component molecules of DNA and proteins (i.e. nucleotides and amino acids), in the very low-energy regime. These results would then be applied in a track-structure code and thereby reduce the homogenous water approximation. The present methodology—inspired by seeking a combination of the accuracy of quantum mechanics and the scalability, robustness, and flexibility of Monte Carlo methods—begins with the calculation of a solution to the many-body Schrödinger equation and proceeds to use Monte Carlo methods to calculate the perturbations in the internal electron field to determine the interaction processes, such as ionization and excitation. As a test of our model, the approach is applied to a water molecule in the same method as it would be applied to a nucleotide or amino acid and compared with the low-energy cross-sections from the GEANT4-DNA physics package of the Geant4 simulation toolkit
International Nuclear Information System (INIS)
Reboredo, F.A.; Hood, R.Q.; Kent, P.C.
2009-01-01
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication (Phys. Rev. B 77 245110 (2008)). Tests of the method are
Mean field simulation for Monte Carlo integration
Del Moral, Pierre
2013-01-01
In the last three decades, there has been a dramatic increase in the use of interacting particle methods as a powerful tool in real-world applications of Monte Carlo simulation in computational physics, population biology, computer sciences, and statistical machine learning. Ideally suited to parallel and distributed computation, these advanced particle algorithms include nonlinear interacting jump diffusions; quantum, diffusion, and resampled Monte Carlo methods; Feynman-Kac particle models; genetic and evolutionary algorithms; sequential Monte Carlo methods; adaptive and interacting Marko
Exact Monte Carlo for molecules
Energy Technology Data Exchange (ETDEWEB)
Lester, W.A. Jr.; Reynolds, P.J.
1985-03-01
A brief summary of the fixed-node quantum Monte Carlo method is presented. Results obtained for binding energies, the classical barrier height for H + H2, and the singlet-triplet splitting in methylene are presented and discussed. 17 refs.
Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-12-09
We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.
Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G
2013-01-07
We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.
Shell model Monte Carlo methods
International Nuclear Information System (INIS)
Koonin, S.E.
1996-01-01
We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, thermal behavior of γ-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs
Indian Academy of Sciences (India)
. Keywords. Gibbs sampling, Markov Chain. Monte Carlo, Bayesian inference, stationary distribution, conver- gence, image restoration. Arnab Chakraborty. We describe the mathematics behind the Markov. Chain Monte Carlo method of ...
Monte Carlo methods and applications in nuclear physics
International Nuclear Information System (INIS)
Carlson, J.
1990-01-01
Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs
Monte Carlo methods and applications in nuclear physics
Energy Technology Data Exchange (ETDEWEB)
Carlson, J.
1990-01-01
Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs.
Dunn, William L
2012-01-01
Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble
Directory of Open Access Journals (Sweden)
Bardenet Rémi
2013-07-01
Full Text Available Bayesian inference often requires integrating some function with respect to a posterior distribution. Monte Carlo methods are sampling algorithms that allow to compute these integrals numerically when they are not analytically tractable. We review here the basic principles and the most common Monte Carlo algorithms, among which rejection sampling, importance sampling and Monte Carlo Markov chain (MCMC methods. We give intuition on the theoretical justification of the algorithms as well as practical advice, trying to relate both. We discuss the application of Monte Carlo in experimental physics, and point to landmarks in the literature for the curious reader.
National Research Council Canada - National Science Library
Agarwal, G. S
2013-01-01
.... Focusing on applications of quantum optics, the textbook covers recent developments such as engineering of quantum states, quantum optics on a chip, nano-mechanical mirrors, quantum entanglement...
Monte Carlo study of superconductivity in the three-band Emery model
International Nuclear Information System (INIS)
Frick, M.; Pattnaik, P.C.; Morgenstern, I.; Newns, D.M.; von der Linden, W.
1990-01-01
We have examined the three-band Hubbard model for the copper oxide planes in high-temperature superconductors using the projector quantum Monte Carlo method. We find no evidence for s-wave superconductivity
Few trapped quantum dipoles: quantum versus classical structures
Sánchez-Baena, J.; Mazzanti, F.; Boronat, J.
2018-01-01
We analyze the ground state of a two-dimensional quantum system of a few strongly confined dipolar bosons. Dipoles arrange in different stable structures that depend on the tilting polarization angle and the anisotropy of the confining trap. To this end, we use the exact diffusion Monte Carlo method and the quantum results are compared with classical ones obtained by stochastic optimization using simulated annealing. We establish the stability domains for the different patterns and estimate the transition boundaries delimiting them. Our results show significant differences between the classical and quantum regimes which are mainly due to the quantum kinetic energy.
Energy Technology Data Exchange (ETDEWEB)
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.
International Nuclear Information System (INIS)
Cramer, S.N.
1984-01-01
The MORSE code is a large general-use multigroup Monte Carlo code system. Although no claims can be made regarding its superiority in either theoretical details or Monte Carlo techniques, MORSE has been, since its inception at ORNL in the late 1960s, the most widely used Monte Carlo radiation transport code. The principal reason for this popularity is that MORSE is relatively easy to use, independent of any installation or distribution center, and it can be easily customized to fit almost any specific need. Features of the MORSE code are described
Entropic sampling in the path integral Monte Carlo method
International Nuclear Information System (INIS)
Vorontsov-Velyaminov, P N; Lyubartsev, A P
2003-01-01
We have extended the entropic sampling Monte Carlo method to the case of path integral representation of a quantum system. A two-dimensional density of states is introduced into path integral form of the quantum canonical partition function. Entropic sampling technique within the algorithm suggested recently by Wang and Landau (Wang F and Landau D P 2001 Phys. Rev. Lett. 86 2050) is then applied to calculate the corresponding entropy distribution. A three-dimensional quantum oscillator is considered as an example. Canonical distributions for a wide range of temperatures are obtained in a single simulation run, and exact data for the energy are reproduced
Quasi-diagonal inhomogeneous closure for classical and quantum statistical dynamics
Frederiksen, Jorgen S.
2017-10-01
The Quasi-diagonal Direct Interaction Approximation (QDIA) closure equations are formulated for inhomogeneous classical and quantum fields interacting through dynamical equations with quadratic nonlinearity and with first or second-order time derivatives. Associated more complex inhomogeneous DIA and Self-energy closure equations are expounded as part of the derivation. The QDIA employs a bare vertex approximation and is only a few times more computationally intensive than the homogeneous DIA. Examples of applications to turbulent classical geophysical and Navier Stokes fluids, including non-Gaussian noise, to classical and quantum Klein-Gordon equations with g ϕ3 Lagrangian interaction, and to coupled field-auxiliary field equations associated with λ ϕ4 Lagrangian interaction are presented.
Monte Carlo codes and Monte Carlo simulator program
International Nuclear Information System (INIS)
Higuchi, Kenji; Asai, Kiyoshi; Suganuma, Masayuki.
1990-03-01
Four typical Monte Carlo codes KENO-IV, MORSE, MCNP and VIM have been vectorized on VP-100 at Computing Center, JAERI. The problems in vector processing of Monte Carlo codes on vector processors have become clear through the work. As the result, it is recognized that these are difficulties to obtain good performance in vector processing of Monte Carlo codes. A Monte Carlo computing machine, which processes the Monte Carlo codes with high performances is being developed at our Computing Center since 1987. The concept of Monte Carlo computing machine and its performance have been investigated and estimated by using a software simulator. In this report the problems in vectorization of Monte Carlo codes, Monte Carlo pipelines proposed to mitigate these difficulties and the results of the performance estimation of the Monte Carlo computing machine by the simulator are described. (author)
Optimization using quantum mechanics: quantum annealing through adiabatic evolution
International Nuclear Information System (INIS)
Santoro, Giuseppe E; Tosatti, Erio
2006-01-01
We review here some recent work in the field of quantum annealing, alias adiabatic quantum computation. The idea of quantum annealing is to perform optimization by a quantum adiabatic evolution which tracks the ground state of a suitable time-dependent Hamiltonian, where 'ℎ' is slowly switched off. We illustrate several applications of quantum annealing strategies, starting from textbook toy-models-double-well potentials and other one-dimensional examples, with and without disorder. These examples display in a clear way the crucial differences between classical and quantum annealing. We then discuss applications of quantum annealing to challenging hard optimization problems, such as the random Ising model, the travelling salesman problem and Boolean satisfiability problems. The techniques used to implement quantum annealing are either deterministic Schroedinger's evolutions, for the toy models, or path-integral Monte Carlo and Green's function Monte Carlo approaches, for the hard optimization problems. The crucial role played by disorder and the associated non-trivial Landau-Zener tunnelling phenomena is discussed and emphasized. (topical review)
Hrivnacova, I; Berejnov, V V; Brun, R; Carminati, F; Fassò, A; Futo, E; Gheata, A; Caballero, I G; Morsch, Andreas
2003-01-01
The concept of Virtual Monte Carlo (VMC) has been developed by the ALICE Software Project to allow different Monte Carlo simulation programs to run without changing the user code, such as the geometry definition, the detector response simulation or input and output formats. Recently, the VMC classes have been integrated into the ROOT framework, and the other relevant packages have been separated from the AliRoot framework and can be used individually by any other HEP project. The general concept of the VMC and its set of base classes provided in ROOT will be presented. Existing implementations for Geant3, Geant4 and FLUKA and simple examples of usage will be described.
Auxiliary fields in the geometrical relativistic particle dynamics
International Nuclear Information System (INIS)
Amador, A; Bagatella, N; Rojas, E; Cordero, R
2008-01-01
We describe how to construct the dynamics of relativistic particles, following either timelike or null curves, by means of an auxiliary variables method instead of the standard theory of deformations for curves. There are interesting physical particle models governed by actions that involve higher order derivatives of the embedding functions of the worldline. We point out that the mechanical content of such models can be extracted wisely from a lower order action, which can be performed by implementing in the action a finite number of constraints that involve the geometrical relationship structures inherent to a curve and by using a covariant formalism. We emphasize our approach for null curves. For such systems, the natural time parameter is a pseudo-arclength whose properties resemble those of the standard proper time. We illustrate the formalism by applying it to some models for relativistic particles
Auxiliary fields in the geometrical relativistic particle dynamics
Energy Technology Data Exchange (ETDEWEB)
Amador, A; Bagatella, N; Rojas, E [Departamento de Fisica, Facultad de Fisica e Inteligencia Artificial, Universidad Veracruzana, 91000 Xalapa, Veracruz (Mexico); Cordero, R [Departamento de Fisica, Escuela Superior de Fisica y Matematicas del I.P.N, Edificio 9, 07738 Mexico D.F (Mexico)], E-mail: aramador@gmail.com, E-mail: nbagatella@uv.mx, E-mail: cordero@esfm.ipn.mx, E-mail: efrojas@uv.mx
2008-03-21
We describe how to construct the dynamics of relativistic particles, following either timelike or null curves, by means of an auxiliary variables method instead of the standard theory of deformations for curves. There are interesting physical particle models governed by actions that involve higher order derivatives of the embedding functions of the worldline. We point out that the mechanical content of such models can be extracted wisely from a lower order action, which can be performed by implementing in the action a finite number of constraints that involve the geometrical relationship structures inherent to a curve and by using a covariant formalism. We emphasize our approach for null curves. For such systems, the natural time parameter is a pseudo-arclength whose properties resemble those of the standard proper time. We illustrate the formalism by applying it to some models for relativistic particles.
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 7; Issue 3. Markov Chain Monte Carlo - Examples. Arnab Chakraborty. General Article Volume 7 Issue 3 March 2002 pp 25-34. Fulltext. Click here to view fulltext PDF. Permanent link: https://www.ias.ac.in/article/fulltext/reso/007/03/0025-0034. Keywords.
Kalos, Melvin H
2008-01-01
This introduction to Monte Carlo methods seeks to identify and study the unifying elements that underlie their effective application. Initial chapters provide a short treatment of the probability and statistics needed as background, enabling those without experience in Monte Carlo techniques to apply these ideas to their research.The book focuses on two basic themes: The first is the importance of random walks as they occur both in natural stochastic systems and in their relationship to integral and differential equations. The second theme is that of variance reduction in general and importance sampling in particular as a technique for efficient use of the methods. Random walks are introduced with an elementary example in which the modeling of radiation transport arises directly from a schematic probabilistic description of the interaction of radiation with matter. Building on this example, the relationship between random walks and integral equations is outlined
Energy Technology Data Exchange (ETDEWEB)
Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-06-16
This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating π), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.
Wormhole Hamiltonian Monte Carlo
Lan, S; Streets, J; Shahbaba, B
2014-01-01
Copyright © 2014, Association for the Advancement of Artificial Intelligence. 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, espe...
International Nuclear Information System (INIS)
Creutz, M.
1986-01-01
The author discusses a recently developed algorithm for simulating statistical systems. The procedure interpolates between molecular dynamics methods and canonical Monte Carlo. The primary advantages are extremely fast simulations of discrete systems such as the Ising model and a relative insensitivity to random number quality. A variation of the algorithm gives rise to a deterministic dynamics for Ising spins. This model may be useful for high speed simulation of non-equilibrium phenomena
Energy Technology Data Exchange (ETDEWEB)
Brockway, D.; Soran, P.; Whalen, P.
1985-01-01
A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.
High precision measurements of quantum critical properties for 3D quantum antiferromagnets
Meng, Zi Yang; Qing, Yan Qi; Normand, Bruce; Sandvik, Anders
2015-03-01
Using large-scale quantum Monte Carlo (QMC) simulations, we study the quantum phase transitions in three-dimensional S=1/2 dimerized Heisenberg antiferromagnets. We obtain high precision results on the quantum critical properties of the transition from antiferromagnetically ordered phase to the magnetically disordered dimerized phase. With careful finite size scaling analysis and improved estimator of physical observables in the QMC simulations, we are able to extract the precise logarithmic corrections to quantum phase transition in our system governed by the 3+1 O(3) universality class. Finite temperature quantum critical properties in excitation spectra are obtained as well.
Monte Carlo simulated dynamical magnetization of single-chain magnets
Energy Technology Data Exchange (ETDEWEB)
Li, Jun; Liu, Bang-Gui, E-mail: bgliu@iphy.ac.cn
2015-03-15
Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn{sub 2}Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are in good agreement with experimental results under typical temperatures and sweeping rates, and simulated coercive fields as functions of temperature are also consistent with experimental curves. Further analysis indicates that the magnetization reversal is determined by both thermal-activated effects and quantum spin tunnelings. These can help explore basic properties and applications of such important magnetic systems. - Highlights: • Monte Carlo simulated magnetization curves are in good agreement with experimental results. • Simulated coercive fields as functions of temperature are consistent with experimental results. • The magnetization reversal is understood in terms of the Monte Carlo simulations.
Monte Carlo Simulation in Statistical Physics An Introduction
Binder, Kurt
2010-01-01
Monte Carlo Simulation in Statistical Physics deals with the computer simulation of many-body systems in condensed-matter physics and related fields of physics, chemistry and beyond, to traffic flows, stock market fluctuations, etc.). Using random numbers generated by a computer, probability distributions are calculated, allowing the estimation of the thermodynamic properties of various systems. This book describes the theoretical background to several variants of these Monte Carlo methods and gives a systematic presentation from which newcomers can learn to perform such simulations and to analyze their results. The fifth edition covers Classical as well as Quantum Monte Carlo methods. Furthermore a new chapter on the sampling of free-energy landscapes has been added. To help students in their work a special web server has been installed to host programs and discussion groups (http://wwwcp.tphys.uni-heidelberg.de). Prof. Binder was awarded the Berni J. Alder CECAM Award for Computational Physics 2001 as well ...
Applicability of quasi-Monte Carlo for lattice systems
Energy Technology Data Exchange (ETDEWEB)
Ammon, Andreas [Berlin Humboldt-Univ. (Germany). Dept. of Physics; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Hartung, Tobias [King' s College London (United Kingdom). Dept. of Mathematics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Leovey, Hernan; Griewank, Andreas [Berlin Humboldt-Univ. (Germany). Dept. of Mathematics; Mueller-Preussker, Michael [Berlin Humboldt-Univ. (Germany). Dept. of Physics
2013-11-15
This project investigates the applicability of quasi-Monte Carlo methods to Euclidean lattice systems in order to improve the asymptotic error scaling of observables for such theories. The error of an observable calculated by averaging over random observations generated from ordinary Monte Carlo simulations scales like N{sup -1/2}, where N is the number of observations. By means of quasi-Monte Carlo methods it is possible to improve this scaling for certain problems to N{sup -1}, or even further if the problems are regular enough. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling of all investigated observables in both cases.
Applicability of quasi-Monte Carlo for lattice systems
International Nuclear Information System (INIS)
Ammon, Andreas; Deutsches Elektronen-Synchrotron; Hartung, Tobias; Jansen, Karl; Leovey, Hernan; Griewank, Andreas; Mueller-Preussker, Michael
2013-11-01
This project investigates the applicability of quasi-Monte Carlo methods to Euclidean lattice systems in order to improve the asymptotic error scaling of observables for such theories. The error of an observable calculated by averaging over random observations generated from ordinary Monte Carlo simulations scales like N -1/2 , where N is the number of observations. By means of quasi-Monte Carlo methods it is possible to improve this scaling for certain problems to N -1 , or even further if the problems are regular enough. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling of all investigated observables in both cases.
Unifying static and dynamic properties in three-dimensional quantum antiferromagnets
Scammell, H. D.; Kharkov, Y.; Qin, Yan Qi; Meng, Zi Yang; Normand, B.; Sushkov, O. P.
2017-11-01
Quantum Monte Carlo simulations offer an unbiased means to study the static and dynamic properties of quantum critical systems, while quantum field theory provides direct analytical results. We study three-dimensional, critical quantum antiferromagnets by performing a combined analysis using both quantum field theory calculations and quantum Monte Carlo data. Explicitly, we analyze the order parameter (staggered magnetization), Néel temperature, quasiparticle gaps, and the susceptibilities in the scalar and vector channels. We connect the two approaches by deriving descriptions of the quantum Monte Carlo observables in terms of the quasiparticle excitations of the field theory. The remarkable agreement not only unifies the description of the static and dynamic properties of the system but also constitutes a thorough test of perturbative O(3) quantum field theory and opens new avenues for the analytical guidance of detailed numerical studies.
Strings, Projected Entangled Pair States, and variational Monte Carlo methods
Schuch, Norbert; Wolf, Michael M.; Verstraete, Frank; Cirac, J. Ignacio
2007-01-01
We introduce string-bond states, a class of states obtained by placing strings of operators on a lattice, which encompasses the relevant states in Quantum Information. For string-bond states, expectation values of local observables can be computed efficiently using Monte Carlo sampling, making them suitable for a variational abgorithm which extends DMRG to higher dimensional and irregular systems. Numerical results demonstrate the applicability of these states to the simulation of many-body s...
Quantum walks, quantum gates, and quantum computers
International Nuclear Information System (INIS)
Hines, Andrew P.; Stamp, P. C. E.
2007-01-01
The physics of quantum walks on graphs is formulated in Hamiltonian language, both for simple quantum walks and for composite walks, where extra discrete degrees of freedom live at each node of the graph. It is shown how to map between quantum walk Hamiltonians and Hamiltonians for qubit systems and quantum circuits; this is done for both single-excitation and multiexcitation encodings. Specific examples of spin chains, as well as static and dynamic systems of qubits, are mapped to quantum walks, and walks on hyperlattices and hypercubes are mapped to various gate systems. We also show how to map a quantum circuit performing the quantum Fourier transform, the key element of Shor's algorithm, to a quantum walk system doing the same. The results herein are an essential preliminary to a Hamiltonian formulation of quantum walks in which coupling to a dynamic quantum environment is included
Jazz Club
2012-01-01
The 5th edition of the "Monts Jura Jazz Festival" that will take place on September 21st and 22nd 2012 at the Esplanade du Lac in Divonne-les-Bains. This festival is organized by the "CERN Jazz Club" with the support of the "CERN Staff Association". This festival is a major musical event in the French/Swiss area and proposes a world class program with jazz artists such as D.Lockwood and D.Reinhardt. More information on http://www.jurajazz.com.
International Nuclear Information System (INIS)
Talley, T.L.; Evans, F.
1988-01-01
Prior work demonstrated the importance of nuclear scattering to fusion product energy deposition in hot plasmas. This suggests careful examination of nuclear physics details in burning plasma simulations. An existing Monte Carlo fast ion transport code is being expanded to be a test bed for this examination. An initial extension, the energy deposition of fast alpha particles in a hot deuterium plasma, is reported. The deposition times and deposition ranges are modified by allowing nuclear scattering. Up to 10% of the initial alpha particle energy is carried to greater ranges and times by the more mobile recoil deuterons. 4 refs., 5 figs., 2 tabs
2012-01-01
The 5th edition of the "Monts Jura Jazz Festival" will take place at the Esplanade du Lac in Divonne-les-Bains, France on September 21 and 22. This festival organized by the CERN Jazz Club and supported by the CERN Staff Association is becoming a major musical event in the Geneva region. International Jazz artists like Didier Lockwood and David Reinhardt are part of this year outstanding program. Full program and e-tickets are available on the festival website. Don't miss this great festival!
Le Gouët, Jean-Louis; Moiseev, Sergey
2012-06-01
Interaction of quantum radiation with multi-particle ensembles has sparked off intense research efforts during the past decade. Emblematic of this field is the quantum memory scheme, where a quantum state of light is mapped onto an ensemble of atoms and then recovered in its original shape. While opening new access to the basics of light-atom interaction, quantum memory also appears as a key element for information processing applications, such as linear optics quantum computation and long-distance quantum communication via quantum repeaters. Not surprisingly, it is far from trivial to practically recover a stored quantum state of light and, although impressive progress has already been accomplished, researchers are still struggling to reach this ambitious objective. This special issue provides an account of the state-of-the-art in a fast-moving research area that makes physicists, engineers and chemists work together at the forefront of their discipline, involving quantum fields and atoms in different media, magnetic resonance techniques and material science. Various strategies have been considered to store and retrieve quantum light. The explored designs belong to three main—while still overlapping—classes. In architectures derived from photon echo, information is mapped over the spectral components of inhomogeneously broadened absorption bands, such as those encountered in rare earth ion doped crystals and atomic gases in external gradient magnetic field. Protocols based on electromagnetic induced transparency also rely on resonant excitation and are ideally suited to the homogeneous absorption lines offered by laser cooled atomic clouds or ion Coulomb crystals. Finally off-resonance approaches are illustrated by Faraday and Raman processes. Coupling with an optical cavity may enhance the storage process, even for negligibly small atom number. Multiple scattering is also proposed as a way to enlarge the quantum interaction distance of light with matter. The
Hartle, James B.
2018-01-01
A quantum theory of the universe consists of a theory of its quantum dynamics and a theory of its quantum state The theory predicts quantum multiverses in the form of decoherent sets of alternative histories describing the evolution of the universe's spacetime geometry and matter content. These consequences follow: (a) The universe generally exhibits different quantum multiverses at different levels and kinds of coarse graining. (b) Quantum multiverses are not a choice or an assumption but ar...
Kolobov, Mikhail I
2007-01-01
Quantum Imaging is a newly born branch of quantum optics that investigates the ultimate performance limits of optical imaging allowed by the laws of quantum mechanics. Using the methods and techniques from quantum optics, quantum imaging addresses the questions of image formation, processing and detection with sensitivity and resolution exceeding the limits of classical imaging. This book contains the most important theoretical and experimental results achieved by the researchers of the Quantum Imaging network, a research programme of the European Community.
Wu, Lian-Ao; Lidar, Daniel A.
2005-01-01
When quantum communication networks proliferate they will likely be subject to a new type of attack: by hackers, virus makers, and other malicious intruders. Here we introduce the concept of "quantum malware" to describe such human-made intrusions. We offer a simple solution for storage of quantum information in a manner which protects quantum networks from quantum malware. This solution involves swapping the quantum information at random times between the network and isolated, distributed an...
Khrennikov, Andrei
2014-01-01
The present wave of interest in quantum foundations is caused by the tremendous development of quantum information science and its applications to quantum computing and quantum communication. It has become clear that some of the difficulties encountered in realizations of quantum information processing have roots at the very fundamental level. To solve such problems, quantum theory has to be reconsidered. This book is devoted to the analysis of the probabilistic structure of quantum theory, probing the limits of classical probabilistic representation of quantum phenomena.
Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons
Kröger, H.
2003-01-01
We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.
International Nuclear Information System (INIS)
Ohta, Shigemi
1996-01-01
The Self-Test Monte Carlo (STMC) method resolves the main problems in using algebraic pseudo-random numbers for Monte Carlo (MC) calculations: that they can interfere with MC algorithms and lead to erroneous results, and that such an error often cannot be detected without known exact solution. STMC is based on good randomness of about 10 10 bits available from physical noise or transcendental numbers like π = 3.14---. Various bit modifiers are available to get more bits for applications that demands more than 10 10 random bits such as lattice quantum chromodynamics (QCD). These modifiers are designed so that a) each of them gives a bit sequence comparable in randomness as the original if used separately from each other, and b) their mutual interference when used jointly in a single MC calculation is adjustable. Intermediate data of the MC calculation itself are used to quantitatively test and adjust the mutual interference of the modifiers in respect of the MC algorithm. STMC is free of systematic error and gives reliable statistical error. Also it can be easily implemented on vector and parallel supercomputers. (author)
Markov Chain Monte Carlo Methods
Indian Academy of Sciences (India)
time Technical Consultant to. Systat Software Asia-Pacific. (P) Ltd., in Bangalore, where the technical work for the development of the statistical software Systat takes place. His research interests have been in statistical pattern recognition and biostatistics. Keywords. Markov chain, Monte Carlo sampling, Markov chain Monte.
Markov Chain Monte Carlo Methods
Indian Academy of Sciences (India)
ter of the 20th century, due to rapid developments in computing technology ... early part of this development saw a host of Monte ... These iterative. Monte Carlo procedures typically generate a random se- quence with the Markov property such that the Markov chain is ergodic with a limiting distribution coinciding with the ...
Monte Carlo Methods in Physics
International Nuclear Information System (INIS)
Santoso, B.
1997-01-01
Method of Monte Carlo integration is reviewed briefly and some of its applications in physics are explained. A numerical experiment on random generators used in the monte Carlo techniques is carried out to show the behavior of the randomness of various methods in generating them. To account for the weight function involved in the Monte Carlo, the metropolis method is used. From the results of the experiment, one can see that there is no regular patterns of the numbers generated, showing that the program generators are reasonably good, while the experimental results, shows a statistical distribution obeying statistical distribution law. Further some applications of the Monte Carlo methods in physics are given. The choice of physical problems are such that the models have available solutions either in exact or approximate values, in which comparisons can be mode, with the calculations using the Monte Carlo method. Comparison show that for the models to be considered, good agreement have been obtained
International Nuclear Information System (INIS)
Anon.
1990-01-01
The book is on quantum mechanics. The emphasis is on the basic concepts and the methodology. The chapters include: Breakdown of classical concepts; Quantum mechanical concepts; Basic postulates of quantum mechanics; solution of problems in quantum mechanics; Simple harmonic oscillator; and Angular Momentum
International Nuclear Information System (INIS)
Reynaud, S.; Giacobino, S.; Zinn-Justin, J.
1997-01-01
This course is dedicated to present in a pedagogical manner the recent developments in peculiar fields concerned by quantum fluctuations: quantum noise in optics, light propagation through dielectric media, sub-Poissonian light generated by lasers and masers, quantum non-demolition measurements, quantum electrodynamics applied to cavities and electrical circuits involving superconducting tunnel junctions. (A.C.)
Lanzagorta, Marco
2011-01-01
This book offers a concise review of quantum radar theory. Our approach is pedagogical, making emphasis on the physics behind the operation of a hypothetical quantum radar. We concentrate our discussion on the two major models proposed to date: interferometric quantum radar and quantum illumination. In addition, this book offers some new results, including an analytical study of quantum interferometry in the X-band radar region with a variety of atmospheric conditions, a derivation of a quantum radar equation, and a discussion of quantum radar jamming.This book assumes the reader is familiar w
Deep Neural Network Detects Quantum Phase Transition
Arai, Shunta; Ohzeki, Masayuki; Tanaka, Kazuyuki
2018-03-01
We detect the quantum phase transition of a quantum many-body system by mapping the observed results of the quantum state onto a neural network. In the present study, we utilized the simplest case of a quantum many-body system, namely a one-dimensional chain of Ising spins with the transverse Ising model. We prepared several spin configurations, which were obtained using repeated observations of the model for a particular strength of the transverse field, as input data for the neural network. Although the proposed method can be employed using experimental observations of quantum many-body systems, we tested our technique with spin configurations generated by a quantum Monte Carlo simulation without initial relaxation. The neural network successfully identified the strength of transverse field only from the spin configurations, leading to consistent estimations of the critical point of our model Γc = J.
International Nuclear Information System (INIS)
Stapp, H.P.
1988-12-01
Quantum ontologies are conceptions of the constitution of the universe that are compatible with quantum theory. The ontological orientation is contrasted to the pragmatic orientation of science, and reasons are given for considering quantum ontologies both within science, and in broader contexts. The principal quantum ontologies are described and evaluated. Invited paper at conference: Bell's Theorem, Quantum Theory, and Conceptions of the Universe, George Mason University, October 20-21, 1988. 16 refs
Parallelizing Monte Carlo with PMC
International Nuclear Information System (INIS)
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
Quantum Computer Games: Quantum Minesweeper
Gordon, Michal; Gordon, Goren
2010-01-01
The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…
Exponential complexity and ontological theories of quantum mechanics
International Nuclear Information System (INIS)
Montina, A.
2008-01-01
Ontological theories of quantum mechanics describe a single system by means of well-defined classical variables and attribute the quantum uncertainties to our ignorance about the underlying reality represented by these variables. We consider the general class of ontological theories describing a quantum system by a set of variables with Markovian (either deterministic or stochastic) evolution. We provide proof that the number of continuous variables cannot be smaller than 2N-2, N being the Hilbert-space dimension. Thus, any ontological Markovian theory of quantum mechanics requires a number of variables which grows exponentially with the physical size. This result is relevant also in the framework of quantum Monte Carlo methods
A quantum–quantum Metropolis algorithm
Yung, Man-Hong; Aspuru-Guzik, Alán
2012-01-01
The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature. PMID:22215584
Lectures on Monte Carlo methods
Madras, Neal
2001-01-01
Monte Carlo methods form an experimental branch of mathematics that employs simulations driven by random number generators. These methods are often used when others fail, since they are much less sensitive to the "curse of dimensionality", which plagues deterministic methods in problems with a large number of variables. Monte Carlo methods are used in many fields: mathematics, statistics, physics, chemistry, finance, computer science, and biology, for instance. This book is an introduction to Monte Carlo methods for anyone who would like to use these methods to study various kinds of mathemati
Path integral Monte Carlo and the electron gas
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
Wormhole Hamiltonian Monte Carlo
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
Wormhole Hamiltonian Monte Carlo.
Lan, Shiwei; Streets, Jeffrey; Shahbaba, Babak
2014-07-31
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.
Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; Sanz, M.; Solano, E.
2016-01-01
Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems. PMID:27381511
Advanced Multilevel Monte Carlo Methods
Jasra, Ajay
2017-04-24
This article reviews the application of advanced Monte Carlo techniques in the context of Multilevel Monte Carlo (MLMC). MLMC is a strategy employed to compute expectations which can be biased in some sense, for instance, by using the discretization of a associated probability law. The MLMC approach works with a hierarchy of biased approximations which become progressively more accurate and more expensive. Using a telescoping representation of the most accurate approximation, the method is able to reduce the computational cost for a given level of error versus i.i.d. sampling from this latter approximation. All of these ideas originated for cases where exact sampling from couples in the hierarchy is possible. This article considers the case where such exact sampling is not currently possible. We consider Markov chain Monte Carlo and sequential Monte Carlo methods which have been introduced in the literature and we describe different strategies which facilitate the application of MLMC within these methods.
Geology of Maxwell Montes, Venus
Head, J. W.; Campbell, D. B.; Peterfreund, A. R.; Zisk, S. A.
1984-01-01
Maxwell Montes represent the most distinctive topography on the surface of Venus, rising some 11 km above mean planetary radius. The multiple data sets of the Pioneer missing and Earth based radar observations to characterize Maxwell Montes are analyzed. Maxwell Montes is a porkchop shaped feature located at the eastern end of Lakshmi Planum. The main massif trends about North 20 deg West for approximately 1000 km and the narrow handle extends several hundred km West South-West WSW from the north end of the main massif, descending down toward Lakshmi Planum. The main massif is rectilinear and approximately 500 km wide. The southern and northern edges of Maxwell Montes coincide with major topographic boundaries defining the edge of Ishtar Terra.
Handbook of Monte Carlo methods
National Research Council Canada - National Science Library
Kroese, Dirk P; Taimre, Thomas; Botev, Zdravko I
2011-01-01
... in rapid succession, the staggering number of related techniques, ideas, concepts and algorithms makes it difficult to maintain an overall picture of the Monte Carlo approach. This book attempts to encapsulate the emerging dynamics of this field of study"--
Monte Carlo simulation for IRRMA
International Nuclear Information System (INIS)
Gardner, R.P.; Liu Lianyan
2000-01-01
Monte Carlo simulation is fast becoming a standard approach for many radiation applications that were previously treated almost entirely by experimental techniques. This is certainly true for Industrial Radiation and Radioisotope Measurement Applications - IRRMA. The reasons for this include: (1) the increased cost and inadequacy of experimentation for design and interpretation purposes; (2) the availability of low cost, large memory, and fast personal computers; and (3) the general availability of general purpose Monte Carlo codes that are increasingly user-friendly, efficient, and accurate. This paper discusses the history and present status of Monte Carlo simulation for IRRMA including the general purpose (GP) and specific purpose (SP) Monte Carlo codes and future needs - primarily from the experience of the authors
Adjoint electron Monte Carlo calculations
International Nuclear Information System (INIS)
Jordan, T.M.
1986-01-01
Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment
Quasi-Monte Carlo methods for lattice systems. A first look
Energy Technology Data Exchange (ETDEWEB)
Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik
2013-02-15
We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
Quantum computers and quantum computations
International Nuclear Information System (INIS)
Valiev, Kamil' A
2005-01-01
This review outlines the principles of operation of quantum computers and their elements. The theory of ideal computers that do not interact with the environment and are immune to quantum decohering processes is presented. Decohering processes in quantum computers are investigated. The review considers methods for correcting quantum computing errors arising from the decoherence of the state of the quantum computer, as well as possible methods for the suppression of the decohering processes. A brief enumeration of proposed quantum computer realizations concludes the review. (reviews of topical problems)
Quantum robots and quantum computers
Energy Technology Data Exchange (ETDEWEB)
Benioff, P.
1998-07-01
Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.
Monte Carlo Transverse Emittance Study on Cs2Te
Banfi, F; Galimberti, P G; Giannetti, C; Pagliara, S; Parmigiani, F; Pedersoli, E
2005-01-01
A Monte Carlo study of electron transport in Cs2Te films is performed to investigate the transverse emittance epsilon at the cathode surface. We find the photoemitted electron angular distribution and explain the physical mechanism involved in the process, a mechanism hindered by the statistical nature of the Monte Carlo method. The effects of electron-phonon scattering are discussed. The transverse emittance is calculated for different radiation wavelengths and a laser spot size of 1.5*10(-3) m. For a laser radiation at 265 nm we find epsilon = 0.56 mm-mrad. The dependence of epsilon and the quantum yield on the electron affinity Ea is also investigated. The data shows the importance of aging/contamination on the material.
Estimation of beryllium ground state energy by Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)
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.
Kiefer, Claus; Sandhoefer, Barbara
2008-01-01
We give an introduction into quantum cosmology with emphasis on its conceptual parts. After a general motivation we review the formalism of canonical quantum gravity on which discussions of quantum cosmology are usually based. We then present the minisuperspace Wheeler--DeWitt equation and elaborate on the problem of time, the imposition of boundary conditions, the semiclassical approximation, the origin of irreversibility, and singularity avoidance. Restriction is made to quantum geometrodyn...
Quantum phase transition of the transverse-field quantum Ising model on scale-free networks.
Yi, Hangmo
2015-01-01
I investigate the quantum phase transition of the transverse-field quantum Ising model in which nearest neighbors are defined according to the connectivity of scale-free networks. Using a continuous-time quantum Monte Carlo simulation method and the finite-size scaling analysis, I identify the quantum critical point and study its scaling characteristics. For the degree exponent λ=6, I obtain results that are consistent with the mean-field theory. For λ=4.5 and 4, however, the results suggest that the quantum critical point belongs to a non-mean-field universality class. Further simulations indicate that the quantum critical point remains mean-field-like if λ>5, but it continuously deviates from the mean-field theory as λ becomes smaller.
Coleman, Piers; Schofield, Andrew J
2005-01-20
As we mark the centenary of Albert Einstein's seminal contribution to both quantum mechanics and special relativity, we approach another anniversary--that of Einstein's foundation of the quantum theory of solids. But 100 years on, the same experimental measurement that puzzled Einstein and his contemporaries is forcing us to question our understanding of how quantum matter transforms at ultra-low temperatures.
Indian Academy of Sciences (India)
It was suggested that the dynamics of quantum systems could be used to perform computation in a much more efficient way. After this initial excitement, things slowed down for some time till 1994 when Peter Shor announced his polynomial time factorization algorithm 1 which uses quantum dynamics. The study of quantum ...
Indian Academy of Sciences (India)
quantum dynamics. The study of quantum systems for computation has come into its own since then. In this article we will look at a few concepts which make this framewor k so powerful. 2. Quantum Physics Basics. Consider an electron (say, in a H atom) with two energy levels (ground state and one excited state). In general ...
Indian Academy of Sciences (India)
In the first part of this article, we had looked at how quantum physics can be harnessed to make the building blocks of a quantum computer. In this concluding part, we look at algorithms which can exploit the power of this computational device, and some practical difficulties in building such a device. Quantum Algorithms.
Quantum dynamics of quantum bits
International Nuclear Information System (INIS)
Nguyen, Bich Ha
2011-01-01
The theory of coherent oscillations of the matrix elements of the density matrix of the two-state system as a quantum bit is presented. Different calculation methods are elaborated in the case of a free quantum bit. Then the most appropriate methods are applied to the study of the density matrices of the quantum bits interacting with a classical pumping radiation field as well as with the quantum electromagnetic field in a single-mode microcavity. The theory of decoherence of a quantum bit in Markovian approximation is presented. The decoherence of a quantum bit interacting with monoenergetic photons in a microcavity is also discussed. The content of the present work can be considered as an introduction to the study of the quantum dynamics of quantum bits. (review)
Path-integral Monte Carlo method for the local Z2 Berry phase.
Motoyama, Yuichi; Todo, Synge
2013-02-01
We present a loop cluster algorithm Monte Carlo method for calculating the local Z(2) Berry phase of the quantum spin models. The Berry connection, which is given as the inner product of two ground states with different local twist angles, is expressed as a Monte Carlo average on the worldlines with fixed spin configurations at the imaginary-time boundaries. The "complex weight problem" caused by the local twist is solved by adopting the meron cluster algorithm. We present the results of simulation on the antiferromagnetic Heisenberg model on an out-of-phase bond-alternating ladder to demonstrate that our method successfully detects the change in the valence bond pattern at the quantum phase transition point. We also propose that the gauge-fixed local Berry connection can be an effective tool to estimate precisely the quantum critical point.
Multilevel sequential Monte Carlo samplers
Beskos, Alexandros
2016-08-29
In this article we consider the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods which depend on the step-size level . hL. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretization levels . âˆž>h0>h1â‹¯>hL. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence and a sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. It is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context. That is, relative to exact sampling and Monte Carlo for the distribution at the finest level . hL. The approach is numerically illustrated on a Bayesian inverse problem. Â© 2016 Elsevier B.V.
Moulick, Subhayan Roy; Panigrahi, Prasanta K.
2016-06-01
We propose the idea of a quantum cheque scheme, a cryptographic protocol in which any legitimate client of a trusted bank can issue a cheque, that cannot be counterfeited or altered in anyway, and can be verified by a bank or any of its branches. We formally define a quantum cheque and present the first unconditionally secure quantum cheque scheme and show it to be secure against any no-signalling adversary. The proposed quantum cheque scheme can been perceived as the quantum analog of Electronic Data Interchange, as an alternate for current e-Payment Gateways.
Monte Carlo simulation of a prototype photodetector used in radiotherapy
Kausch, C; Albers, D; Schmidt, R; Schreiber, B
2000-01-01
The imaging performance of prototype electronic portal imaging devices (EPID) has been investigated. Monte Carlo simulations have been applied to calculate the modulation transfer function (MTF( f )), the noise power spectrum (NPS( f )) and the detective quantum efficiency (DQE( f )) for different new type of EPIDs, which consist of a detector combination of metal or polyethylene (PE), a phosphor layer of Gd sub 2 O sub 2 S and a flat array of photodiodes. The simulated results agree well with measurements. Based on simulated results, possible optimization of these devices is discussed.
Monte Carlo simulation of lattice bosons in three dimensions
International Nuclear Information System (INIS)
Blaer, A.; Han, J.
1992-01-01
We present an algorithm for calculating the thermodynamic properties of a system of nonrelativistic bosons on a three-dimensional spatial lattice. The method, which maps the three-dimensional quantum system onto a four-dimensional classical system, uses Monte Carlo sampling of configurations in either the canonical or the grand canonical ensemble. Our procedure is applicable to any system of lattice bosons with arbitrary short-range interactions. We test the algorithm by computing the temperature dependence of the energy, the heat capacity, and the condensate fraction of the free Bose gas
International Nuclear Information System (INIS)
Kouwenhoven, L.; Marcus, C.
1998-01-01
Quantum dots are man-made ''droplets'' of charge that can contain anything from a single electron to a collection of several thousand. Their typical dimensions range from nanometres to a few microns, and their size, shape and interactions can be precisely controlled through the use of advanced nanofabrication technology. The physics of quantum dots shows many parallels with the behaviour of naturally occurring quantum systems in atomic and nuclear physics. Indeed, quantum dots exemplify an important trend in condensed-matter physics in which researchers study man-made objects rather than real atoms or nuclei. As in an atom, the energy levels in a quantum dot become quantized due to the confinement of electrons. With quantum dots, however, an experimentalist can scan through the entire periodic table by simply changing a voltage. In this article the authors describe how quantum dots make it possible to explore new physics in regimes that cannot otherwise be accessed in the laboratory. (UK)
Monte Carlo simulation of experiments
International Nuclear Information System (INIS)
Opat, G.I.
1977-07-01
An outline of the technique of computer simulation of particle physics experiments by the Monte Carlo method is presented. Useful special purpose subprograms are listed and described. At each stage the discussion is made concrete by direct reference to the programs SIMUL8 and its variant MONTE-PION, written to assist in the analysis of the radiative decay experiments μ + → e + ν sub(e) antiνγ and π + → e + ν sub(e)γ, respectively. These experiments were based on the use of two large sodium iodide crystals, TINA and MINA, as e and γ detectors. Instructions for the use of SIMUL8 and MONTE-PION are given. (author)
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
Czech Academy of Sciences Publication Activity Database
Dubecký, M.; Jurečka, P.; Derian, R.; Hobza, Pavel; Otyepka, M.; Mitas, L.
2013-01-01
Roč. 9, č. 10 (2013), s. 4287-4292 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/30.0004; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/20.0058 Institutional support: RVO:61388963 Keywords : Gaussian-basis sets * wave-functions * electronic-structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013
Markov Chain Monte Carlo Methods-Simple Monte Carlo
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 8; Issue 4. Markov Chain Monte Carlo ... New York 14853, USA. Indian Statistical Institute 8th Mile, Mysore Road Bangalore 560 059, India. Systat Software Asia-Pacific (PI Ltd., Floor 5, 'C' Tower Golden Enclave, Airport Road Bangalore 560017, India.
Fermion-induced quantum critical points.
Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong
2017-08-22
A unified theory of quantum critical points beyond the conventional Landau-Ginzburg-Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau-Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such type of Landau-forbidden quantum critical points are induced by gapless fermions, we call them fermion-induced quantum critical points. We further introduce a microscopic model of SU(N) fermions on the honeycomb lattice featuring a transition between Dirac semimetals and Kekule valence bond solids. Remarkably, our large-scale sign-problem-free Majorana quantum Monte Carlo simulations show convincing evidences of a fermion-induced quantum critical points for N = 2, 3, 4, 5 and 6, consistent with the renormalization group analysis. We finally discuss possible experimental realizations of the fermion-induced quantum critical points in graphene and graphene-like materials.Quantum phase transitions are governed by Landau-Ginzburg theory and the exceptions are rare. Here, Li et al. propose a type of Landau-forbidden quantum critical points induced by gapless fermions in two-dimensional Dirac semimetals.
Transport in quantum spin Hall edges in contact to a quantum dot
Rizzo, Bruno; Camjayi, Alberto; Arrachea, Liliana
2016-09-01
We study the transport mechanisms taking place in a quantum spin Hall bar with an embedded quantum dot, where electrons localize and experience Coulomb interaction U as well as spin-flip processes λ . We solve the problem with nonequilibrium Green functions. We focus on the linear-response regime and treat the many-body interactions with quantum Monte Carlo. The effects of U and λ are competitive and the induced transport takes place through different channels. The two mechanisms can be switched by changing the occupation of the dot with a gate voltage.
Weak Measurement and Quantum Correlation
Indian Academy of Sciences (India)
Arun Kumar Pati
Quantum Information. These are resources which can be used to design quantum computer, quantum information processor, quantum communication and quantum information technology. Merging of quantum mechanics and information theory —quantum information science – with important developments like quantum.
International Nuclear Information System (INIS)
Markov, M.A.; West, P.C.
1984-01-01
This book discusses the state of the art of quantum gravity, quantum effects in cosmology, quantum black-hole physics, recent developments in supergravity, and quantum gauge theories. Topics considered include the problems of general relativity, pregeometry, complete cosmological theories, quantum fluctuations in cosmology and galaxy formation, a new inflationary universe scenario, grand unified phase transitions and the early Universe, the generalized second law of thermodynamics, vacuum polarization near black holes, the relativity of vacuum, black hole evaporations and their cosmological consequences, currents in supersymmetric theories, the Kaluza-Klein theories, gauge algebra and quantization, and twistor theory. This volume constitutes the proceedings of the Second Seminar on Quantum Gravity held in Moscow in 1981
Busch, Paul; Pellonpää, Juha-Pekka; Ylinen, Kari
2016-01-01
This is a book about the Hilbert space formulation of quantum mechanics and its measurement theory. It contains a synopsis of what became of the Mathematical Foundations of Quantum Mechanics since von Neumann’s classic treatise with this title. Fundamental non-classical features of quantum mechanics—indeterminacy and incompatibility of observables, unavoidable measurement disturbance, entanglement, nonlocality—are explicated and analysed using the tools of operational quantum theory. The book is divided into four parts: 1. Mathematics provides a systematic exposition of the Hilbert space and operator theoretic tools and relevant measure and integration theory leading to the Naimark and Stinespring dilation theorems; 2. Elements develops the basic concepts of quantum mechanics and measurement theory with a focus on the notion of approximate joint measurability; 3. Realisations offers in-depth studies of the fundamental observables of quantum mechanics and some of their measurement implementations; and 4....
Gilbert, Gerald; Hamrick, Michael
2013-01-01
This book provides a detailed account of the theory and practice of quantum cryptography. Suitable as the basis for a course in the subject at the graduate level, it crosses the disciplines of physics, mathematics, computer science and engineering. The theoretical and experimental aspects of the subject are derived from first principles, and attention is devoted to the practical development of realistic quantum communications systems. The book also includes a comprehensive analysis of practical quantum cryptography systems implemented in actual physical environments via either free-space or fiber-optic cable quantum channels. This book will be a valuable resource for graduate students, as well as professional scientists and engineers, who desire an introduction to the field that will enable them to undertake research in quantum cryptography. It will also be a useful reference for researchers who are already active in the field, and for academic faculty members who are teaching courses in quantum information s...
Markov Chain Monte Carlo Methods
Indian Academy of Sciences (India)
Markov Chain Monte Carlo Methods. 2. The Markov Chain Case. K B Athreya, Mohan Delampady and T Krishnan. K B Athreya is a Professor at. Cornell University. His research interests include mathematical analysis, probability theory and its application and statistics. He enjoys writing for Resonance. His spare time is ...
Markov Chain Monte Carlo Methods
Indian Academy of Sciences (India)
GENERAL ! ARTICLE. Markov Chain Monte Carlo Methods. 3. Statistical Concepts. K B Athreya, Mohan Delampady and T Krishnan. K B Athreya is a Professor at. Cornell University. His research interests include mathematical analysis, probability theory and its application and statistics. He enjoys writing for Resonance.
Monte Carlo calculations of nuclei
Energy Technology Data Exchange (ETDEWEB)
Pieper, S.C. [Argonne National Lab., IL (United States). Physics Div.
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.
Is Monte Carlo embarrassingly parallel?
International Nuclear Information System (INIS)
Hoogenboom, J. E.
2012-01-01
Monte Carlo is often stated as being embarrassingly parallel. However, running a Monte Carlo calculation, especially a reactor criticality calculation, in parallel using tens of processors shows a serious limitation in speedup and the execution time may even increase beyond a certain number of processors. In this paper the main causes of the loss of efficiency when using many processors are analyzed using a simple Monte Carlo program for criticality. The basic mechanism for parallel execution is MPI. One of the bottlenecks turn out to be the rendez-vous points in the parallel calculation used for synchronization and exchange of data between processors. This happens at least at the end of each cycle for fission source generation in order to collect the full fission source distribution for the next cycle and to estimate the effective multiplication factor, which is not only part of the requested results, but also input to the next cycle for population control. Basic improvements to overcome this limitation are suggested and tested. Also other time losses in the parallel calculation are identified. Moreover, the threading mechanism, which allows the parallel execution of tasks based on shared memory using OpenMP, is analyzed in detail. Recommendations are given to get the maximum efficiency out of a parallel Monte Carlo calculation. (authors)
Monte Carlo - Advances and Challenges
International Nuclear Information System (INIS)
Brown, Forrest B.; Mosteller, Russell D.; Martin, William R.
2008-01-01
Abstract only, full text follows: With ever-faster computers and mature Monte Carlo production codes, there has been tremendous growth in the application of Monte Carlo methods to the analysis of reactor physics and reactor systems. In the past, Monte Carlo methods were used primarily for calculating k eff of a critical system. More recently, Monte Carlo methods have been increasingly used for determining reactor power distributions and many design parameters, such as β eff , l eff , τ, reactivity coefficients, Doppler defect, dominance ratio, etc. These advanced applications of Monte Carlo methods are now becoming common, not just feasible, but bring new challenges to both developers and users: Convergence of 3D power distributions must be assured; confidence interval bias must be eliminated; iterated fission probabilities are required, rather than single-generation probabilities; temperature effects including Doppler and feedback must be represented; isotopic depletion and fission product buildup must be modeled. This workshop focuses on recent advances in Monte Carlo methods and their application to reactor physics problems, and on the resulting challenges faced by code developers and users. The workshop is partly tutorial, partly a review of the current state-of-the-art, and partly a discussion of future work that is needed. It should benefit both novice and expert Monte Carlo developers and users. In each of the topic areas, we provide an overview of needs, perspective on past and current methods, a review of recent work, and discussion of further research and capabilities that are required. Electronic copies of all workshop presentations and material will be available. The workshop is structured as 2 morning and 2 afternoon segments: - Criticality Calculations I - convergence diagnostics, acceleration methods, confidence intervals, and the iterated fission probability, - Criticality Calculations II - reactor kinetics parameters, dominance ratio, temperature
International Nuclear Information System (INIS)
Khrennikov, Andrei; Klein, Moshe; Mor, Tal
2010-01-01
In number theory, a partition of a positive integer n is a way of writing n as a sum of positive integers. The number of partitions of n is given by the partition function p(n). Inspired by quantum information processing, we extend the concept of partitions in number theory as follows: for an integer n, we treat each partition as a basis state of a quantum system representing that number n, so that the Hilbert-space that corresponds to that integer n is of dimension p(n); the 'classical integer' n can thus be generalized into a (pure) quantum state ||ψ(n) > which is a superposition of the partitions of n, in the same way that a quantum bit (qubit) is a generalization of a classical bit. More generally, ρ(n) is a density matrix in that same Hilbert-space (a probability distribution over pure states). Inspired by the notion of quantum numbers in quantum theory (such as in Bohr's model of the atom), we then try to go beyond the partitions, by defining (via recursion) the notion of 'sub-partitions' in number theory. Combining the two notions mentioned above, sub-partitions and quantum integers, we finally provide an alternative definition of the quantum integers [the pure-state |ψ'(n)> and the mixed-state ρ'(n),] this time using the sub-partitions as the basis states instead of the partitions, for describing the quantum number that corresponds to the integer n.
Barnett, Stephen M
2009-01-01
Quantum information- the subject- is a new and exciting area of science, which brings together physics, information theory, computer science and mathematics. "Quantum Information"- the book- is based on two successful lecture courses given to advanced undergraduate and beginning postgraduate students in physics. The intention is to introduce readers at this level to the fundamental, but offer rather simple, ideas behind ground-breaking developments including quantum cryptography,teleportation and quantum computing. The text is necessarily rather mathematical in style, but the mathema
International Nuclear Information System (INIS)
Basdevant, J.L.; Dalibard, J.; Joffre, M.
2008-01-01
All physics is quantum from elementary particles to stars and to the big-bang via semi-conductors and chemistry. This theory is very subtle and we are not able to explain it without the help of mathematic tools. This book presents the principles of quantum mechanics and describes its mathematical formalism (wave function, Schroedinger equation, quantum operators, spin, Hamiltonians, collisions,..). We find numerous applications in the fields of new technologies (maser, quantum computer, cryptography,..) and in astrophysics. A series of about 90 exercises with their answers is included. This book is based on a physics course at a graduate level. (A.C.)
International Nuclear Information System (INIS)
Rodgers, P.
1998-01-01
There is more to information than a string of ones and zeroes the ability of ''quantum bits'' to be in two states at the same time could revolutionize information technology. In the mid-1930s two influential but seemingly unrelated papers were published. In 1935 Einstein, Podolsky and Rosen proposed the famous EPR paradox that has come to symbolize the mysteries of quantum mechanics. Two years later, Alan Turing introduced the universal Turing machine in an enigmatically titled paper, On computable numbers, and laid the foundations of the computer industry one of the biggest industries in the world today. Although quantum physics is essential to understand the operation of transistors and other solid-state devices in computers, computation itself has remained a resolutely classical process. Indeed it seems only natural that computation and quantum theory should be kept as far apart as possible surely the uncertainty associated with quantum theory is anathema to the reliability expected from computers? Wrong. In 1985 David Deutsch introduced the universal quantum computer and showed that quantum theory can actually allow computers to do more rather than less. The ability of particles to be in a superposition of more than one quantum state naturally introduces a form of parallelism that can, in principle, perform some traditional computing tasks faster than is possible with classical computers. Moreover, quantum computers are capable of other tasks that are not conceivable with their classical counterparts. Similar breakthroughs in cryptography and communication followed. (author)
International Nuclear Information System (INIS)
Deutsch, D.
1992-01-01
As computers become ever more complex, they inevitably become smaller. This leads to a need for components which are fabricated and operate on increasingly smaller size scales. Quantum theory is already taken into account in microelectronics design. This article explores how quantum theory will need to be incorporated into computers in future in order to give them their components functionality. Computation tasks which depend on quantum effects will become possible. Physicists may have to reconsider their perspective on computation in the light of understanding developed in connection with universal quantum computers. (UK)
Tartakovskii, Alexander
2012-07-01
Part I. Nanostructure Design and Structural Properties of Epitaxially Grown Quantum Dots and Nanowires: 1. Growth of III/V semiconductor quantum dots C. Schneider, S. Hofling and A. Forchel; 2. Single semiconductor quantum dots in nanowires: growth, optics, and devices M. E. Reimer, N. Akopian, M. Barkelid, G. Bulgarini, R. Heeres, M. Hocevar, B. J. Witek, E. Bakkers and V. Zwiller; 3. Atomic scale analysis of self-assembled quantum dots by cross-sectional scanning tunneling microscopy and atom probe tomography J. G. Keizer and P. M. Koenraad; Part II. Manipulation of Individual Quantum States in Quantum Dots Using Optical Techniques: 4. Studies of the hole spin in self-assembled quantum dots using optical techniques B. D. Gerardot and R. J. Warburton; 5. Resonance fluorescence from a single quantum dot A. N. Vamivakas, C. Matthiesen, Y. Zhao, C.-Y. Lu and M. Atature; 6. Coherent control of quantum dot excitons using ultra-fast optical techniques A. J. Ramsay and A. M. Fox; 7. Optical probing of holes in quantum dot molecules: structure, symmetry, and spin M. F. Doty and J. I. Climente; Part III. Optical Properties of Quantum Dots in Photonic Cavities and Plasmon-Coupled Dots: 8. Deterministic light-matter coupling using single quantum dots P. Senellart; 9. Quantum dots in photonic crystal cavities A. Faraon, D. Englund, I. Fushman, A. Majumdar and J. Vukovic; 10. Photon statistics in quantum dot micropillar emission M. Asmann and M. Bayer; 11. Nanoplasmonics with colloidal quantum dots V. Temnov and U. Woggon; Part IV. Quantum Dot Nano-Laboratory: Magnetic Ions and Nuclear Spins in a Dot: 12. Dynamics and optical control of an individual Mn spin in a quantum dot L. Besombes, C. Le Gall, H. Boukari and H. Mariette; 13. Optical spectroscopy of InAs/GaAs quantum dots doped with a single Mn atom O. Krebs and A. Lemaitre; 14. Nuclear spin effects in quantum dot optics B. Urbaszek, B. Eble, T. Amand and X. Marie; Part V. Electron Transport in Quantum Dots Fabricated by
EGS4, Electron Photon Shower Simulation by Monte-Carlo
International Nuclear Information System (INIS)
1998-01-01
1 - Description of program or function: The EGS code system is one of a chain of three codes designed to solve the electromagnetic shower problem by Monte Carlo simulation. This chain makes possible simulation of almost any electron-photon transport problem conceivable. The structure of the system, with its global features, modular form, and structured programming, is readily adaptable to virtually any interfacing scheme that is desired on the part of the user. EGS4 is a package of subroutines plus block data with a flexible user interface. This allows for greater flexibility without requiring the user to be overly familiar with the internal details of the code. Combining this with the macro facility capabilities of the Mortran3 language, this reduces the likelihood that user edits will introduce bugs into the code. EGS4 uses material cross section and branching ratio data created and fit by the companion code, PEGS4. EGS4 allows for the implementation of importance sampling and other variance reduction techniques such as leading particle biasing, splitting, path length biasing, Russian roulette, etc. 2 - Method of solution: EGS employs the Monte Carlo method of solution. It allows all of the fundamental processes to be included and arbitrary geometries can be treated, also. Other minor processes, such as photoneutron production, can be added as a further generalization. Since showers develop randomly according to the quantum laws of probability, each shower is different. We again are led to the Monte Carlo method. 3 - Restrictions on the complexity of the problem: None noted
Entanglement negativity and conformal field theory: a Monte Carlo study
International Nuclear Information System (INIS)
Alba, Vincenzo
2013-01-01
We investigate the behavior of the moments of the partially transposed reduced density matrix ρ A T 2 in critical quantum spin chains. Given subsystem A as the union of two blocks, this is the (matrix) transpose of ρ A with respect to the degrees of freedom of one of the two blocks. This is also the main ingredient for constructing the logarithmic negativity. We provide a new numerical scheme for efficiently calculating all the moments of ρ A T 2 using classical Monte Carlo simulations. In particular we study several combinations of the moments which are scale invariant at a critical point. Their behavior is fully characterized in both the critical Ising and the anisotropic Heisenberg XXZ chains. For two adjacent blocks we find, in both models, full agreement with recent conformal field theory (CFT) calculations. For disjoint blocks, in the Ising chain finite size corrections are nonnegligible. We demonstrate that their exponent is the same as that governing the unusual scaling corrections of the mutual information between the two blocks. Monte Carlo data fully match the theoretical CFT prediction only in the asymptotic limit of infinite intervals. Oppositely, in the Heisenberg chain scaling corrections are smaller and, already at finite (moderately large) block sizes, Monte Carlo data are in excellent agreement with the asymptotic CFT result. (paper)
Quantum computation with superconductors
Irastorza Gabilondo, Amaia
2017-01-01
Quantum computation using supercoducting qubits. Qubits are quantum bits used in quantum computers. Superconducting qubits are a strong option for building a quantum computer. But not just that, as they are macroscopic objects they question the limits of quantum physics.
(U) Introduction to Monte Carlo Methods
Energy Technology Data Exchange (ETDEWEB)
Hungerford, Aimee L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-03-20
Monte Carlo methods are very valuable for representing solutions to particle transport problems. Here we describe a “cook book” approach to handling the terms in a transport equation using Monte Carlo methods. Focus is on the mechanics of a numerical Monte Carlo code, rather than the mathematical foundations of the method.
Quantum information. Teleportation - cryptography - quantum computer
International Nuclear Information System (INIS)
Koenneker, Carsten
2012-01-01
The following topics are dealt with: Reality in the test facility, quantum teleportation, the reality of quanta, interaction-free quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view in the future of quantum optics. (HSI)
Quantum Physics Without Quantum Philosophy
Dürr, Detlef; Zanghì, Nino
2013-01-01
It has often been claimed that without drastic conceptual innovations a genuine explanation of quantum interference effects and quantum randomness is impossible. This book concerns Bohmian mechanics, a simple particle theory that is a counterexample to such claims. The gentle introduction and other contributions collected here show how the phenomena of non-relativistic quantum mechanics, from Heisenberg's uncertainty principle to non-commuting observables, emerge from the Bohmian motion of particles, the natural particle motion associated with Schrödinger's equation. This book will be of value to all students and researchers in physics with an interest in the meaning of quantum theory as well as to philosophers of science.
Quantum ensembles of quantum classifiers.
Schuld, Maria; Petruccione, Francesco
2018-02-09
Quantum machine learning witnesses an increasing amount of quantum algorithms for data-driven decision making, a problem with potential applications ranging from automated image recognition to medical diagnosis. Many of those algorithms are implementations of quantum classifiers, or models for the classification of data inputs with a quantum computer. Following the success of collective decision making with ensembles in classical machine learning, this paper introduces the concept of quantum ensembles of quantum classifiers. Creating the ensemble corresponds to a state preparation routine, after which the quantum classifiers are evaluated in parallel and their combined decision is accessed by a single-qubit measurement. This framework naturally allows for exponentially large ensembles in which - similar to Bayesian learning - the individual classifiers do not have to be trained. As an example, we analyse an exponentially large quantum ensemble in which each classifier is weighed according to its performance in classifying the training data, leading to new results for quantum as well as classical machine learning.
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 5; Issue 9. Quantum Computing - Building Blocks of a Quantum Computer. C S Vijay Vishal Gupta. General Article Volume 5 Issue 9 September 2000 pp 69-81. Fulltext. Click here to view fulltext PDF. Permanent link:
Coecke, Bob
2010-01-01
Why did it take us 50 years since the birth of the quantum mechanical formalism to discover that unknown quantum states cannot be cloned? Yet, the proof of the 'no-cloning theorem' is easy, and its consequences and potential for applications are immense. Similarly, why did it take us 60 years to discover the conceptually intriguing and easily derivable physical phenomenon of 'quantum teleportation'? We claim that the quantum mechanical formalism doesn't support our intuition, nor does it elucidate the key concepts that govern the behaviour of the entities that are subject to the laws of quantum physics. The arrays of complex numbers are kin to the arrays of 0s and 1s of the early days of computer programming practice. Using a technical term from computer science, the quantum mechanical formalism is 'low-level'. In this review we present steps towards a diagrammatic 'high-level' alternative for the Hilbert space formalism, one which appeals to our intuition. The diagrammatic language as it currently stands allows for intuitive reasoning about interacting quantum systems, and trivialises many otherwise involved and tedious computations. It clearly exposes limitations such as the no-cloning theorem, and phenomena such as quantum teleportation. As a logic, it supports 'automation': it enables a (classical) computer to reason about interacting quantum systems, prove theorems, and design protocols. It allows for a wider variety of underlying theories, and can be easily modified, having the potential to provide the required step-stone towards a deeper conceptual understanding of quantum theory, as well as its unification with other physical theories. Specific applications discussed here are purely diagrammatic proofs of several quantum computational schemes, as well as an analysis of the structural origin of quantum non-locality. The underlying mathematical foundation of this high-level diagrammatic formalism relies on so-called monoidal categories, a product of a fairly
Schwabl, Franz
2007-01-01
This represents the introductory course which would precede and so complements the author's book on Advanced Quantum Mechanics. The new edition has been up-dated and thoroughly revised throughout and now includes many new or newly drawn figures which will facilitate an easier understanding of subtle topics. The book meets students' needs in providing detailed mathematical steps along the way, with worked examples and applications throughout the text, and many problems for the reader at the end of each chapter. It contains nonrelativistic quantum mechanics and a short treatment of the quantization of the radiation field. In addition to the essentials, topics such as the theory of measurement, the Bell inequality, decoherence, entanglement and supersymmetric quantum mechanics are discussed. "Any student wishing to develop mathematical skills and deepen their understanding of the technical side of quantum theory will find Schwabl's Quantum Mechanics very helpful". Contemporary Physics
Rae, Alastair I M
2016-01-01
A Thorough Update of One of the Most Highly Regarded Textbooks on Quantum Mechanics Continuing to offer an exceptionally clear, up-to-date treatment of the subject, Quantum Mechanics, Sixth Edition explains the concepts of quantum mechanics for undergraduate students in physics and related disciplines and provides the foundation necessary for other specialized courses. This sixth edition builds on its highly praised predecessors to make the text even more accessible to a wider audience. It is now divided into five parts that separately cover broad topics suitable for any general course on quantum mechanics. New to the Sixth Edition * Three chapters that review prerequisite physics and mathematics, laying out the notation, formalism, and physical basis necessary for the rest of the book * Short descriptions of numerous applications relevant to the physics discussed, giving students a brief look at what quantum mechanics has made possible industrially and scientifically * Additional end-of-chapter problems with...
Kiefer, Claus
2012-01-01
The search for a quantum theory of the gravitational field is one of the great open problems in theoretical physics. This book presents a self-contained discussion of the concepts, methods and applications that can be expected in such a theory. The two main approaches to its construction - the direct quantisation of Einstein's general theory of relativity and string theory - are covered. Whereas the first attempts to construct a viable theory for the gravitational field alone, string theory assumes that a quantum theory of gravity will be achieved only through a unification of all the interactions. However, both employ the general method of quantization of constrained systems, which is described together with illustrative examples relevant for quantum gravity. There is a detailed presentation of the main approaches employed in quantum general relativity: path-integral quantization, the background-field method and canonical quantum gravity in the metric, connection and loop formulations. The discussion of stri...
Pearsall, Thomas P
2017-01-01
This textbook employs a pedagogical approach that facilitates access to the fundamentals of Quantum Photonics. It contains an introductory description of the quantum properties of photons through the second quantization of the electromagnetic field, introducing stimulated and spontaneous emission of photons at the quantum level. Schrödinger’s equation is used to describe the behavior of electrons in a one-dimensional potential. Tunneling through a barrier is used to introduce the concept of nonlocality of an electron at the quantum level, which is closely-related to quantum confinement tunneling, resonant tunneling, and the origin of energy bands in both periodic (crystalline) and aperiodic (non-crystalline) materials. Introducing the concepts of reciprocal space, Brillouin zones, and Bloch’s theorem, the determination of electronic band structure using the pseudopotential method is presented, allowing direct computation of the band structures of most group IV, group III-V, and group II-VI semiconducto...
International Nuclear Information System (INIS)
Steane, Andrew
1998-01-01
The subject of quantum computing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarize not just quantum computing, but the whole subject of quantum information theory. Information can be identified as the most general thing which must propagate from a cause to an effect. It therefore has a fundamentally important role in the science of physics. However, the mathematical treatment of information, especially information processing, is quite recent, dating from the mid-20th century. This has meant that the full significance of information as a basic concept in physics is only now being discovered. This is especially true in quantum mechanics. The theory of quantum information and computing puts this significance on a firm footing, and has led to some profound and exciting new insights into the natural world. Among these are the use of quantum states to permit the secure transmission of classical information (quantum cryptography), the use of quantum entanglement to permit reliable transmission of quantum states (teleportation), the possibility of preserving quantum coherence in the presence of irreversible noise processes (quantum error correction), and the use of controlled quantum evolution for efficient computation (quantum computation). The common theme of all these insights is the use of quantum entanglement as a computational resource. It turns out that information theory and quantum mechanics fit together very well. In order to explain their relationship, this review begins with an introduction to classical information theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then outlined, and the Einstein, Podolsky and Rosen (EPR) experiment described. The EPR-Bell correlations, and quantum entanglement in general, form the essential new ingredient which distinguishes quantum from
Zimmerman, George B.
Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions 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 burn and 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.
International Nuclear Information System (INIS)
Zimmerman, G.B.
1997-01-01
Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions 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 burn and 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. copyright 1997 American Institute of Physics
International Nuclear Information System (INIS)
Zimmerman, George B.
1997-01-01
Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions 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 burn and 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
Adaptive Multilevel Monte Carlo Simulation
Hoel, H
2011-08-23
This work generalizes a multilevel forward Euler Monte Carlo method introduced in Michael B. Giles. (Michael Giles. Oper. Res. 56(3):607–617, 2008.) for the approximation of expected values depending on the solution to an Itô stochastic differential equation. The work (Michael Giles. Oper. Res. 56(3):607– 617, 2008.) proposed and analyzed a forward Euler multilevelMonte Carlo method based on a hierarchy of uniform time discretizations and control variates to reduce the computational effort required by a standard, single level, Forward Euler Monte Carlo method. This work introduces an adaptive hierarchy of non uniform time discretizations, generated by an adaptive algorithmintroduced in (AnnaDzougoutov et al. Raùl Tempone. Adaptive Monte Carlo algorithms for stopped diffusion. In Multiscale methods in science and engineering, volume 44 of Lect. Notes Comput. Sci. Eng., pages 59–88. Springer, Berlin, 2005; Kyoung-Sook Moon et al. Stoch. Anal. Appl. 23(3):511–558, 2005; Kyoung-Sook Moon et al. An adaptive algorithm for ordinary, stochastic and partial differential equations. In Recent advances in adaptive computation, volume 383 of Contemp. Math., pages 325–343. Amer. Math. Soc., Providence, RI, 2005.). This form of the adaptive algorithm generates stochastic, path dependent, time steps and is based on a posteriori error expansions first developed in (Anders Szepessy et al. Comm. Pure Appl. Math. 54(10):1169– 1214, 2001). Our numerical results for a stopped diffusion problem, exhibit savings in the computational cost to achieve an accuracy of ϑ(TOL),from(TOL−3), from using a single level version of the adaptive algorithm to ϑ(((TOL−1)log(TOL))2).
Extending canonical Monte Carlo methods
International Nuclear Information System (INIS)
Velazquez, L; Curilef, S
2010-01-01
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 α with α≈0.2 for the particular case of the 2D ten-state Potts model
Parallel Monte Carlo reactor neutronics
International Nuclear Information System (INIS)
Blomquist, R.N.; Brown, F.B.
1994-01-01
The issues affecting implementation of parallel algorithms for large-scale engineering Monte Carlo neutron transport simulations are discussed. For nuclear reactor calculations, these include load balancing, recoding effort, reproducibility, domain decomposition techniques, I/O minimization, and strategies for different parallel architectures. Two codes were parallelized and tested for performance. The architectures employed include SIMD, MIMD-distributed memory, and workstation network with uneven interactive load. Speedups linear with the number of nodes were achieved
Observation of Jet Photoproduction and Comparison to Monte Carlo Simulation
Energy Technology Data Exchange (ETDEWEB)
Lincoln, Donald W. [Rice Univ., Houston, TX (United States)
1994-01-01
The photon is the carrier of the electromagnetic force. However in addition to its well known nature, the theories of QCD and quantum mechanics would indicate that the photon can also for brief periods of time split into a $q\\bar{q}$ pair (an extended photon.) How these constituents share energy and momentum is an interesting question and such a measurement was investigated by scattering photons off protons. The post collision kinematics should reveal pre-collision information. Unfortunately, when these constituents exit the collision point, they undergo subsequent interactions (gluon radiation, fragmentation, etc.) which scramble their kinematics. An algorithm was explored which was shown via Monte Carlo techniques to partially disentangle these post collision interactions and reveal the collision kinematics. The presence or absence of large transverse momenta internal ($k_\\perp$) to the photon has a significant impact on the ability to reconstruct the kinematics of the leading order calculation hard scatter system. Reconstruction of the next to leading order high $E_\\perp$ partons is more straightforward. Since the photon exhibits this unusual behavior only part of the time, many of the collisions recorded will be with a non-extended (or direct) photon. Unless a method for culling only the extended photons out can be invented, this contamination of direct photons must be accounted for. No such culling method is currently known, and so any measurement will necessarily contain both photon types. Theoretical predictions using Monte Carlo methods are compared with the data and are found to reproduce many experimentally measured distributions quite well. Overall the LUND Monte Carlo reproduces the data better than the HERWIG Monte Carlo. As expected at low jet $E_\\perp$, the data set seems to be dominated by extended photons, with the mix becoming nearly equal at jet $E_\\perp > 4$ GeV. The existence of a large photon $k_\\perp$ appears to be favored.
Generalization of secure quantum information exchange to quantum ...
Indian Academy of Sciences (India)
Quantum entanglement makes possible many quantum information processing tasks, which are otherwise impossible in classical information theory. Quantum entanglement is widely used in quantum information processing tasks such as quantum teleportation. [5], quantum cryptography [6], quantum superdense coding [7], ...
Computer simulation of mixed classical-quantum systems
International Nuclear Information System (INIS)
Kalia, R.K.; Vashishta, P.
1988-11-01
We briefly review three important methods that are currently used in the simulation of mixed systems. Two of these techniques, path integral Monte Carlo or molecular dynamics and dynamical simulated annealing, have the limitation that they can only describe the structural properties in the ground state. The third so-called quantum molecular dynamics (QMD) method can provide not only the static properties but also the real-time dynamics of a quantum particle at finite temperatures. 10 refs
Proceedings of quantum field theory, quantum mechanics, and quantum optics
International Nuclear Information System (INIS)
Dodonov, V.V.; Man; ko, V.I.
1991-01-01
This book contains papers presented at the XVIII International Colloquium on Group Theoretical Methods in Physics held in Moscow on June 4-9, 1990. Topics covered include; applications of algebraic methods in quantum field theory, quantum mechanics, quantum optics, spectrum generating groups, quantum algebras, symmetries of equations, quantum physics, coherent states, group representations and space groups
International Nuclear Information System (INIS)
Basdevant, J.L.; Dalibart, J.
1997-01-01
This pedagogical book gives an initiation to the principles and practice of quantum mechanics. A large part is devoted to experimental facts and to their analysis: concrete facts, phenomena and applications related to fundamental physics, elementary particles, astrophysics, high-technology, semi-conductors, micro-electronics and lasers. The book is divided in 22 chapters dealing with: quantum phenomena, wave function and Schroedinger equation, physical units and measurements, energy quantification of some simple systems, Hilbert space, Dirac formalism and quantum mechanics postulates, two-state systems and ammonia Maser principle, bands theory and crystals conductibility, commutation of observables, Stern and Gerlach experiment, approximation methods, kinetic momentum in quantum mechanics, first description of atoms, 1/2 spin formalism and magnetic resonance, Lagrangian, Hamiltonian and Lorentz force in quantum mechanics, addition of kinetic momenta and fine and hyper-fine structure of atomic lines, identical particle systems and Pauli principle, qualitative physics and scale of size of some microscopic and macroscopic phenomena, systems evolution, collisions and cross sections, invariance and conservation laws, quantum mechanics and astrophysics, and historical aspects of quantum mechanics. (J.S.)
Cariolaro, Gianfranco
2015-01-01
This book demonstrates that a quantum communication system using the coherent light of a laser can achieve performance orders of magnitude superior to classical optical communications Quantum Communications provides the Masters and PhD signals or communications student with a complete basics-to-applications course in using the principles of quantum mechanics to provide cutting-edge telecommunications. Assuming only knowledge of elementary probability, complex analysis and optics, the book guides its reader through the fundamentals of vector and Hilbert spaces and the necessary quantum-mechanical ideas, simply formulated in four postulates. A turn to practical matters begins with and is then developed by: · development of the concept of quantum decision, emphasizing the optimization of measurements to extract useful information from a quantum system; · general formulation of a transmitter–receiver system · particular treatment of the most popular quantum co...
Murphy, Robert B.; Friesner, Richard A.
1998-05-01
We present the first correlated ab initio calculations on isomers of C 20 clusters with accurate basis sets using pseudospectral methods. These calculations are in quantitative agreement with the quantum Monte Carlo results and disagree strongly with density functional results.
Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C Language
Blaha, Stephen
2002-01-01
We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.
Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C
Blaha, Stephen
2002-01-01
We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.
Powell, John L
2015-01-01
Suitable for advanced undergraduates, this thorough text focuses on the role of symmetry operations and the essentially algebraic structure of quantum-mechanical theory. Based on courses in quantum mechanics taught by the authors, the treatment provides numerous problems that require applications of theory and serve to supplement the textual material.Starting with a historical introduction to the origins of quantum theory, the book advances to discussions of the foundations of wave mechanics, wave packets and the uncertainty principle, and an examination of the Schrödinger equation that includ
International Nuclear Information System (INIS)
Rae, A.I.M.
1981-01-01
This book, based on a thirty lecture course given to students at the beginning of their second year, covers the quantum mechanics required by physics undergraduates. Early chapters deal with wave mechanics, including a discussion of the energy states of the hydrogen atom. These are followed by a more formal development of the theory, leading to a discussion of some advanced applications and an introduction to the conceptual problems associated with quantum measurement theory. Emphasis is placed on the fundamentals of quantum mechanics. Problems are included at the end of each chapter. (U.K.)
Garrison, J C
2008-01-01
Quantum optics, i.e. the interaction of individual photons with matter, began with the discoveries of Planck and Einstein, but in recent years it has expanded beyond pure physics to become an important driving force for technological innovation. This book serves the broader readership growing out of this development by starting with an elementary description of the underlying physics and then building up a more advanced treatment. The reader is led from the quantum theory of thesimple harmonic oscillator to the application of entangled states to quantum information processing. An equally impor
Lowe, John P
1993-01-01
Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,
Chowdhury, Sujaul
2014-01-01
This book presents comprehensive account of the course for undergraduate students with thorough and complete calculations. The book has been written with the notion that a wave is associated with a material particle i.e. wave and particle coexist. Heisenberg's uncertainty principle has been described in light of this. A chapter is dedicated to mathematical structure of Quantum Mechanics followed by applications to one-dimensional (1D) problems. Orbital and general angular momentum are treated in two separate chapters, the latter also treats addition of angular momentum. Quantum theory of scattering, matrix formulation of Quantum Mechanics variational method and WKB approximation method have also been discussed.
Lvovsky, A. I.; Sanders, B. C.; Tittel, W.
2010-01-01
Quantum memory is important to quantum information processing in many ways: a synchronization device to match various processes within a quantum computer, an identity quantum gate that leaves any state unchanged, and a tool to convert heralded photons to photons-on-demand. In addition to quantum computing, quantum memory would be instrumental for the implementation of long-distance quantum communication using quantum repeaters. The importance of this basic quantum gate is exemplified by the m...
A first look at Quasi-Monte Carlo for lattice field theory problems
Energy Technology Data Exchange (ETDEWEB)
Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik
2012-11-15
In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
Non-periodic pseudo-random numbers used in Monte Carlo calculations
International Nuclear Information System (INIS)
Barberis, Gaston E.
2007-01-01
The generation of pseudo-random numbers is one of the interesting problems in Monte Carlo simulations, mostly because the common computer generators produce periodic numbers. We used simple pseudo-random numbers generated with the simplest chaotic system, the logistic map, with excellent results. The numbers generated in this way are non-periodic, which we demonstrated for 10 13 numbers, and they are obtained in a deterministic way, which allows to repeat systematically any calculation. The Monte Carlo calculations are the ideal field to apply these numbers, and we did it for simple and more elaborated cases. Chemistry and Information Technology use this kind of simulations, and the application of this numbers to quantum Monte Carlo and cryptography is immediate. I present here the techniques to calculate, analyze and use these pseudo-random numbers, show that they lack periodicity up to 10 13 numbers and that they are not correlated
Non-periodic pseudo-random numbers used in Monte Carlo calculations
Barberis, Gaston E.
2007-09-01
The generation of pseudo-random numbers is one of the interesting problems in Monte Carlo simulations, mostly because the common computer generators produce periodic numbers. We used simple pseudo-random numbers generated with the simplest chaotic system, the logistic map, with excellent results. The numbers generated in this way are non-periodic, which we demonstrated for 1013 numbers, and they are obtained in a deterministic way, which allows to repeat systematically any calculation. The Monte Carlo calculations are the ideal field to apply these numbers, and we did it for simple and more elaborated cases. Chemistry and Information Technology use this kind of simulations, and the application of this numbers to quantum Monte Carlo and cryptography is immediate. I present here the techniques to calculate, analyze and use these pseudo-random numbers, show that they lack periodicity up to 1013 numbers and that they are not correlated.
A first look at quasi-Monte Carlo for lattice field theory problems
International Nuclear Information System (INIS)
Jansen, K; Nube, A; Leovey, H; Griewank, A; Mueller-Preussker, M
2013-01-01
In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N −1/2 , where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N −1 . We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling
International Nuclear Information System (INIS)
Nguyen, Ba An
2006-01-01
Absolutely and asymptotically secure protocols for organizing an exam in a quantum way are proposed basing judiciously on multipartite entanglement. The protocols are shown to stand against common types of eavesdropping attack
Ladd, T D; Jelezko, F; Laflamme, R; Nakamura, Y; Monroe, C; O'Brien, J L
2010-03-04
Over the past several decades, quantum information science has emerged to seek answers to the question: can we gain some advantage by storing, transmitting and processing information encoded in systems that exhibit unique quantum properties? Today it is understood that the answer is yes, and many research groups around the world are working towards the highly ambitious technological goal of building a quantum computer, which would dramatically improve computational power for particular tasks. A number of physical systems, spanning much of modern physics, are being developed for quantum computation. However, it remains unclear which technology, if any, will ultimately prove successful. Here we describe the latest developments for each of the leading approaches and explain the major challenges for the future.
International Nuclear Information System (INIS)
Beenakker, C W J
2005-01-01
Quantum Noise is advertised as a handbook, and this is indeed how it functions for me these days: it is a book that I keep within hand's reach, ready to be consulted on the proper use of quantum stochastic methods in the course of my research on quantum dots. I should point out that quantum optics, the target field for this book, is not my field by training. So I have much to learn, and find this handbook to be a reliable and helpful guide. Crispin Gardiner previously wrote the Handbook of Stochastic Methods (also published by Springer), which provides an overview of methods in classical statistical physics. Quantum Noise, written jointly with Peter Zoller, is the counterpart for quantum statistical physics, and indeed the two books rely on each other by frequent cross referencing. The fundamental problem addressed by Quantum Noise is how the quantum dynamics of an open system can be described statistically by treating the environment as a source of noise. This is a general problem in condensed matter physics (in particular in the context of Josephson junctions) and in quantum optics. The emphasis in this book in on the optical applications (for condensed matter applications one could consult Quantum Dissipative Systems by Ulrich Weiss, published by World Scientific). The optical applications centre around the interaction of light with atoms, where the atoms represent the open system and the light is the noisy environment. A complete description of the production and detection of non-classical states of radiation (such as squeezed states) can be obtained using one of the equivalent quantum stochastic formulations: the quantum Langevin equation for the field operators (in either the Ito or the Stratonovich form), the Master equation for the density matrix, or the stochastic Schroedinger equation for the wave functions. Each formulation is fully developed here (as one would expect from a handbook), with detailed instructions on how to go from one to the other. The
Liu, Gui-Bin; Liu, Bang-Gui
2010-01-01
In this paper, we combine thermal effects with Landau-Zener (LZ) quantum tunneling effects in a dynamical Monte Carlo (DMC) framework to produce satisfactory magnetization curves of single-molecule magnet (SMM) systems. We use the giant spin approximation for SMM spins and consider regular lattices of SMMs with magnetic dipolar interactions (MDI). We calculate spin reversal probabilities from thermal-activated barrier hurdling, direct LZ tunneling, and thermal-assisted LZ tunnelings in the pr...
Quantum Correlations Evolution Asymmetry in Quantum Channels
International Nuclear Information System (INIS)
Li Meng; Huang Yun-Feng; Guo Guang-Can
2017-01-01
It was demonstrated that the entanglement evolution of a specially designed quantum state in the bistochastic channel is asymmetric. In this work, we generalize the study of the quantum correlations, including entanglement and quantum discord, evolution asymmetry to various quantum channels. We found that the asymmetry of entanglement and quantum discord only occurs in some special quantum channels, and the behavior of the entanglement evolution may be quite different from the behavior of the quantum discord evolution. To quantum entanglement, in some channels it decreases monotonously with the increase of the quantum channel intensity. In some other channels, when we increase the intensity of the quantum channel, it decreases at first, then keeps zero for some time, and then rises up. To quantum discord, the evolution becomes more complex and you may find that it evolutes unsmoothly at some points. These results illustrate the strong dependence of the quantum correlations evolution on the property of the quantum channels. (paper)
CERN Bulletin
2013-01-01
On April Fools' Day, CERN Quantum Diaries blogger Pauline Gagnon held a giveaway of microscopic proportion. Up for grabs? Ten Higgs bosons, courtesy of CERN. Pauline announced the winners last week; let's see what they'll really be getting in the mail... Custom-made Particle Zoo Higgs bosons were sent out to the winners. Read more about the prize in the Quantum Diaries post "Higgs boson lottery: when CERN plays April Fools' jokes".
DEFF Research Database (Denmark)
Andersen, Ulrik Lund
2013-01-01
Further sensitivity improvements are required before advanced optical interferometers will be able to measure gravitational waves. A team has now shown that introducing quantum squeezing of light may help to detect these elusive waves.......Further sensitivity improvements are required before advanced optical interferometers will be able to measure gravitational waves. A team has now shown that introducing quantum squeezing of light may help to detect these elusive waves....
Conductance of a quantum dot in the Kondo regime connected to dirty wires
Camjayi, Alberto; Arrachea, Liliana
2012-12-01
We study the transport behavior induced by a small bias voltage through a quantum dot connected to one-channel disordered wires by means of a quantum Monte Carlo method. We model the quantum dot by the Hubbard-Anderson impurity and the wires by the one-dimensional Anderson model with diagonal disorder within a length. We present a complete description of the probability distribution function of the conductance within the Kondo regime.
Quantum entanglement and quantum computational algorithms
Indian Academy of Sciences (India)
Home; Journals; Pramana – Journal of Physics; Volume 56; Issue 2-3. Quantum entanglement ... Arvind. Quantum information processing Volume 56 Issue 2-3 February-March 2001 pp 357-365 ... The existence of entangled quantum states gives extra power to quantum computers over their classical counterparts. Quantum ...
Quantum Computation and Quantum Spin Dynamics
Raedt, Hans De; Michielsen, Kristel; Hams, Anthony; Miyashita, Seiji; Saito, Keiji
2001-01-01
We analyze the stability of quantum computations on physically realizable quantum computers by simulating quantum spin models representing quantum computer hardware. Examples of logically identical implementations of the controlled-NOT operation are used to demonstrate that the results of a quantum
International Nuclear Information System (INIS)
Hadjiivanov, L.; Todorov, I.
2015-01-01
Expository paper providing a historical survey of the gradual transformation of the 'philosophical discussions' between Bohr, Einstein and Schrödinger on foundational issues in quantum mechanics into a quantitative prediction of a new quantum effect, its experimental verification and its proposed (and loudly advertised) applications. The basic idea of the 1935 paper of Einstein-Podolsky-Rosen (EPR) was reformulated by David Bohm for a finite dimensional spin system. This allowed John Bell to derive his inequalities that separate the prediction of quantum entanglement from its possible classical interpretation. We reproduce here their later (1971) version, reviewing on the way the generalization (and mathematical derivation) of Heisenberg's uncertainty relations (due to Weyl and Schrödinger) needed for the passage from EPR to Bell. We also provide an improved derivation of the quantum theoretic violation of Bell's inequalities. Soon after the experimental confirmation of the quantum entanglement (culminating with the work of Alain Aspect) it was Feynman who made public the idea of a quantum computer based on the observed effect
Antitwilight II: Monte Carlo simulations.
Richtsmeier, Steven C; Lynch, David K; Dearborn, David S P
2017-07-01
For this paper, we employ the Monte Carlo scene (MCScene) radiative transfer code to elucidate the underlying physics giving rise to the structure and colors of the antitwilight, i.e., twilight opposite the Sun. MCScene calculations successfully reproduce colors and spatial features observed in videos and still photos of the antitwilight taken under clear, aerosol-free sky conditions. Through simulations, we examine the effects of solar elevation angle, Rayleigh scattering, molecular absorption, aerosol scattering, multiple scattering, and surface reflectance on the appearance of the antitwilight. We also compare MCScene calculations with predictions made by the MODTRAN radiative transfer code for a solar elevation angle of +1°.
Monte Carlo techniques in radiation therapy
Verhaegen, Frank
2013-01-01
Modern cancer treatment relies on Monte Carlo simulations to help radiotherapists and clinical physicists better understand and compute radiation dose from imaging devices as well as exploit four-dimensional imaging data. With Monte Carlo-based treatment planning tools now available from commercial vendors, a complete transition to Monte Carlo-based dose calculation methods in radiotherapy could likely take place in the next decade. Monte Carlo Techniques in Radiation Therapy explores the use of Monte Carlo methods for modeling various features of internal and external radiation sources, including light ion beams. The book-the first of its kind-addresses applications of the Monte Carlo particle transport simulation technique in radiation therapy, mainly focusing on external beam radiotherapy and brachytherapy. It presents the mathematical and technical aspects of the methods in particle transport simulations. The book also discusses the modeling of medical linacs and other irradiation devices; issues specific...
Quantum computing: Quantum advantage deferred
Childs, Andrew M.
2017-12-01
A type of optics experiment called a boson sampler could be among the easiest routes to demonstrating the power of quantum computers. But recent work shows that super-classical boson sampling may be a long way off.
Computer simulations of 3d Lorentzian quantum gravity
Ambjørn, J.; Jurkiewicz, J.; Loll, R.
2000-01-01
We investigate the phase diagram of non-perturbative three-dimensional Lorentzian quantum gravity with the help of Monte Carlo simulations. The system has a first-order phase transition at a critical value kc 0 of the bare inverse gravitational coupling constant k0. For k0 > kc0 the system
Renyi generalizations of the conditional quantum mutual information
2015-02-23
6(2):211–216, April 1955. [60] Masuo Suzuki. Transfer-matrix method and Monte Carlo simulation in quantum spin systems. Physical Review B, 31(5...Uhlmann. Endlich-dimensionale Dichtematrizen II. Wiss. Z. Karl- Marx -Univ. Leipzig, Math.-Nat. R., 22:139–177, 1973. [70] Hisaharu Umegaki. Conditional
Quantum dynamics via a time propagator in Wigner's phase space
DEFF Research Database (Denmark)
Grønager, Michael; Henriksen, Niels Engholm
1995-01-01
that the simple classical deterministic motion breaks down surprisingly fast in an anharmonic potential. Finally, we discuss the possibility of using the scheme as a useful approach to quantum dynamics in many dimensions. To that end we present a Monte Carlo integration scheme using the norm of the propagator...
Monte Carlo simulations of neutron scattering instruments
International Nuclear Information System (INIS)
Aestrand, Per-Olof; Copenhagen Univ.; Lefmann, K.; Nielsen, K.
2001-01-01
A Monte Carlo simulation is an important computational tool used in many areas of science and engineering. The use of Monte Carlo techniques for simulating neutron scattering instruments is discussed. The basic ideas, techniques and approximations are presented. Since the construction of a neutron scattering instrument is very expensive, Monte Carlo software used for design of instruments have to be validated and tested extensively. The McStas software was designed with these aspects in mind and some of the basic principles of the McStas software will be discussed. Finally, some future prospects are discussed for using Monte Carlo simulations in optimizing neutron scattering experiments. (R.P.)
Status of Monte Carlo dose planning
International Nuclear Information System (INIS)
Mackie, T.R.
1995-01-01
Monte Carlo simulation will become increasing important for treatment planning for radiotherapy. The EGS4 Monte Carlo system, a general particle transport system, has been used most often for simulation tasks in radiotherapy although ETRAN/ITS and MCNP have also been used. Monte Carlo treatment planning requires that the beam characteristics such as the energy spectrum and angular distribution of particles emerging from clinical accelerators be accurately represented. An EGS4 Monte Carlo code, called BEAM, was developed by the OMEGA Project (a collaboration between the University of Wisconsin and the National Research Council of Canada) to transport particles through linear accelerator heads. This information was used as input to simulate the passage of particles through CT-based representations of phantoms or patients using both an EGS4 code (DOSXYZ) and the macro Monte Carlo (MMC) method. Monte Carlo computed 3-D electron beam dose distributions compare well to measurements obtained in simple and complex heterogeneous phantoms. The present drawback with most Monte Carlo codes is that simulation times are slower than most non-stochastic dose computation algorithms. This is especially true for photon dose planning. In the future dedicated Monte Carlo treatment planning systems like Peregrine (from Lawrence Livermore National Laboratory), which will be capable of computing the dose from all beam types, or the Macro Monte Carlo (MMC) system, which is an order of magnitude faster than other algorithms, may dominate the field
Quantum Transmemetic Intelligence
Piotrowski, Edward W.; Sładkowski, Jan
The following sections are included: * Introduction * A Quantum Model of Free Will * Quantum Acquisition of Knowledge * Thinking as a Quantum Algorithm * Counterfactual Measurement as a Model of Intuition * Quantum Modification of Freud's Model of Consciousness * Conclusion * Acknowledgements * References
Quantum Physics for Beginners.
Strand, J.
1981-01-01
Suggests a new approach for teaching secondary school quantum physics. Reviews traditional approaches and presents some characteristics of the three-part "Quantum Physics for Beginners" project, including: quantum physics, quantum mechanics, and a short historical survey. (SK)
Mandl, F.
1992-07-01
The Manchester Physics Series General Editors: D. J. Sandiford; F. Mandl; A. C. Phillips Department of Physics and Astronomy, University of Manchester Properties of Matter B. H. Flowers and E. Mendoza Optics Second Edition F. G. Smith and J. H. Thomson Statistical Physics Second Edition F. Mandl Electromagnetism Second Edition I. S. Grant and W. R. Phillips Statistics R. J. Barlow Solid State Physics Second Edition J. R. Hook and H. E. Hall Quantum Mechanics F. Mandl Particle Physics Second Edition B. R. Martin and G. Shaw The Physics of Stars Second Edition A. C. Phillips Computing for Scientists R. J. Barlow and A. R. Barnett Quantum Mechanics aims to teach those parts of the subject which every physicist should know. The object is to display the inherent structure of quantum mechanics, concentrating on general principles and on methods of wide applicability without taking them to their full generality. This book will equip students to follow quantum-mechanical arguments in books and scientific papers, and to cope with simple cases. To bring the subject to life, the theory is applied to the all-important field of atomic physics. No prior knowledge of quantum mechanics is assumed. However, it would help most readers to have met some elementary wave mechanics before. Primarily written for students, it should also be of interest to experimental research workers who require a good grasp of quantum mechanics without the full formalism needed by the professional theorist. Quantum Mechanics features: A flow diagram allowing topics to be studied in different orders or omitted altogether. Optional "starred" and highlighted sections containing more advanced and specialized material for the more ambitious reader. Sets of problems at the end of each chapter to help student understanding. Hints and solutions to the problems are given at the end of the book.
Robust quantum memory via quantum control
Greentree, Andrew D.; Schirmer, S. G.; Solomon, A. I.
2001-01-01
A general scheme for building a quantum memory by transferring quantum information to an essentially decoherence-free memory transition using quantum control is presented and illustrated by computer simulations.
Percolation of Monte Carlo clusters
International Nuclear Information System (INIS)
Wanzeller, W.G.; Krein, G.; Cucchieri, A.; Mendes, T.
2004-01-01
Percolation theory is of interest in problems of phase transitions in condensed matter physics, and in biology and chemistry. More recently, concepts of percolation theory have been invoked in studies of color deconfinement at high temperatures in Quantum Chromodynamics. In the present paper we briefly review the basic concept of percolation theory, exemplify its application to the Ising model, and present the arguments for a possible relevance of percolation theory to the problem of color deconfinement. (author)
Long distance quantum teleportation
Xia, Xiu-Xiu; Sun, Qi-Chao; Zhang, Qiang; Pan, Jian-Wei
2018-01-01
Quantum teleportation is a core protocol in quantum information science. Besides revealing the fascinating feature of quantum entanglement, quantum teleportation provides an ultimate way to distribute quantum state over extremely long distance, which is crucial for global quantum communication and future quantum networks. In this review, we focus on the long distance quantum teleportation experiments, especially those employing photonic qubits. From the viewpoint of real-world application, both the technical advantages and disadvantages of these experiments are discussed.
Quantum bit commitment protocol without quantum memory
Ramos, Rubens Viana; Mendonca, Fabio Alencar
2008-01-01
Quantum protocols for bit commitment have been proposed and it is largely accepted that unconditionally secure quantum bit commitment is not possible; however, it can be more secure than classical bit commitment. In despite of its usefulness, quantum bit commitment protocols have not been experimentally implemented. The main reason is the fact that all proposed quantum bit commitment protocols require quantum memory. In this work, we show a quantum bit commitment protocol that does not requir...
Energy Technology Data Exchange (ETDEWEB)
Buzek, Vladimir [Slovak Academy of Sciences (Slovakia); Hillery, Mark [City University of New York (United States)
2001-11-01
It is impossible to make perfect copies or 'clones' of unknown quantum states, but approximate copies could still have many uses in quantum computing. A computer is a physical device that consists of components that are all subject to the laws of physics. Since computers deal exclusively in information, there is a close connection between information and physical systems. But what happens if the components inside the computer become so small that they must be described by quantum mechanics rather than classical physics? The seemingly unstoppable decrease in the size of transistors and other components will force the computer industry to confront this question in the near future. However, a small band of far-sighted physicists has been thinking about these problems for almost two decades. Starting with the work of Paul Benioff, Richard Feynman, David Deutsch and Charles Bennett in the mid-1980s, the field of 'quantum information' has grown to become one of the most exciting areas of modern physics. These early pioneers realized that the representation of information by quantum systems, such as single electrons or photons, was an opportunity rather than a problem. (U.K.)
International Nuclear Information System (INIS)
Kendon, Viv
2014-01-01
Quantum versions of random walks have diverse applications that are motivating experimental implementations as well as theoretical studies. Recent results showing quantum walks are “universal for quantum computation” relate to algorithms, to be run on quantum computers. We consider whether an experimental implementation of a quantum walk could provide useful computation before we have a universal quantum computer
Vector Monte Carlo simulations on atmospheric scattering of polarization qubits.
Li, Ming; Lu, Pengfei; Yu, Zhongyuan; Yan, Lei; Chen, Zhihui; Yang, Chuanghua; Luo, Xiao
2013-03-01
In this paper, a vector Monte Carlo (MC) method is proposed to study the influence of atmospheric scattering on polarization qubits for satellite-based quantum communication. The vector MC method utilizes a transmittance method to solve the photon free path for an inhomogeneous atmosphere and random number sampling to determine whether the type of scattering is aerosol scattering or molecule scattering. Simulations are performed for downlink and uplink. The degrees and the rotations of polarization are qualitatively and quantitatively obtained, which agree well with the measured results in the previous experiments. The results show that polarization qubits are well preserved in the downlink and uplink, while the number of received single photons is less than half of the total transmitted single photons for both links. Moreover, our vector MC method can be applied for the scattering of polarized light in other inhomogeneous random media.
Mullin, William J
2017-01-01
Quantum mechanics allows a remarkably accurate description of nature and powerful predictive capabilities. The analyses of quantum systems and their interpretation lead to many surprises, for example, the ability to detect the characteristics of an object without ever touching it in any way, via "interaction-free measurement," or the teleportation of an atomic state over large distances. The results can become downright bizarre. Quantum mechanics is a subtle subject that usually involves complicated mathematics -- calculus, partial differential equations, etc., for complete understanding. Most texts for general audiences avoid all mathematics. The result is that the reader misses almost all deep understanding of the subject, much of which can be probed with just high-school level algebra and trigonometry. Thus, readers with that level of mathematics can learn so much more about this fundamental science. The book starts with a discussion of the basic physics of waves (an appendix reviews some necessary class...
Exner, Pavel
2015-01-01
This monograph explains the theory of quantum waveguides, that is, dynamics of quantum particles confined to regions in the form of tubes, layers, networks, etc. The focus is on relations between the confinement geometry on the one hand and the spectral and scattering properties of the corresponding quantum Hamiltonians on the other. Perturbations of such operators, in particular, by external fields are also considered. The volume provides a unique summary of twenty five years of research activity in this area and indicates ways in which the theory can develop further. The book is fairly self-contained. While it requires some broader mathematical physics background, all the basic concepts are properly explained and proofs of most theorems are given in detail, so there is no need for additional sources. Without a parallel in the literature, the monograph by Exner and Kovarik guides the reader through this new and exciting field.
International Nuclear Information System (INIS)
Isham, C.
1989-01-01
Gravitational effects are seen as arising from a curvature in spacetime. This must be reconciled with gravity's apparently passive role in quantum theory to achieve a satisfactory quantum theory of gravity. The development of grand unified theories has spurred the search, with forces being of equal strength at a unification energy of 10 15 - 10 18 GeV, with the ''Plank length'', Lp ≅ 10 -35 m. Fundamental principles of general relativity and quantum mechanics are outlined. Gravitons are shown to have spin-0, as mediators of gravitation force in the classical sense or spin-2 which are related to the quantisation of general relativity. Applying the ideas of supersymmetry to gravitation implies partners for the graviton, especially the massless spin 3/2 fermion called a gravitino. The concept of supersymmetric strings is introduced and discussed. (U.K.)
Ghosh, P K
2014-01-01
Quantum mechanics, designed for advanced undergraduate and graduate students of physics, mathematics and chemistry, provides a concise yet self-contained introduction to the formal framework of quantum mechanics, its application to physical problems and the interpretation of the theory. Starting with a review of some of the necessary mathematics, the basic concepts are carefully developed in the text. After building a general formalism, detailed treatment of the standard material - the harmonic oscillator, the hydrogen atom, angular momentum theory, symmetry transformations, approximation methods, identical particle and many-particle systems, and scattering theory - is presented. The concluding chapter discusses the interpretation of quantum mechanics. Some of the important topics discussed in the book are the rigged Hilbert space, deformation quantization, path integrals, coherent states, geometric phases, decoherene, etc. This book is characterized by clarity and coherence of presentation.
Bény, Cédric
2018-02-01
We propose a method for stably removing noise from measurements of a quantum many-body system. The question is cast to a linear inverse problem by using a quantum Fischer information metric as figure of merit. This requires the ability to compute the adjoint of the noise channel with respect to the metric, which can be done analytically when the metric is evaluated at a Gaussian (quasi-free) state. This approach can be applied effectively to n-point functions of a quantum field theory. For translation invariant noise, this yields a stable deconvolution method on the first moments of the field which differs from what one would obtain from a purely classical analysis.
Dynamical Response near Quantum Critical Points.
Lucas, Andrew; Gazit, Snir; Podolsky, Daniel; Witczak-Krempa, William
2017-02-03
We study high-frequency response functions, notably the optical conductivity, in the vicinity of quantum critical points (QCPs) by allowing for both detuning from the critical coupling and finite temperature. We consider general dimensions and dynamical exponents. This leads to a unified understanding of sum rules. In systems with emergent Lorentz invariance, powerful methods from quantum field theory allow us to fix the high-frequency response in terms of universal coefficients. We test our predictions analytically in the large-N O(N) model and using the gauge-gravity duality and numerically via quantum Monte Carlo simulations on a lattice model hosting the interacting superfluid-insulator QCP. In superfluid phases, interacting Goldstone bosons qualitatively change the high-frequency optical conductivity and the corresponding sum rule.
Blind Quantum Signature with Blind Quantum Computation
Li, Wei; Shi, Ronghua; Guo, Ying
2017-04-01
Blind quantum computation allows a client without quantum abilities to interact with a quantum server to perform a unconditional secure computing protocol, while protecting client's privacy. Motivated by confidentiality of blind quantum computation, a blind quantum signature scheme is designed with laconic structure. Different from the traditional signature schemes, the signing and verifying operations are performed through measurement-based quantum computation. Inputs of blind quantum computation are securely controlled with multi-qubit entangled states. The unique signature of the transmitted message is generated by the signer without leaking information in imperfect channels. Whereas, the receiver can verify the validity of the signature using the quantum matching algorithm. The security is guaranteed by entanglement of quantum system for blind quantum computation. It provides a potential practical application for e-commerce in the cloud computing and first-generation quantum computation.
Quantum control limited by quantum decoherence
International Nuclear Information System (INIS)
Xue, Fei; Sun, C. P.; Yu, S. X.
2006-01-01
We describe quantum controllability under the influences of the quantum decoherence induced by the quantum control itself. It is shown that, when the controller is considered as a quantum system, it will entangle with its controlled system and then cause quantum decoherence in the controlled system. In competition with this induced decoherence, the controllability will be limited by some uncertainty relation in a well-armed quantum control process. In association with the phase uncertainty and the standard quantum limit, a general model is studied to demonstrate the possibility of realizing a decoherence-free quantum control with a finite energy within a finite time. It is also shown that if the operations of quantum control are to be determined by the initial state of the controller, then due to the decoherence which results from the quantum control itself, there exists a low bound for quantum controllability
Quantum machine learning for quantum anomaly detection
Liu, Nana; Rebentrost, Patrick
2018-04-01
Anomaly detection is used for identifying data that deviate from "normal" data patterns. Its usage on classical data finds diverse applications in many important areas such as finance, fraud detection, medical diagnoses, data cleaning, and surveillance. With the advent of quantum technologies, anomaly detection of quantum data, in the form of quantum states, may become an important component of quantum applications. Machine-learning algorithms are playing pivotal roles in anomaly detection using classical data. Two widely used algorithms are the kernel principal component analysis and the one-class support vector machine. We find corresponding quantum algorithms to detect anomalies in quantum states. We show that these two quantum algorithms can be performed using resources that are logarithmic in the dimensionality of quantum states. For pure quantum states, these resources can also be logarithmic in the number of quantum states used for training the machine-learning algorithm. This makes these algorithms potentially applicable to big quantum data applications.
Rae, Alastair I M
2007-01-01
PREFACESINTRODUCTION The Photoelectric Effect The Compton Effect Line Spectra and Atomic Structure De Broglie Waves Wave-Particle Duality The Rest of This Book THE ONE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Time-Dependent Schrödinger Equation The Time-Independent Schrödinger Equation Boundary ConditionsThe Infinite Square Well The Finite Square Well Quantum Mechanical Tunneling The Harmonic Oscillator THE THREE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Wave Equations Separation in Cartesian Coordinates Separation in Spherical Polar Coordinates The Hydrogenic Atom THE BASIC POSTULATES OF QUANTUM MEC
Zagoskin, Alexandre
2015-01-01
Written by Dr Alexandre Zagoskin, who is a Reader at Loughborough University, Quantum Mechanics: A Complete Introduction is designed to give you everything you need to succeed, all in one place. It covers the key areas that students are expected to be confident in, outlining the basics in clear jargon-free English, and then providing added-value features like summaries of key ideas, and even lists of questions you might be asked in your exam. The book uses a structure that is designed to make quantum physics as accessible as possible - by starting with its similarities to Newtonian physics, ra
Monte Carlo Simulation of Phase Transitions
村井, 信行; N., MURAI; 中京大学教養部
1983-01-01
In the Monte Carlo simulation of phase transition, a simple heat bath method is applied to the classical Heisenberg model in two dimensions. It reproduces the correlation length predicted by the Monte Carlo renor-malization group and also computed in the non-linear σ model
Advanced Computational Methods for Monte Carlo Calculations
Energy Technology Data Exchange (ETDEWEB)
Brown, Forrest B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2018-01-12
This course is intended for graduate students who already have a basic understanding of Monte Carlo methods. It focuses on advanced topics that may be needed for thesis research, for developing new state-of-the-art methods, or for working with modern production Monte Carlo codes.
Monte Carlo lattice program KIM
International Nuclear Information System (INIS)
Cupini, E.; De Matteis, A.; Simonini, R.
1980-01-01
The Monte Carlo program KIM solves the steady-state linear neutron transport equation for a fixed-source problem or, by successive fixed-source runs, for the eigenvalue problem, in a two-dimensional thermal reactor lattice. Fluxes and reaction rates are the main quantities computed by the program, from which power distribution and few-group averaged cross sections are derived. The simulation ranges from 10 MeV to zero and includes anisotropic and inelastic scattering in the fast energy region, the epithermal Doppler broadening of the resonances of some nuclides, and the thermalization phenomenon by taking into account the thermal velocity distribution of some molecules. Besides the well known combinatorial geometry, the program allows complex configurations to be represented by a discrete set of points, an approach greatly improving calculation speed
Driven Quantum Dynamics: Will It Blend?
Directory of Open Access Journals (Sweden)
Leonardo Banchi
2017-10-01
Full Text Available Randomness is an essential tool in many disciplines of modern sciences, such as cryptography, black hole physics, random matrix theory, and Monte Carlo sampling. In quantum systems, random operations can be obtained via random circuits thanks to so-called q-designs and play a central role in condensed-matter physics and in the fast scrambling conjecture for black holes. Here, we consider a more physically motivated way of generating random evolutions by exploiting the many-body dynamics of a quantum system driven with stochastic external pulses. We combine techniques from quantum control, open quantum systems, and exactly solvable models (via the Bethe ansatz to generate Haar-uniform random operations in driven many-body systems. We show that any fully controllable system converges to a unitary q-design in the long-time limit. Moreover, we study the convergence time of a driven spin chain by mapping its random evolution into a semigroup with an integrable Liouvillian and finding its gap. Remarkably, we find via Bethe-ansatz techniques that the gap is independent of q. We use mean-field techniques to argue that this property may be typical for other controllable systems, although we explicitly construct counterexamples via symmetry-breaking arguments to show that this is not always the case. Our findings open up new physical methods to transform classical randomness into quantum randomness, via a combination of quantum many-body dynamics and random driving.
Quantum and classical ripples in graphene
Hašík, Juraj; Tosatti, Erio; MartoÅák, Roman
2018-04-01
Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical graphene at large scales yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T -dependent and one quantum about 2° wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials, such as MoS2, bilayer graphene, boron nitride, etc.
The MC21 Monte Carlo Transport Code
International Nuclear Information System (INIS)
Sutton TM; Donovan TJ; Trumbull TH; Dobreff PS; Caro E; Griesheimer DP; Tyburski LJ; Carpenter DC; Joo H
2007-01-01
MC21 is a new Monte Carlo neutron and photon transport code currently under joint development at the Knolls Atomic Power Laboratory and the Bettis Atomic Power Laboratory. MC21 is the Monte Carlo transport kernel of the broader Common Monte Carlo Design Tool (CMCDT), which is also currently under development. The vision for CMCDT is to provide an automated, computer-aided modeling and post-processing environment integrated with a Monte Carlo solver that is optimized for reactor analysis. CMCDT represents a strategy to push the Monte Carlo method beyond its traditional role as a benchmarking tool or ''tool of last resort'' and into a dominant design role. This paper describes various aspects of the code, including the neutron physics and nuclear data treatments, the geometry representation, and the tally and depletion capabilities
Monte Carlo simulation in nuclear medicine
International Nuclear Information System (INIS)
Morel, Ch.
2007-01-01
The Monte Carlo method allows for simulating random processes by using series of pseudo-random numbers. It became an important tool in nuclear medicine to assist in the design of new medical imaging devices, optimise their use and analyse their data. Presently, the sophistication of the simulation tools allows the introduction of Monte Carlo predictions in data correction and image reconstruction processes. The availability to simulate time dependent processes opens up new horizons for Monte Carlo simulation in nuclear medicine. In a near future, these developments will allow to tackle simultaneously imaging and dosimetry issues and soon, case system Monte Carlo simulations may become part of the nuclear medicine diagnostic process. This paper describes some Monte Carlo method basics and the sampling methods that were developed for it. It gives a referenced list of different simulation software used in nuclear medicine and enumerates some of their present and prospective applications. (author)
Classical and quantum simulations of many-body systems
International Nuclear Information System (INIS)
Murg, Valentin
2008-01-01
This thesis is devoted to recent developments in the fields of classical and quantum simulations of many-body systems. We describe new classical algorithms that overcome problems apparent in conventional renormalization group and Monte Carlo methods. These algorithms make possible the detailed study of finite temperature properties of 2-D classical and 1-D quantum systems, the investigation of ground states of 2-D frustrated or fermionic systems and the analysis of time evolutions of 2-D quantum systems. Furthermore, we propose new ''analog'' quantum simulators that are able to realize interesting models such as a Tonks-Girardeau gas or a frustrated spin-1/2 XY model on a trigonal lattice. These quantum simulators make use of optical lattices and trapped ions and are technically feasible. In fact, the Tonks-Girardeau gas has been realized experimentally and we provide a detailed comparison between the experimental data and the theoretical predictions. (orig.)
Classical and quantum simulations of many-body systems
Energy Technology Data Exchange (ETDEWEB)
Murg, Valentin
2008-04-07
This thesis is devoted to recent developments in the fields of classical and quantum simulations of many-body systems. We describe new classical algorithms that overcome problems apparent in conventional renormalization group and Monte Carlo methods. These algorithms make possible the detailed study of finite temperature properties of 2-D classical and 1-D quantum systems, the investigation of ground states of 2-D frustrated or fermionic systems and the analysis of time evolutions of 2-D quantum systems. Furthermore, we propose new 'analog' quantum simulators that are able to realize interesting models such as a Tonks-Girardeau gas or a frustrated spin-1/2 XY model on a trigonal lattice. These quantum simulators make use of optical lattices and trapped ions and are technically feasible. In fact, the Tonks-Girardeau gas has been realized experimentally and we provide a detailed comparison between the experimental data and the theoretical predictions. (orig.)
A strategy for quantum algorithm design assisted by machine learning
International Nuclear Information System (INIS)
Bang, Jeongho; Lee, Jinhyoung; Ryu, Junghee; Yoo, Seokwon; Pawłowski, Marcin
2014-01-01
We propose a method for quantum algorithm design assisted by machine learning. The method uses a quantum–classical hybrid simulator, where a ‘quantum student’ is being taught by a ‘classical teacher’. In other words, in our method, the learning system is supposed to evolve into a quantum algorithm for a given problem, assisted by a classical main-feedback system. Our method is applicable for designing quantum oracle-based algorithms. We chose, as a case study, an oracle decision problem, called a Deutsch–Jozsa problem. We showed by using Monte Carlo simulations that our simulator can faithfully learn a quantum algorithm for solving the problem for a given oracle. Remarkably, the learning time is proportional to the square root of the total number of parameters, rather than showing the exponential dependence found in the classical machine learning-based method. (paper)
Quantum learning without quantum memory.
Sentís, G; Calsamiglia, J; Muñoz-Tapia, R; Bagan, E
2012-01-01
A quantum learning machine for binary classification of qubit states that does not require quantum memory is introduced and shown to perform with the minimum error rate allowed by quantum mechanics for any size of the training set. This result is shown to be robust under (an arbitrary amount of) noise and under (statistical) variations in the composition of the training set, provided it is large enough. This machine can be used an arbitrary number of times without retraining. Its required classical memory grows only logarithmically with the number of training qubits, while its excess risk decreases as the inverse of this number, and twice as fast as the excess risk of an "estimate-and-discriminate" machine, which estimates the states of the training qubits and classifies the data qubit with a discrimination protocol tailored to the obtained estimates.
Quantum gravity and quantum cosmology
Papantonopoulos, Lefteris; Siopsis, George; Tsamis, Nikos
2013-01-01
Quantum gravity has developed into a fast-growing subject in physics and it is expected that probing the high-energy and high-curvature regimes of gravitating systems will shed some light on how to eventually achieve an ultraviolet complete quantum theory of gravity. Such a theory would provide the much needed information about fundamental problems of classical gravity, such as the initial big-bang singularity, the cosmological constant problem, Planck scale physics and the early-time inflationary evolution of our Universe. While in the first part of this book concepts of quantum gravity are introduced and approached from different angles, the second part discusses these theories in connection with cosmological models and observations, thereby exploring which types of signatures of modern and mathematically rigorous frameworks can be detected by experiments. The third and final part briefly reviews the observational status of dark matter and dark energy, and introduces alternative cosmological models. ...
Quantum biological information theory
Djordjevic, Ivan B
2016-01-01
This book is a self-contained, tutorial-based introduction to quantum information theory and quantum biology. It serves as a single-source reference to the topic for researchers in bioengineering, communications engineering, electrical engineering, applied mathematics, biology, computer science, and physics. The book provides all the essential principles of the quantum biological information theory required to describe the quantum information transfer from DNA to proteins, the sources of genetic noise and genetic errors as well as their effects. Integrates quantum information and quantum biology concepts; Assumes only knowledge of basic concepts of vector algebra at undergraduate level; Provides a thorough introduction to basic concepts of quantum information processing, quantum information theory, and quantum biology; Includes in-depth discussion of the quantum biological channel modelling, quantum biological channel capacity calculation, quantum models of aging, quantum models of evolution, quantum models o...
Cheon, Taksu; Tsutsui, Izumi; Fülöp, Tamás
2004-09-01
We show that the point interactions on a line can be utilized to provide U(2) family of qubit operations for quantum information processing. Qubits are realized as states localized in either side of the point interaction which represents a controllable gate. The qubit manipulation proceeds in a manner analogous to the operation of an abacus.
International Nuclear Information System (INIS)
Mosher, A.
1980-01-01
The symposium included lectures covering both the elements and the experimental tests of the theory of quantum chromdynamics. A three day topical conference was included which included the first results from PETRA as well as the latest reports from CERN, Fermilab, and SPEAR experiments. Twenty-one items from the symposium were prepared separately for the data base
Raedt, Hans De; Binder, K; Ciccotti, G
1996-01-01
The purpose of this set of lectures is to introduce the general concepts that are at the basis of the computer simulation algorithms that are used to study the behavior of condensed matter quantum systems. The emphasis is on the underlying concepts rather than on specific applications. Topics
Directory of Open Access Journals (Sweden)
Alessandro Sergi
2009-06-01
Full Text Available A critical assessment of the recent developmentsof molecular biology is presented.The thesis that they do not lead to a conceptualunderstanding of life and biological systems is defended.Maturana and Varela's concept of autopoiesis is briefly sketchedand its logical circularity avoided by postulatingthe existence of underlying living processes,entailing amplification from the microscopic to the macroscopic scale,with increasing complexity in the passage from one scale to the other.Following such a line of thought, the currently accepted model of condensed matter, which is based on electrostatics and short-ranged forces,is criticized. It is suggested that the correct interpretationof quantum dispersion forces (van der Waals, hydrogen bonding, and so onas quantum coherence effects hints at the necessity of includinglong-ranged forces (or mechanisms for them incondensed matter theories of biological processes.Some quantum effects in biology are reviewedand quantum mechanics is acknowledged as conceptually important to biology since withoutit most (if not all of the biological structuresand signalling processes would not even exist. Moreover, it is suggested that long-rangequantum coherent dynamics, including electron polarization,may be invoked to explain signal amplificationprocess in biological systems in general.
Dowling, Jonathan P.
2000-01-01
Recently, several researchers, including yours truly, have been able to demonstrate theoretically that quantum photon entanglement has the potential to also revolutionize the entire field of optical interferometry, by providing many orders of magnitude improvement in interferometer sensitivity. The quantum entangled photon interferometer approach is very general and applies to many types of interferometers. In particular, without nonlocal entanglement, a generic classical interferometer has a statistical-sampling shot-noise limited sensitivity that scales like 1/Sqrt[N], where N is the number of particles (photons, electrons, atoms, neutrons) passing through the interferometer per unit time. However, if carefully prepared quantum correlations are engineered between the particles, then the interferometer sensitivity improves by a factor of Sqrt[N] (square root of N) to scale like 1/N, which is the limit imposed by the Heisenberg Uncertainty Principle. For optical (laser) interferometers operating at milliwatts of optical power, this quantum sensitivity boost corresponds to an eight-order-of-magnitude improvement of signal to noise. Applications are to tests of General Relativity such as ground and orbiting optical interferometers for gravity wave detection, Laser Interferometer Gravity Observatory (LIGO) and the European Laser Interferometer Space Antenna (LISA), respectively.
International Nuclear Information System (INIS)
Mittelstaedt, P.
1979-01-01
The subspaces of Hilbert space constitute an orthocomplemented quasimodular lattice Lsub(q) for which neither a two-valued function nor generalized truth function exist. A generalisation of the dialogic method can be used as an interpretation of a lattice Lsub(qi), which may be considered as the intuitionistic part of Lsub(q). Some obvious modifications of the dialogic method are introduced which come from the possible incommensurability of propositions about quantum mechanical systems. With the aid of this generalized dialogic method a propositional calculus Qsub(eff) is derived which is similar to the calculus of effective (intuitionistic) logic, but contains a few restrictions which are based on the incommensurability of quantum mechanical propositions. It can be shown within the framework of the calculus Qsub(eff) that the value-definiteness of the elementary propositions which are proved by quantum mechanical propositions is inherited by all finite compund propositions. In this way one arrives at the calculus Q of full quantum logic which incorporates the principle of excluded middle for all propositions and which is a model for the lattice Lsub(q). (Auth.)
International Nuclear Information System (INIS)
Seligman, T.H.
1984-01-01
Some general points of view on the implication of chaotic behaviour of a classical Hamiltonian system for the corresponding quantum system are discussed. The relevance of spectral statistics emerges. Various results on this subject are reported that tend to support these considerations. Limitations of this point of view are discussed with particular attention to the question of localization
2016-03-24
FTIR ) spectroscopy. Quantum Well-Antenna Coupled System From our previous grant, and in collaboration with the group of Prof. Martin Wegener, we...Fan, A. P. Vasudev, J. S. White, Z. Yu, W. Cai, J. A. Schuller, S. Fan, and M. L. Brongersma, “Semiconductor nanowire optical antenna solar absorbers
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 16; Issue 9. Quantum Computation - Particle and Wave Aspects of Algorithms. Apoorva Patel. General Article Volume 16 Issue 9 September 2011 pp 821-835. Fulltext. Click here to view fulltext PDF. Permanent link:
Indian Academy of Sciences (India)
To start the quantum algorithm we prepare a super- position of numbers from 0 to M - 1 using the Walsh-. Hadamard transformation on ... Hence, we create a state in which the ampli- tudes have the same period as f. This we do by measur- .... IT Business Incubator. Department of Physics. liT Powai,. Mumbai 400 076, India.
Quantum cryptography beyond quantum key distribution
A. Broadbent (Anne); C. Schaffner (Christian)
2016-01-01
textabstractQuantum cryptography is the art and science of exploiting quantum mechanical effects in order to perform cryptographic tasks. While the most well-known example of this discipline is quantum key distribution (QKD), there exist many other applications such as quantum money, randomness
Quantum cryptography beyond quantum key distribution
Broadbent, A.; Schaffner, C.
2016-01-01
Quantum cryptography is the art and science of exploiting quantum mechanical effects in order to perform cryptographic tasks. While the most well-known example of this discipline is quantum key distribution (QKD), there exist many other applications such as quantum money, randomness generation,
Quantum Statistical Mechanics on a Quantum Computer
Raedt, H. De; Hams, A.H.; Michielsen, K.; Miyashita, S.; Saito, K.; Saito, E.
2000-01-01
We describe a simulation method for a quantum spin model of a generic, general purpose quantum computer. The use of this quantum computer simulator is illustrated through several implementations of Grover’s database search algorithm. Some preliminary results on the stability of quantum algorithms
International Nuclear Information System (INIS)
Giribet, G E
2005-01-01
Claus Kiefer presents his book, Quantum Gravity, with his hope that '[the] book will convince readers of [the] outstanding problem [of unification and quantum gravity] and encourage them to work on its solution'. With this aim, the author presents a clear exposition of the fundamental concepts of gravity and the steps towards the understanding of its quantum aspects. The main part of the text is dedicated to the analysis of standard topics in the formulation of general relativity. An analysis of the Hamiltonian formulation of general relativity and the canonical quantization of gravity is performed in detail. Chapters four, five and eight provide a pedagogical introduction to the basic concepts of gravitational physics. In particular, aspects such as the quantization of constrained systems, the role played by the quadratic constraint, the ADM decomposition, the Wheeler-de Witt equation and the problem of time are treated in an expert and concise way. Moreover, other specific topics, such as the minisuperspace approach and the feasibility of defining extrinsic times for certain models, are discussed as well. The ninth chapter of the book is dedicated to the quantum gravitational aspects of string theory. Here, a minimalistic but clear introduction to string theory is presented, and this is actually done with emphasis on gravity. It is worth mentioning that no hard (nor explicit) computations are presented, even though the exposition covers the main features of the topic. For instance, black hole statistical physics (within the framework of string theory) is developed in a pedagogical and concise way by means of heuristical arguments. As the author asserts in the epilogue, the hope of the book is to give 'some impressions from progress' made in the study of quantum gravity since its beginning, i.e., since the end of 1920s. In my opinion, Kiefer's book does actually achieve this goal and gives an extensive review of the subject. (book review)
Quantum optics with single quantum dot devices
International Nuclear Information System (INIS)
Zwiller, Valery; Aichele, Thomas; Benson, Oliver
2004-01-01
A single radiative transition in a single-quantum emitter results in the emission of a single photon. Single quantum dots are single-quantum emitters with all the requirements to generate single photons at visible and near-infrared wavelengths. It is also possible to generate more than single photons with single quantum dots. In this paper we show that single quantum dots can be used to generate non-classical states of light, from single photons to photon triplets. Advanced solid state structures can be fabricated with single quantum dots as their active region. We also show results obtained on devices based on single quantum dots
Supersymmetry, quantum gauge anomalies and generalized Chern-Simons terms in chiral gauge theory
International Nuclear Information System (INIS)
Schmidt, Torsten
2009-01-01
The purpose of this thesis is to investigate the interplay of anomaly cancellation and generalized Chern-Simons terms in four-dimensional chiral gauge theory. We start with a detailed discussion of generalized Chern-Simons terms with the canellation of anomalies via the Green-Schwarz mechanism. With this at hand, we investigate the situation in general N=1 supersymmetric field theories with generalized Chern-Simons terms. Two simple consistency conditions are shown to encode strong constraints on the allowed anomalies for different types of gauge groups. In one major part of this thesis we are going to display to what extent one has to modify the existing formalism in order to allow for the cancellation of quantum gauge anomalies via the Green-Schwarz mechanism. At the end of this thesis we comment on a puzzle in the literature on supersymmetric field theories with massive tensor fields. The potential contains a term that does not arise from eliminating an auxiliary field. We clarify the origin of this term and display the relation to standard D-term potential. In an appendix it is explicitly shown how these low energy effective actions might be connected to the formulation of four-dimensional gauge theories discussed at earlier stages of this thesis. (orig.)
Efficient quantum walk on a quantum processor.
Qiang, Xiaogang; Loke, Thomas; Montanaro, Ashley; Aungskunsiri, Kanin; Zhou, Xiaoqi; O'Brien, Jeremy L; Wang, Jingbo B; Matthews, Jonathan C F
2016-05-05
The random walk formalism is used across a wide range of applications, from modelling share prices to predicting population genetics. Likewise, quantum walks have shown much potential as a framework for developing new quantum algorithms. Here we present explicit efficient quantum circuits for implementing continuous-time quantum walks on the circulant class of graphs. These circuits allow us to sample from the output probability distributions of quantum walks on circulant graphs efficiently. We also show that solving the same sampling problem for arbitrary circulant quantum circuits is intractable for a classical computer, assuming conjectures from computational complexity theory. This is a new link between continuous-time quantum walks and computational complexity theory and it indicates a family of tasks that could ultimately demonstrate quantum supremacy over classical computers. As a proof of principle, we experimentally implement the proposed quantum circuit on an example circulant graph using a two-qubit photonics quantum processor.
Quantum channel construction with circuit quantum electrodynamics
Shen, Chao; Noh, Kyungjoo; Albert, Victor V.; Krastanov, Stefan; Devoret, M. H.; Schoelkopf, R. J.; Girvin, S. M.; Jiang, Liang
2017-04-01
Quantum channels can describe all transformations allowed by quantum mechanics. We adapt two existing works [S. Lloyd and L. Viola, Phys. Rev. A 65, 010101 (2001), 10.1103/PhysRevA.65.010101 and E. Andersson and D. K. L. Oi, Phys. Rev. A 77, 052104 (2008), 10.1103/PhysRevA.77.052104] to superconducting circuits, featuring a single qubit ancilla with quantum nondemolition readout and adaptive control. This construction is efficient in both ancilla dimension and circuit depth. We point out various applications of quantum channel construction, including system stabilization and quantum error correction, Markovian and exotic channel simulation, implementation of generalized quantum measurements, and more general quantum instruments. Efficient construction of arbitrary quantum channels opens up exciting new possibilities for quantum control, quantum sensing, and information processing tasks.
Quantum Secure Dialogue with Quantum Encryption
International Nuclear Information System (INIS)
Ye Tian-Yu
2014-01-01
How to solve the information leakage problem has become the research focus of quantum dialogue. In this paper, in order to overcome the information leakage problem in quantum dialogue, a novel approach for sharing the initial quantum state privately between communicators, i.e., quantum encryption sharing, is proposed by utilizing the idea of quantum encryption. The proposed protocol uses EPR pairs as the private quantum key to encrypt and decrypt the traveling photons, which can be repeatedly used after rotation. Due to quantum encryption sharing, the public announcement on the state of the initial quantum state is omitted, thus the information leakage problem is overcome. The information-theoretical efficiency of the proposed protocol is nearly 100%, much higher than previous information leakage resistant quantum dialogue protocols. Moreover, the proposed protocol only needs single-photon measurements and nearly uses single photons as quantum resource so that it is convenient to implement in practice. (general)
Efficient quantum walk on a quantum processor
Qiang, Xiaogang; Loke, Thomas; Montanaro, Ashley; Aungskunsiri, Kanin; Zhou, Xiaoqi; O'Brien, Jeremy L.; Wang, Jingbo B.; Matthews, Jonathan C. F.
2016-01-01
The random walk formalism is used across a wide range of applications, from modelling share prices to predicting population genetics. Likewise, quantum walks have shown much potential as a framework for developing new quantum algorithms. Here we present explicit efficient quantum circuits for implementing continuous-time quantum walks on the circulant class of graphs. These circuits allow us to sample from the output probability distributions of quantum walks on circulant graphs efficiently. We also show that solving the same sampling problem for arbitrary circulant quantum circuits is intractable for a classical computer, assuming conjectures from computational complexity theory. This is a new link between continuous-time quantum walks and computational complexity theory and it indicates a family of tasks that could ultimately demonstrate quantum supremacy over classical computers. As a proof of principle, we experimentally implement the proposed quantum circuit on an example circulant graph using a two-qubit photonics quantum processor. PMID:27146471
Quantum computation by measurement and quantum memory
International Nuclear Information System (INIS)
Nielsen, Michael A.
2003-01-01
What resources are universal for quantum computation? In the standard model of a quantum computer, a computation consists of a sequence of unitary gates acting coherently on the qubits making up the computer. This requirement for coherent unitary dynamical operations is widely believed to be the critical element of quantum computation. Here we show that a very different model involving only projective measurements and quantum memory is also universal for quantum computation. In particular, no coherent unitary dynamics are involved in the computation
Quantum groups and quantum spaces
Energy Technology Data Exchange (ETDEWEB)
Wess, Julius [Max-Planck Institut fuer Physik, Werner-Heisenberg Institut, Muenchen (Germany)]|[Muenchen Univ. (Germany). Sektion Physik
1996-07-01
The lecture presents quantum groups and spaces, conjugation and SL{sub q}(2,C), q-Euclidean and q-Minkowski spaces. The concept of the quantum group SL{sub q}(2,C) prior developed is generalized to allow a conjugation, which is essential for physics. We have seen that quantum groups lead in a natural way to non-commutative spaces, a concept we feel should be exploited for physics, These non-commutative spaces have a well-defined mathematical structure, inherited from quantum group symmetries. As a first example, we have seen the q-deformed spinor space, the Manin plane. Spinors are the space of the fundamental representation of SU(2), and all other finite dimensional representations can be obtained by products of this representation. Spinors and their conjugates play the same role for S L(2,C). In this lecture we shall start from the Manin plane and discuss q-bi spinors, objects that span the q-Euclidean space for SU{sub q}(2) or the q-Minkowski space for SL{sub q}(2,C)
Monte carlo simulation for soot dynamics
Zhou, Kun
2012-01-01
A new Monte Carlo method termed Comb-like frame Monte Carlo is developed to simulate the soot dynamics. Detailed stochastic error analysis is provided. Comb-like frame Monte Carlo is coupled with the gas phase solver Chemkin II to simulate soot formation in a 1-D premixed burner stabilized flame. The simulated soot number density, volume fraction, and particle size distribution all agree well with the measurement available in literature. The origin of the bimodal distribution of particle size distribution is revealed with quantitative proof.
Monte Carlo approaches to light nuclei
International Nuclear Information System (INIS)
Carlson, J.
1990-01-01
Significant progress has been made recently in the application of Monte Carlo methods to the study of light nuclei. We review new Green's function Monte Carlo results for the alpha particle, Variational Monte Carlo studies of 16 O, and methods for low-energy scattering and transitions. Through these calculations, a coherent picture of the structure and electromagnetic properties of light nuclei has arisen. In particular, we examine the effect of the three-nucleon interaction and the importance of exchange currents in a variety of experimentally measured properties, including form factors and capture cross sections. 29 refs., 7 figs
Monte Carlo approaches to light nuclei
Energy Technology Data Exchange (ETDEWEB)
Carlson, J.
1990-01-01
Significant progress has been made recently in the application of Monte Carlo methods to the study of light nuclei. We review new Green's function Monte Carlo results for the alpha particle, Variational Monte Carlo studies of {sup 16}O, and methods for low-energy scattering and transitions. Through these calculations, a coherent picture of the structure and electromagnetic properties of light nuclei has arisen. In particular, we examine the effect of the three-nucleon interaction and the importance of exchange currents in a variety of experimentally measured properties, including form factors and capture cross sections. 29 refs., 7 figs.
Importance iteration in MORSE Monte Carlo calculations
International Nuclear Information System (INIS)
Kloosterman, J.L.; Hoogenboom, J.E.
1994-02-01
An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example, which shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation. (orig.)
Quantum Heterogeneous Computing for Satellite Positioning Optimization
Bass, G.; Kumar, V.; Dulny, J., III
2016-12-01
Hard optimization problems occur in many fields of academic study and practical situations. We present results in which quantum heterogeneous computing is used to solve a real-world optimization problem: satellite positioning. Optimization problems like this can scale very rapidly with problem size, and become unsolvable with traditional brute-force methods. Typically, such problems have been approximately solved with heuristic approaches; however, these methods can take a long time to calculate and are not guaranteed to find optimal solutions. Quantum computing offers the possibility of producing significant speed-up and improved solution quality. There are now commercially available quantum annealing (QA) devices that are designed to solve difficult optimization problems. These devices have 1000+ quantum bits, but they have significant hardware size and connectivity limitations. We present a novel heterogeneous computing stack that combines QA and classical machine learning and allows the use of QA on problems larger than the quantum hardware could solve in isolation. We begin by analyzing the satellite positioning problem with a heuristic solver, the genetic algorithm. The classical computer's comparatively large available memory can explore the full problem space and converge to a solution relatively close to the true optimum. The QA device can then evolve directly to the optimal solution within this more limited space. Preliminary experiments, using the Quantum Monte Carlo (QMC) algorithm to simulate QA hardware, have produced promising results. Working with problem instances with known global minima, we find a solution within 8% in a matter of seconds, and within 5% in a few minutes. Future studies include replacing QMC with commercially available quantum hardware and exploring more problem sets and model parameters. Our results have important implications for how heterogeneous quantum computing can be used to solve difficult optimization problems in any
Physics of quantum computation
International Nuclear Information System (INIS)
Belokurov, V.V.; Khrustalev, O.A.; Sadovnichij, V.A.; Timofeevskaya, O.D.
2003-01-01
In the paper, the modern status of the theory of quantum computation is considered. The fundamental principles of quantum computers and their basic notions such as quantum processors and computational basis states of the quantum Turing machine as well as the quantum Fourier transform are discussed. Some possible experimental realizations on the basis of NMR methods are given
Spin network quantum simulator
Marzuoli, Annalisa; Rasetti, Mario
2002-01-01
We propose a general setting for a universal representation of the quantum structure on which quantum information stands, whose dynamical evolution (information manipulation) is based on angular momentum recoupling theory. Such scheme complies with the notion of 'quantum simulator' in the sense of Feynmann, and is shown to be related with the topological quantum field theory approach to quantum computation.
2012-02-01
create simple single photon quantum optical gates. In the standard quantum circuit model ( QCM ) paradigm, quantum computations are executed by...substantially reduce the resource overhead in the standard QCM to photon-based quantum computation. Experimental: Photons are particularly desirable...sequence of reversible unitary gates in the usual quantum circuit model ( QCM ). The initial entanglement resources of the OWQC are called graph
Bojowald, Martin
The universe, ultimately, is to be described by quantum theory. Quantum aspects of all there is, including space and time, may not be significant for many purposes, but are crucial for some. And so a quantum description of cosmology is required for a complete and consistent worldview. At any rate, even if we were not directly interested in regimes where quantum cosmology plays a role, a complete physical description could not stop at a stage before the whole universe is reached. Quantum theory is essential in the microphysics of particles, atoms, molecules, solids, white dwarfs and neutron stars. Why should one expect this ladder of scales to end at a certain size? If regimes are sufficiently violent and energetic, quantum effects are non-negligible even on scales of the whole cosmos; this is realized at least once in the history of the universe: at the big bang where the classical theory of general relativity would make energy densities diverge. 1.Lachieze-Rey, M., Luminet, J.P.: Phys. Rept. 254,135 (1995), gr-qc/9605010 2.BSDeWitt1967Phys. Rev.160511131967PhRv..160.1113D0158.4650410.1103/PhysRev.160.1113DeWitt, B.S.: Phys. Rev. 160(5), 1113 (1967) 3.Wiltshire, D.L.: In: Robson B., Visvanathan N., Woolcock W.S. (eds.) Cosmology: The Physics of the Universe, pp. 473-531. World Scientific, Singapore (1996). gr-qc/0101003 4.Isham C.J.: In: DeWitt, B.S., Stora, R. (eds.) Relativity, Groups and Topology II. Lectures Given at the 1983 Les Houches Summer School on Relativity, Groups and Topology, Elsevier Science Publishing Company (1986) 5.Klauder, J.: Int. J. Mod. Phys. D 12, 1769 (2003), gr-qc/0305067 6.Klauder, J.: Int. J. Geom. Meth. Mod. Phys. 3, 81 (2006), gr-qc/0507113 7.DGiulini1995Phys. Rev. D5110563013381161995PhRvD..51.5630G10.1103/PhysRevD.51.5630Giulini, D.: Phys. Rev. D 51(10), 5630 (1995) 8.Kiefer, C., Zeh, H.D.: Phys. Rev. D 51, 4145 (1995), gr-qc/9402036 9.WFBlythCJIsham1975Phys. Rev. D117684086991975PhRvD..11..768B10.1103/PhysRevD.11.768Blyth, W
Adaptive Markov Chain Monte Carlo
Jadoon, Khan
2016-08-08
A substantial interpretation of electromagnetic induction (EMI) measurements requires quantifying optimal model parameters and uncertainty of a nonlinear inverse problem. For this purpose, an adaptive Bayesian Markov chain Monte Carlo (MCMC) algorithm is used to assess multi-orientation and multi-offset EMI measurements in an agriculture field with non-saline and saline soil. In the MCMC simulations, posterior distribution was computed using Bayes rule. The electromagnetic forward model based on the full solution of Maxwell\\'s equations was used to simulate the apparent electrical conductivity measured with the configurations of EMI instrument, the CMD mini-Explorer. The model parameters and uncertainty for the three-layered earth model are investigated by using synthetic data. Our results show that in the scenario of non-saline soil, the parameters of layer thickness are not well estimated as compared to layers electrical conductivity because layer thicknesses in the model exhibits a low sensitivity to the EMI measurements, and is hence difficult to resolve. Application of the proposed MCMC based inversion to the field measurements in a drip irrigation system demonstrate that the parameters of the model can be well estimated for the saline soil as compared to the non-saline soil, and provide useful insight about parameter uncertainty for the assessment of the model outputs.
Advanced computers and Monte Carlo
International Nuclear Information System (INIS)
Jordan, T.L.
1979-01-01
High-performance parallelism that is currently available is synchronous in nature. It is manifested in such architectures as Burroughs ILLIAC-IV, CDC STAR-100, TI ASC, CRI CRAY-1, ICL DAP, and many special-purpose array processors designed for signal processing. This form of parallelism has apparently not been of significant value to many important Monte Carlo calculations. Nevertheless, there is much asynchronous parallelism in many of these calculations. A model of a production code that requires up to 20 hours per problem on a CDC 7600 is studied for suitability on some asynchronous architectures that are on the drawing board. The code is described and some of its properties and resource requirements ae identified to compare with corresponding properties and resource requirements are identified to compare with corresponding properties and resource requirements are identified to compare with corresponding properties and resources of some asynchronous multiprocessor architectures. Arguments are made for programer aids and special syntax to identify and support important asynchronous parallelism. 2 figures, 5 tables
Baaquie, Belal E; Demongeot, J; Galli-Carminati, Giuliana; Martin, F; Teodorani, Massimo
2015-01-01
At the end of the 19th century Sigmund Freud discovered that our acts and choices are not only decisions of our consciousness, but that they are also deeply determined by our unconscious (the so-called "Freudian unconscious"). During a long correspondence between them (1932-1958) Wolfgang Pauli and Carl Gustav Jung speculated that the unconscious could be a quantum system. This book is addressed both to all those interested in the new developments of the age-old enquiry in the relations between mind and matter, and also to the experts in quantum physics that are interested in a formalisation of this new approach. The description of the "Bilbao experiment" adds a very interesting experimental inquiry into the synchronicity effect in a group situation, linking theory to a quantifiable verification of these subtle effects. Cover design: "Entangled Minds". Riccardo Carminati Galli, 2014.
International Nuclear Information System (INIS)
Zubairy, Suhail
2005-01-01
Quantum squeezed states are a consequence of uncertainty relations; a state is squeezed when the noise in one variable is reduced below the symmetric limit at the expense of the increased noise in the conjugate variable such that the Heisenberg uncertainty relation is not violated. Such states have been known since the earliest days of quantum mechanics. The realization in the early 80's that quantum squeezed states of the radiation field can have important applications in high precision Michelson interferometry for detecting gravitational waves led to a tremendous amount of activity, both in theoretical and experimental quantum optics. The present volume, edited by two eminent scientists, is a collection of papers by leading experts in the field of squeezed states on different aspects of the field as it stands today. The book is divided into three parts. In the first part, there are three articles that review the fundamentals. The first paper by Knight and Buzek presents an introductory account of squeezed states and their properties. The chapter, which opens with the quantization of the radiation field, goes on to discuss the quantum optical properties of single mode and multimode squeezed states. The second article by Hillery provides a detailed description of field quantization in the presence of a nonlinear dielectric medium, thus providing a rigorous treatment of squeezing in nonlinear media. The third article by Yurke presents a comprehensive discussion of the input-output theory of the squeezed radiation at the dielectric boundaries. The second part of the book, comprising of three articles, deals with the generation of squeezed states. In the first article, Drummond reviews the squeezing properties of light in nonlinear systems such as parametric oscillators. He also discusses squeezed light propagation through waveguides and optical fibers. In the second article, Ralph concentrates on active laser sources of squeezing and presents an analysis based on the
Weber, Timothy
1995-01-01
For extra credit or just for the fun of it-why not try a brainteaser? This collection brings together the first 100 brainteasers from Quantum magazine, published by the National Science Teachers Association in collaboration with the Russian magazine Kvant. Through its pages, you'll find number rebuses, geometry ticklers, logic puzzles, and quirky questions with a physics twist. Students and teachers alike will enjoy these fun quandaries.
International Nuclear Information System (INIS)
Serot, B.D.
1992-01-01
It is therefore essential to develop reliable nuclear models that go beyond the traditional non-relativistic many-body framework. The arguments for renormalizable models based on hadronic degrees of freedom (quantum hadrodynamics) are presented, and the assumptions underlying this framework are discussed. The Walecka model, which contains neutrons, protons, and neutral scalar and vector mesons, is considered first as a simple example. The development is based on the relativistic mean-field and Hartree approximations, and their application to infinite matter and atomic nuclei. Some successes of this model are discussed, such as the nuclear equation of state, the derivation of the shell model, the prediction of nuclear properties throughout the periodic table, and the inclusion of zero-point vacuum corrections. The important concepts of Lorentz covariance and self-consistency are emphasized and the new dynamical features that arise in a relativistic many-body framework are highlighted. The computation of isoscalar magnetic moments is presented as an illustrative example. Calculations beyond the relativistic mean-field and Hartree approximations (for example, Dirac-Hartree-Fock and Dirac-Brueckner) are considered next, as well as recent efforts to incorporate the full role of the quantum vacuum in a consistent fashion. An extended model containing isovector pi and rho mesons is then developed; the dynamics is based on the chirally invariant linear sigma model. The difficulties in constructing realistic chiral descriptions of nuclear matter and nuclei are analysed, and the connection between the sigma model and the Walecka model is established. Finally, the relationship between quantum hadrodynamics and quantum chromodynamics is briefly addressed. (Author)
National Research Council Canada - National Science Library
Bernstein, Jeremy
1991-01-01
... excitement- that goes on in the advanced ﬁelds of physics.'' Neither Rabi nor I had any idea how rapidly this would change. We are now awash in public excitement about the ''advanced ﬁelds of physics'' and, above all, about quantum mechanics. One sometimes has the feeling that much of the general public, ranging from New Age gurus to playwrights, from litera...
11th International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing
Nuyens, Dirk
2016-01-01
This book presents the refereed proceedings of the Eleventh International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing that was held at the University of Leuven (Belgium) in April 2014. These biennial conferences are major events for Monte Carlo and quasi-Monte Carlo researchers. The proceedings include articles based on invited lectures as well as carefully selected contributed papers on all theoretical aspects and applications of Monte Carlo and quasi-Monte Carlo methods. Offering information on the latest developments in these very active areas, this book is an excellent reference resource for theoreticians and practitioners interested in solving high-dimensional computational problems, arising, in particular, in finance, statistics and computer graphics.
Quantum Secure Direct Communication with Quantum Memory
Zhang, Wei; Ding, Dong-Sheng; Sheng, Yu-Bo; Zhou, Lan; Shi, Bao-Sen; Guo, Guang-Can
2017-06-01
Quantum communication provides an absolute security advantage, and it has been widely developed over the past 30 years. As an important branch of quantum communication, quantum secure direct communication (QSDC) promotes high security and instantaneousness in communication through directly transmitting messages over a quantum channel. The full implementation of a quantum protocol always requires the ability to control the transfer of a message effectively in the time domain; thus, it is essential to combine QSDC with quantum memory to accomplish the communication task. In this Letter, we report the experimental demonstration of QSDC with state-of-the-art atomic quantum memory for the first time in principle. We use the polarization degrees of freedom of photons as the information carrier, and the fidelity of entanglement decoding is verified as approximately 90%. Our work completes a fundamental step toward practical QSDC and demonstrates a potential application for long-distance quantum communication in a quantum network.
Quantum Secure Direct Communication with Quantum Memory.
Zhang, Wei; Ding, Dong-Sheng; Sheng, Yu-Bo; Zhou, Lan; Shi, Bao-Sen; Guo, Guang-Can
2017-06-02
Quantum communication provides an absolute security advantage, and it has been widely developed over the past 30 years. As an important branch of quantum communication, quantum secure direct communication (QSDC) promotes high security and instantaneousness in communication through directly transmitting messages over a quantum channel. The full implementation of a quantum protocol always requires the ability to control the transfer of a message effectively in the time domain; thus, it is essential to combine QSDC with quantum memory to accomplish the communication task. In this Letter, we report the experimental demonstration of QSDC with state-of-the-art atomic quantum memory for the first time in principle. We use the polarization degrees of freedom of photons as the information carrier, and the fidelity of entanglement decoding is verified as approximately 90%. Our work completes a fundamental step toward practical QSDC and demonstrates a potential application for long-distance quantum communication in a quantum network.
Experimental quantum forgery of quantum optical money
Bartkiewicz, Karol; Černoch, Antonín; Chimczak, Grzegorz; Lemr, Karel; Miranowicz, Adam; Nori, Franco
2017-03-01
Unknown quantum information cannot be perfectly copied (cloned). This statement is the bedrock of quantum technologies and quantum cryptography, including the seminal scheme of Wiesner's quantum money, which was the first quantum-cryptographic proposal. Surprisingly, to our knowledge, quantum money has not been tested experimentally yet. Here, we experimentally revisit the Wiesner idea, assuming a banknote to be an image encoded in the polarization states of single photons. We demonstrate that it is possible to use quantum states to prepare a banknote that cannot be ideally copied without making the owner aware of only unauthorized actions. We provide the security conditions for quantum money by investigating the physically-achievable limits on the fidelity of 1-to-2 copying of arbitrary sequences of qubits. These results can be applied as a security measure in quantum digital right management.
Louis, T. T. L.; Siegel, Edward Carl-Ludwig; Young, Frederic; Smith, Adolph
2013-03-01
Dynamics vs usual by-rote kinematics treatment/lack of understanding, via Siegel[AIP Shock-Physics Confs. Chicago(2011); Seattle(2013)] simple classical-mechanics/dynamics simple-insights]-Panofsky-Phillips[E&M (1960s)],of Monte Carlo[Kaplan et.al.[PRL 107, 201601 (11)]:'''Noise', Sign-Problems & Statistics'']-simulations' {Hamersley-Handscombe, Monte Carlo Methods, Methuen(64-75)}``noises'' power-spectra{SEMINAL Montroll [(60s-80s)}-Boccara[ ``Modeling'' ``Complex''-Sys.(02)-ch.-8/p.-311]-West et.al.[Physics of Fractal-Operators, Springer(00)]-Shlesinger-Lindenberg-Handel-van Vliet-Jonscher-Ngai-...-Siegel[Schrodinger Symp., Imperial-College (1987);Copenhagen-Onterp. 50-Yrs. After Como-Lect.,Symp.Fdns.Mod.Phys., Joensu(87)]}, in the light of Siegel[MRS Fall-Mtgs. Boston: Symp. Fractals(89)-5-papers!!!; Symp. Scaling(90); Symp.Transport in Geometric-Constraints(90)] power-law decay algebraicity vs. white/flat/functionless [analogous to Fokker-Planck-eqn. two-terms Dichotomy, relatively: static/non-diffusive vs diffusive!!!] but dimensionality-dependence: first-odd-integer Z vs. first-even-integer Z: 2-D bulk-region -area - dominated constant
Monte Carlo simulations for plasma physics
International Nuclear Information System (INIS)
Okamoto, M.; Murakami, S.; Nakajima, N.; Wang, W.X.
2000-07-01
Plasma behaviours are very complicated and the analyses are generally difficult. However, when the collisional processes play an important role in the plasma behaviour, the Monte Carlo method is often employed as a useful tool. For examples, in neutral particle injection heating (NBI heating), electron or ion cyclotron heating, and alpha heating, Coulomb collisions slow down high energetic particles and pitch angle scatter them. These processes are often studied by the Monte Carlo technique and good agreements can be obtained with the experimental results. Recently, Monte Carlo Method has been developed to study fast particle transports associated with heating and generating the radial electric field. Further it is applied to investigating the neoclassical transport in the plasma with steep gradients of density and temperatures which is beyong the conventional neoclassical theory. In this report, we briefly summarize the researches done by the present authors utilizing the Monte Carlo method. (author)
Hybrid Monte Carlo methods in computational finance
Leitao Rodriguez, A.
2017-01-01
Monte Carlo methods are highly appreciated and intensively employed in computational finance in the context of financial derivatives valuation or risk management. The method offers valuable advantages like flexibility, easy interpretation and straightforward implementation. Furthermore, the
Simulation and the Monte Carlo method
Rubinstein, Reuven Y
2016-01-01
Simulation and the Monte Carlo Method, Third Edition reflects the latest developments in the field and presents a fully updated and comprehensive account of the major topics that have emerged in Monte Carlo simulation since the publication of the classic First Edition over more than a quarter of a century ago. While maintaining its accessible and intuitive approach, this revised edition features a wealth of up-to-date information that facilitates a deeper understanding of problem solving across a wide array of subject areas, such as engineering, statistics, computer science, mathematics, and the physical and life sciences. The book begins with a modernized introduction that addresses the basic concepts of probability, Markov processes, and convex optimization. Subsequent chapters discuss the dramatic changes that have occurred in the field of the Monte Carlo method, with coverage of many modern topics including: Markov Chain Monte Carlo, variance reduction techniques such as the transform likelihood ratio...
Avariide kiuste Monte Carlosse / Aare Arula
Arula, Aare
2007-01-01
Vt. ka Tehnika dlja Vsehh nr. 3, lk. 26-27. 26. jaanuaril 1937 Tallinnast Monte Carlo tähesõidule startinud Karl Siitanit ja tema meeskonda ootasid ees seiklused, mis oleksid neile peaaegu elu maksnud
Monte Carlo methods for particle transport
Haghighat, Alireza
2015-01-01
The Monte Carlo method has become the de facto standard in radiation transport. Although powerful, if not understood and used appropriately, the method can give misleading results. Monte Carlo Methods for Particle Transport teaches appropriate use of the Monte Carlo method, explaining the method's fundamental concepts as well as its limitations. Concise yet comprehensive, this well-organized text: * Introduces the particle importance equation and its use for variance reduction * Describes general and particle-transport-specific variance reduction techniques * Presents particle transport eigenvalue issues and methodologies to address these issues * Explores advanced formulations based on the author's research activities * Discusses parallel processing concepts and factors affecting parallel performance Featuring illustrative examples, mathematical derivations, computer algorithms, and homework problems, Monte Carlo Methods for Particle Transport provides nuclear engineers and scientists with a practical guide ...
Monte Carlo code development in Los Alamos
International Nuclear Information System (INIS)
Carter, L.L.; Cashwell, E.D.; Everett, C.J.; Forest, C.A.; Schrandt, R.G.; Taylor, W.M.; Thompson, W.L.; Turner, G.D.
1974-01-01
The present status of Monte Carlo code development at Los Alamos Scientific Laboratory is discussed. A brief summary is given of several of the most important neutron, photon, and electron transport codes. 17 references. (U.S.)
Aasta film - joonisfilm "Mont Blanc" / Verni Leivak
Leivak, Verni, 1966-
2002-01-01
Eesti Filmiajakirjanike Ühing andis aasta 2001 parima filmi tiitli Priit Tenderi joonisfilmile "Mont Blanc" : Eesti Joonisfilm 2001.Ka filmikriitikute eelistused kinodes ja televisioonis 2001. aastal näidatud filmide osas
Energy Technology Data Exchange (ETDEWEB)
Stapp, Henry
2011-11-10
Robert Griffiths has recently addressed, within the framework of a ‘consistent quantum theory’ (CQT) that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues, on the basis of his examination of certain arguments that claim to demonstrate the existence of such nonlocal influences, that such influences do not exist. However, his examination was restricted mainly to hidden-variable-based arguments that include in their premises some essentially classical-physics-type assumptions that are fundamentally incompatible with the precepts of quantum physics. One cannot logically prove properties of a system by attributing to the system properties alien to that system. Hence Griffiths’ rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his ‘consistent quantum theory’ shows that the cited proof is valid within that restrictive framework. This necessary existence, within the ‘consistent’ framework, of long range essentially instantaneous influences refutes the claim made by Griffiths that his ‘consistent’ framework is superior to the orthodox quantum theory of von Neumann because it does not entail instantaneous influences. An added section responds to Griffiths’ reply, which cites a litany of ambiguities that seem to restrict, devastatingly, the scope of his CQT formalism, apparently to buttress his claim that my use of that formalism to validate the nonlocality theorem is flawed. But the
Monte Carlo Algorithms for Linear Problems
Dimov, Ivan
2000-01-01
MSC Subject Classification: 65C05, 65U05. Monte Carlo methods are a powerful tool in many fields of mathematics, physics and engineering. It is known, that these methods give statistical estimates for the functional of the solution by performing random sampling of a certain chance variable whose mathematical expectation is the desired functional. Monte Carlo methods are methods for solving problems using random variables. In the book [16] edited by Yu. A. Shreider one can find the followin...
Multilevel Monte Carlo in Approximate Bayesian Computation
Jasra, Ajay
2017-02-13
In the following article we consider approximate Bayesian computation (ABC) inference. We introduce a method for numerically approximating ABC posteriors using the multilevel Monte Carlo (MLMC). A sequential Monte Carlo version of the approach is developed and it is shown under some assumptions that for a given level of mean square error, this method for ABC has a lower cost than i.i.d. sampling from the most accurate ABC approximation. Several numerical examples are given.
Pilar, Frank L
2003-01-01
Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.
Lvovsky, Alexander I.; Sanders, Barry C.; Tittel, Wolfgang
2009-12-01
Quantum memory is essential for the development of many devices in quantum information processing, including a synchronization tool that matches various processes within a quantum computer, an identity quantum gate that leaves any state unchanged, and a mechanism to convert heralded photons to on-demand photons. In addition to quantum computing, quantum memory will be instrumental for implementing long-distance quantum communication using quantum repeaters. The importance of this basic quantum gate is exemplified by the multitude of optical quantum memory mechanisms being studied, such as optical delay lines, cavities and electromagnetically induced transparency, as well as schemes that rely on photon echoes and the off-resonant Faraday interaction. Here, we report on state-of-the-art developments in the field of optical quantum memory, establish criteria for successful quantum memory and detail current performance levels.
QUANTUM: The Exhibition - quantum at the museum
Laforest, Martin; Olano, Angela; Day-Hamilton, Tobi
Distilling the essence of quantum phenomena, and how they are being harnessed to develop powerful quantum technologies, into a series of bite-sized, elementary-school-level pieces is what the scientific outreach team at the University of Waterloo's Institute for Quantum Computing was tasked with. QUANTUM: The Exhibition uses a series of informational panels, multimedia and interactive displays to introduce visitors to quantum phenomena and how they will revolutionize computing, information security and sensing. We'll discuss some of the approaches we took to convey the essence and impact of quantum mechanics and technologies to a lay audience while ensuring scientific accuracy.
Quantum conductance in silicon quantum wires
Bagraev, N T; Klyachkin, L E; Malyarenko, A M; Gehlhoff, W; Ivanov, V K; Shelykh, I A
2002-01-01
The results of investigations of electron and hole quantum conductance staircase in silicon quantum wires are presented. The characteristics of self-ordering quantum wells of n- and p-types, which from on the silicon (100) surface in the nonequilibrium boron diffusion process, are analyzed. The results of investigations of the quantum conductance as the function of temperature, carrier concentration and modulation degree of silicon quantum wires are given. It is found out, that the quantum conductance of the one-dimensional channels is observed, for the first time, at an elevated temperature (T >= 77 K)
Quantum coherence and correlations in quantum system
Xi, Zhengjun; Li, Yongming; Fan, Heng
2015-01-01
Criteria of measure quantifying quantum coherence, a unique property of quantum system, are proposed recently. In this paper, we first give an uncertainty-like expression relating the coherence and the entropy of quantum system. This finding allows us to discuss the relations between the entanglement and the coherence. Further, we discuss in detail the relations among the coherence, the discord and the deficit in the bipartite quantum system. We show that, the one-way quantum deficit is equal to the sum between quantum discord and the relative entropy of coherence of measured subsystem. PMID:26094795
Lattice quantum chromodynamics practical essentials
Knechtli, Francesco; Peardon, Michael
2017-01-01
This book provides an overview of the techniques central to lattice quantum chromodynamics, including modern developments. The book has four chapters. The first chapter explains the formulation of quarks and gluons on a Euclidean lattice. The second chapter introduces Monte Carlo methods and details the numerical algorithms to simulate lattice gauge fields. Chapter three explains the mathematical and numerical techniques needed to study quark fields and the computation of quark propagators. The fourth chapter is devoted to the physical observables constructed from lattice fields and explains how to measure them in simulations. The book is aimed at enabling graduate students who are new to the field to carry out explicitly the first steps and prepare them for research in lattice QCD.
International Nuclear Information System (INIS)
Kiefer, C.
2004-01-01
The following topics are dealt with: Particles and waves, the superposition principle and probability interpretation, the uncertainty relation, spin, the Schroedinger equation, wave functions, symmetries, the hydrogen atom, atoms with many electrons, Schroedinger's cat and the Einstein-podolsky-Rosen problem, the Bell inequalities, the classical limit, quantum systems in the electromagnetic field, solids and quantum liquids, quantum information, quantum field theory, quantum theory and gravitation, the mathematical formalism of quantum theory. (HSI)
Characterization of quantum logics
International Nuclear Information System (INIS)
Lahti, P.J.
1980-01-01
The quantum logic approach to axiomatic quantum mechanics is used to analyze the conceptual foundations of the traditional quantum theory. The universal quantum of action h>0 is incorporated into the theory by introducing the uncertainty principle, the complementarity principle, and the superposition principle into the framework. A characterization of those quantum logics (L,S) which may provide quantum descriptions is then given. (author)
Ventura, Dan; Martinez, Tony
1998-01-01
This paper combines quantum computation with classical neural network theory to produce a quantum computational learning algorithm. Quantum computation uses microscopic quantum level effects to perform computational tasks and has produced results that in some cases are exponentially faster than their classical counterparts. The unique characteristics of quantum theory may also be used to create a quantum associative memory with a capacity exponential in the number of neurons. This paper combi...
Relativistic quantum cryptography
International Nuclear Information System (INIS)
Molotkov, S. N.
2011-01-01
A new protocol of quantum key distribution is proposed to transmit keys through free space. Along with quantum-mechanical restrictions on the discernibility of nonorthogonal quantum states, the protocol uses additional restrictions imposed by special relativity theory. Unlike all existing quantum key distribution protocols, this protocol ensures key secrecy for a not strictly one-photon source of quantum states and an arbitrary length of a quantum communication channel.
Quantum circuits for quantum channels
Iten, Raban; Colbeck, Roger; Christandl, Matthias
2017-05-01
We study the implementation of quantum channels with quantum computers while minimizing the experimental cost, measured in terms of the number of controlled-not (cnot) gates required (single-qubit gates are free). We consider three different models. In the first, the quantum circuit model (QCM), we consider sequences of single-qubit and cnot gates and allow qubits to be traced out at the end of the gate sequence. In the second (RandomQCM), we also allow external classical randomness. In the third (MeasuredQCM) we also allow measurements followed by operations that are classically controlled on the outcomes. We prove lower bounds on the number of cnot gates required and give near-optimal decompositions in almost all cases. Our main result is a MeasuredQCM circuit for any channel from m qubits to n qubits that uses at most one ancilla and has a low cnot count. We give explicit examples for small numbers of qubits that provide the lowest known cnot counts.
Quantum signature scheme for known quantum messages
International Nuclear Information System (INIS)
Kim, Taewan; Lee, Hyang-Sook
2015-01-01
When we want to sign a quantum message that we create, we can use arbitrated quantum signature schemes which are possible to sign for not only known quantum messages but also unknown quantum messages. However, since the arbitrated quantum signature schemes need the help of a trusted arbitrator in each verification of the signature, it is known that the schemes are not convenient in practical use. If we consider only known quantum messages such as the above situation, there can exist a quantum signature scheme with more efficient structure. In this paper, we present a new quantum signature scheme for known quantum messages without the help of an arbitrator. Differing from arbitrated quantum signature schemes based on the quantum one-time pad with the symmetric key, since our scheme is based on quantum public-key cryptosystems, the validity of the signature can be verified by a receiver without the help of an arbitrator. Moreover, we show that our scheme provides the functions of quantum message integrity, user authentication and non-repudiation of the origin as in digital signature schemes. (paper)
Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics
International Nuclear Information System (INIS)
White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry
2014-01-01
Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement
International Nuclear Information System (INIS)
Casati, G.; Chirikov, B.V.
1996-01-01
Various fluctuations in quantum systems with discrete spectrum are discussed, including recent unpublished results. Open questions and unexplained peculiarities of quantum fluctuations are formulated [ru
Schürmann, Michael
2008-01-01
This volume contains the revised and completed notes of lectures given at the school "Quantum Potential Theory: Structure and Applications to Physics," held at the Alfried-Krupp-Wissenschaftskolleg in Greifswald from February 26 to March 10, 2007. Quantum potential theory studies noncommutative (or quantum) analogs of classical potential theory. These lectures provide an introduction to this theory, concentrating on probabilistic potential theory and it quantum analogs, i.e. quantum Markov processes and semigroups, quantum random walks, Dirichlet forms on C* and von Neumann algebras, and boundary theory. Applications to quantum physics, in particular the filtering problem in quantum optics, are also presented.
Monte Carlo approach to the decay rate of a metastable system with an arbitrarily shaped barrier
International Nuclear Information System (INIS)
Bao, Jing-Dong; Bi, Lei; Jia, Ying
2007-01-01
A path integral Monte Carlo method based on the fast-Fourier transform technique combined with the important sampling method is proposed to calculate the decay rate of a metastable quantum system with an arbitrary shape of a potential barrier. The contribution of all fluctuation actions is included which can be used to check the accuracy of the usual steepest-descent approximation, namely, the perturbation expansion of potential. The analytical approximation is found to produce the decay rate of a particle in a cubic potential being about 20% larger than the Monte Carlo data at the crossover temperature. This disagreement increases with increasing complexity of the potential shape. We also demonstrate via Langevin simulation that the postsaddle potential influences strongly upon the classical escape rate
Calculation of the Feynman integrals by means of the Monte Carlo method
International Nuclear Information System (INIS)
Filinov, V.S.
1986-01-01
The Monte Carlo method (the Metropolis algorithm), which is employed extensively in lattice gauge theories and quantum mechanics, was applicable only to the euclidean version of the Feynman path integrals, i.e. it was valid for evaluating the integrals of real functions. In the present work the Monte Carlo method is extended to the evaluation of the integrals of complex-valued functions. The Feynman path integrals representing the time-dependent Green function of the one-dimensional non-stationary Schroedinger equation have been calculated for the harmonic oscillator and the particle motion in barrier- and well-type potential fields. The numerical results are in reasonable agreement with the analytical estimates, in spite of the presence of singularities in the Green functions. (orig.)
De Napoli, M.; Romano, F.; D'Urso, D.; Licciardello, T.; Agodi, C.; Candiano, G.; Cappuzzello, F.; Cirrone, G. A. P.; Cuttone, G.; Musumarra, A.; Pandola, L.; Scuderi, V.
2014-12-01
When a carbon beam interacts with human tissues, many secondary fragments are produced into the tumor region and the surrounding healthy tissues. Therefore, in hadrontherapy precise dose calculations require Monte Carlo tools equipped with complex nuclear reaction models. To get realistic predictions, however, simulation codes must be validated against experimental results; the wider the dataset is, the more the models are finely tuned. Since no fragmentation data for tissue-equivalent materials at Fermi energies are available in literature, we measured secondary fragments produced by the interaction of a 55.6 MeV u-1 12C beam with thick muscle and cortical bone targets. Three reaction models used by the Geant4 Monte Carlo code, the Binary Light Ions Cascade, the Quantum Molecular Dynamic and the Liege Intranuclear Cascade, have been benchmarked against the collected data. In this work we present the experimental results and we discuss the predictive power of the above mentioned models.
Simulation and understanding of atomic and molecular quantum crystals
Cazorla, Claudio; Boronat, Jordi
2017-07-01
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids (H2 and CH4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.
1990-01-01
Quantum electrodynamics is an essential building block and an integral part of the gauge theory of unified electromagnetic, weak, and strong interactions, the so-called standard model. Its failure or breakdown at some level would have a most profound impact on the theoretical foundations of elementary particle physics as a whole. Thus the validity of QED has been the subject of intense experimental tests over more than 40 years of its history. This volume presents an up-to-date review of high precision experimental tests of QED together with comprehensive discussion of required theoretical wor
International Nuclear Information System (INIS)
Flytzanis, C.
1988-01-01
The 1988 progress report of the Quantum Optics laboratory (Polytechnic School, France) is presented. The research program is focused on the behavior of dense and dilute materials submitted to short and high-intensity light radiation fields. Nonlinear optics techniques, with time and spatial resolution, are developed. An important research activity concerns the investigations on the interactions between the photon beams and the inhomogeneous or composite materials, as well as the artificial microstructures. In the processes involving molecular beams and surfaces, the research works on the photophysics of surfaces and the molecule-surface interactions, are included [fr
Nexus: A modular workflow management system for quantum simulation codes
Krogel, Jaron T.
2016-01-01
The management of simulation workflows represents a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.
Bayesian statistics and Monte Carlo methods
Koch, K. R.
2018-03-01
The Bayesian approach allows an intuitive way to derive the methods of statistics. Probability is defined as a measure of the plausibility of statements or propositions. Three rules are sufficient to obtain the laws of probability. If the statements refer to the numerical values of variables, the so-called random variables, univariate and multivariate distributions follow. They lead to the point estimation by which unknown quantities, i.e. unknown parameters, are computed from measurements. The unknown parameters are random variables, they are fixed quantities in traditional statistics which is not founded on Bayes' theorem. Bayesian statistics therefore recommends itself for Monte Carlo methods, which generate random variates from given distributions. Monte Carlo methods, of course, can also be applied in traditional statistics. The unknown parameters, are introduced as functions of the measurements, and the Monte Carlo methods give the covariance matrix and the expectation of these functions. A confidence region is derived where the unknown parameters are situated with a given probability. Following a method of traditional statistics, hypotheses are tested by determining whether a value for an unknown parameter lies inside or outside the confidence region. The error propagation of a random vector by the Monte Carlo methods is presented as an application. If the random vector results from a nonlinearly transformed vector, its covariance matrix and its expectation follow from the Monte Carlo estimate. This saves a considerable amount of derivatives to be computed, and errors of the linearization are avoided. The Monte Carlo method is therefore efficient. If the functions of the measurements are given by a sum of two or more random vectors with different multivariate distributions, the resulting distribution is generally not known. TheMonte Carlo methods are then needed to obtain the covariance matrix and the expectation of the sum.
Characterizing and quantifying quantum chaos with quantum ...
Indian Academy of Sciences (India)
We explore quantum signatures of classical chaos by studying the rate of information gain in quantum tomography. The tomographic record consists of a time series of expectation values of a Hermitian operator evolving under the application of the Floquet operator of a quantum map that possesses (or lacks) time-reversal ...
Quantum cellular automaton for universal quantum computation
International Nuclear Information System (INIS)
Raussendorf, Robert
2005-01-01
This paper describes a quantum cellular automaton capable of performing universal quantum computation. The automaton has an elementary transition function that acts on Margolus cells of 2x2 qubits, and both the 'quantum input' and the program are encoded in the initial state of the system
Quantum Hall effect in quantum electrodynamics
International Nuclear Information System (INIS)
Penin, Alexander A.
2009-01-01
We consider the quantum Hall effect in quantum electrodynamics and find a deviation from the quantum-mechanical prediction for the Hall conductivity due to radiative antiscreening of electric charge in an external magnetic field. A weak dependence of the universal von Klitzing constant on the magnetic field strength, which can possibly be observed in a dedicated experiment, is predicted
Quantumness-generating capability of quantum dynamics
Li, Nan; Luo, Shunlong; Mao, Yuanyuan
2018-04-01
We study quantumness-generating capability of quantum dynamics, where quantumness refers to the noncommutativity between the initial state and the evolving state. In terms of the commutator of the square roots of the initial state and the evolving state, we define a measure to quantify the quantumness-generating capability of quantum dynamics with respect to initial states. Quantumness-generating capability is absent in classical dynamics and hence is a fundamental characteristic of quantum dynamics. For qubit systems, we present an analytical form for this measure, by virtue of which we analyze several prototypical dynamics such as unitary dynamics, phase damping dynamics, amplitude damping dynamics, and random unitary dynamics (Pauli channels). Necessary and sufficient conditions for the monotonicity of quantumness-generating capability are also identified. Finally, we compare these conditions for the monotonicity of quantumness-generating capability with those for various Markovianities and illustrate that quantumness-generating capability and quantum Markovianity are closely related, although they capture different aspects of quantum dynamics.
Quantum Steganography and Quantum Error-Correction
Shaw, Bilal A.
2010-01-01
Quantum error-correcting codes have been the cornerstone of research in quantum information science (QIS) for more than a decade. Without their conception, quantum computers would be a footnote in the history of science. When researchers embraced the idea that we live in a world where the effects of a noisy environment cannot completely be…
Quantum entanglement and quantum computational algorithms
Indian Academy of Sciences (India)
Abstract. The existence of entangled quantum states gives extra power to quantum computers over their classical counterparts. Quantum entanglement shows up qualitatively at the level of two qubits. We demonstrate that the one- and the two-bit Deutsch-Jozsa algorithm does not require entanglement and can be mapped ...
Quantum Cybernetics and Complex Quantum Systems Science - A Quantum Connectionist Exploration
Gonçalves, Carlos Pedro
2014-01-01
Quantum cybernetics and its connections to complex quantum systems science is addressed from the perspective of complex quantum computing systems. In this way, the notion of an autonomous quantum computing system is introduced in regards to quantum artificial intelligence, and applied to quantum artificial neural networks, considered as autonomous quantum computing systems, which leads to a quantum connectionist framework within quantum cybernetics for complex quantum computing systems. Sever...
2003-07-01
inventory of Cold War era structures at ISAFAF was conducted in 1994 ( Mariah and Associates 1994); no Cold War era significant structures were identified...1996-0001. June. Mariah and Associates, Inc. 1994. Systematic Study of Air Combat Command Cold War Material Culture. MAI Project 735-15...November. Moulton, Carey L. 1990. Air Force Procedure for Predicting Aircraft Noise Around Airbases: Noise Exposure Model (NOISEMAP) User’s Manual
International Nuclear Information System (INIS)
Calkins, Mathew; Gates, D.E.A.; Gates, S. James Jr.; Golding, William M.
2015-01-01
Starting with valise supermultiplets obtained from 0-branes plus field redefinitions, valise adinkra networks, and the “Garden Algebra,” we discuss an architecture for algorithms that (starting from on-shell theories and, through a well-defined computation procedure), search for off-shell completions. We show in one dimension how to directly attack the notorious “off-shell auxiliary field” problem of supersymmetry with algorithms in the adinkra network-world formulation.
Energy Technology Data Exchange (ETDEWEB)
Morey, M.J.
1990-11-01
This report considers the environmental consequences of moving the flight training operations of the US Air Force's 82nd Flying Training Wing from the auxiliary airfield, Coolidge-Florence Municipal Airport (CFMA), to a more remote location in Pinal County, Arizona. It examines how actual noise from touch-and-go flights of T-37 aircraft and perceived (anticipated) noise affect the market value of residential property near CFMA. Noise, measured by a noise index, is correlated with market values through a regression analysis applied to a hedonic price model of the Coolidge-Florence housing market. Prices and characteristics of 42 residential properties sold in 1987 and 1988 were used to estimate a perceived noise effect. The report finds that the coefficient on the measure of perceived noise, based on the noise exposure forecast (NEF) index, is statistically insignificant, even though the sign and value are consistent with those estimated in other studies. It concludes that current flights do not have a significant effect on residential property values, partially because there is no housing near CFMA. This and larger studies indicate that flight operations at a new auxiliary airfield would not affect property values if runways were at least 12,000 feet away from housing. 12 refs., 2 tabs.
Successful vectorization - reactor physics Monte Carlo code
International Nuclear Information System (INIS)
Martin, W.R.
1989-01-01
Most particle transport Monte Carlo codes in use today are based on the ''history-based'' algorithm, wherein one particle history at a time is simulated. Unfortunately, the ''history-based'' approach (present in all Monte Carlo codes until recent years) is inherently scalar and cannot be vectorized. In particular, the history-based algorithm cannot take advantage of vector architectures, which characterize the largest and fastest computers at the current time, vector supercomputers such as the Cray X/MP or IBM 3090/600. However, substantial progress has been made in recent years in developing and implementing a vectorized Monte Carlo algorithm. This algorithm follows portions of many particle histories at the same time and forms the basis for all successful vectorized Monte Carlo codes that are in use today. This paper describes the basic vectorized algorithm along with descriptions of several variations that have been developed by different researchers for specific applications. These applications have been mainly in the areas of neutron transport in nuclear reactor and shielding analysis and photon transport in fusion plasmas. The relative merits of the various approach schemes will be discussed and the present status of known vectorization efforts will be summarized along with available timing results, including results from the successful vectorization of 3-D general geometry, continuous energy Monte Carlo. (orig.)
Testing Lorentz Invariance Emergence in the Ising Model using Monte Carlo simulations
Dias Astros, Maria Isabel
2017-01-01
In the context of the Lorentz invariance as an emergent phenomenon at low energy scales to study quantum gravity a system composed by two 3D interacting Ising models (one with an anisotropy in one direction) was proposed. Two Monte Carlo simulations were run: one for the 2D Ising model and one for the target model. In both cases the observables (energy, magnetization, heat capacity and magnetic susceptibility) were computed for different lattice sizes and a Binder cumulant introduced in order to estimate the critical temperature of the systems. Moreover, the correlation function was calculated for the 2D Ising model.
Monte Carlo study of four-spinon dynamic structure function in antiferromagnetic Heisenberg model
International Nuclear Information System (INIS)
Si-Lakhal, B.; Abada, A.
2003-11-01
Using Monte Carlo integration methods, we describe the behavior of the exact four-s pinon dynamic structure function S 4 in the antiferromagnetic spin 1/2 Heisenberg quantum spin chain as a function of the neutron energy ω and momentum transfer k. We also determine the fourspinon continuum, the extent of the region in the (k, ω) plane outside which S 4 is identically zero. In each case, the behavior of S 4 is shown to be consistent with the four-spinon continuum and compared to the one of the exact two-spinon dynamic structure function S 2 . Overall shape similarity is noted. (author)
International Nuclear Information System (INIS)
Voter, A.F.
1985-01-01
We present a new Monte Carlo procedure for determining the Helmholtz free-energy difference between two systems that are separated in configuration space. Unlike most standard approaches, no integration over intermediate potentials is required. A Metropolis walk is performed for each system, and the average Metropolis acceptance probability for a hypothetical step along a probe vector into the other system is accumulated. Either classical or quantum free energies may be computed, and the procedure is also ideally suited for evaluating generalized transition state theory rate constants. As an application we determine the relative free energies of three configurations of a tungsten dimer on the W(110) surface
Monte Carlo simulation of image properties of an X-ray intensifying screen
Wang Yi; Wang Kui Lu; Liu Guo Zhi; Liu Ya Qian
2000-01-01
A Monte Carlo simulation program named MCPEP has been developed. Based on the existing simulation program that simulates the transfer of X-ray photons and the secondary electrons, MCPEP also simulates the light photons in the screen. The performances of an intensifying screen (Gd sub 2 O sub 2 S : Tb) with different thickness and different X-ray energies have been analyzed by MCPEP. The calculated light photon probability distribution, average light photon number per absorbed X-ray photon, statistical factor for light emission, X-ray detection efficiency, detective quantum efficiency (DQE) and point spread function (PSF) of the screen are presented.
Ferromagnetic Spin Coupling as the Origin of 0.7 Anomaly in Quantum Point Contacts
Aryanpour, K.; Han, J. E.
2008-01-01
We study one-dimensional itinerant electron models with ferromagnetic coupling to investigate the origin of 0.7 anomaly in quantum point contacts. Linear conductance calculations from the quantum Monte Carlo technique for spin interactions of different spatial range suggest that $0.7(2e^{2}/h)$ anomaly results from a strong interaction of low-density conduction electrons to ferromagnetic fluctuations formed across the potential barrier. The conductance plateau appears due to the strong incohe...
Theory and simulation of strong correlations in quantum Coulomb systems
Bonitz, M.; Semkat, D.; Filinov, A.; Golubnychyi, V.; Kremp, D.; Gericke, D. O.; Murillo, M. S.; Filinov, V.; Fortov, V.; Hoyer, W.; Koch, S. W.
2003-06-01
Strong correlations in quantum Coulomb systems (QCS) are attracting increasing interest in many fields ranging from dense plasmas and semiconductors to metal clusters and ultracold trapped ions. Examples are bound states in dense plasmas (atoms, molecules, clusters) and semiconductors (excitons, trions, biexcitons) or Coulomb crystals. We present first-principle simulation results of these systems including path integral Monte Carlo simulations of the equilibrium behaviour of dense hydrogen and electron-hole plasmas and molecular dynamics and quantum kinetic theory simulations of the nonequilibrium properties of QCS. Finally, we critically assess potential and limitations of the various methods in their application to Coulomb systems.
Infinite-range quantum random Heisenberg magnet
Arrachea, Liliana; Rozenberg, Marcelo J.
2002-06-01
We study with exact diagonalization techniques the Heisenberg model for a system of SU(2) spins with S=1/2 and random infinite-range exchange interactions. We calculate the critical temperature Tg for the spin-glass to paramagnetic transition. We obtain Tg~0.13, in good agreement with previous quantum Monte Carlo and analytical estimates. We provide a detailed picture for the different kind of excitations which intervene in the dynamical response χ''(ω,T) at T=0 and analyze their evolution as T increases. We also calculate the specific heat Cv(T). We find that it displays a smooth maximum at TM~0.25, in good qualitative agreement with experiments. We argue that the fact that TM>Tg is due to a quantum disorder effect.
Quantum Simulations for Dense Matter
Energy Technology Data Exchange (ETDEWEB)
Ceperley, David M
2010-06-07
High pressure systems are important, for example, to understand the interiors of giant planets (Jupiter and Saturn), for experiments at NIF (the National Ignition Facility at Livermore) related to inertially confined fusion and for other interests of DOE. In this project, we are developing innovative simulation methods (Quantum Monte Carlo methods) to allow more accurate calculation of properties of systems under extreme conditions of pressure and temperature. These methods can use the power of current day supercomputers made of very many processors, starting from the basic equations of physics to model quantum phenomena important at the microscopic scale. During the grant period, we have settled two important questions of the physics of hydrogen and helium under extreme conditions. We have found the pressures and temperatures when hydrogen and helium mix together; this is important to understand the difference of the interiors of the planets Jupiter and Saturn. Secondly, we have shown that there exists a sharp transition as a function of pressure between molecular and atomic liquid hydrogen at temperatures below 2000K. This prediction can be confirmed with high pressure experiments.
Quantum teleportation for continuous variables and related quantum information processing
International Nuclear Information System (INIS)
Furusawa, Akira; Takei, Nobuyuki
2007-01-01
Quantum teleportation is one of the most important subjects in quantum information science. This is because quantum teleportation can be regarded as not only quantum information transfer but also a building block for universal quantum information processing. Furthermore, deterministic quantum information processing is very important for efficient processing and it can be realized with continuous-variable quantum information processing. In this review, quantum teleportation for continuous variables and related quantum information processing are reviewed from these points of view
Calmet, Xavier; Winstanley, Elizabeth
2014-01-01
Written by foremost experts, this short book gives a clear description of the physics of quantum black holes. The reader will learn about quantum black holes in four and higher dimensions, primordial black holes, the production of black holes in high energy particle collisions, Hawking radiation, black holes in models of low scale quantum gravity and quantum gravitational aspects of black holes.
International Nuclear Information System (INIS)
Crutchfield, James P.; Wiesner, Karoline
2008-01-01
We introduce ways to measure information storage in quantum systems, using a recently introduced computation-theoretic model that accounts for measurement effects. The first, the quantum excess entropy, quantifies the shared information between a quantum process's past and its future. The second, the quantum transient information, determines the difficulty with which an observer comes to know the internal state of a quantum process through measurements. We contrast these with von Neumann entropy and quantum entropy rate and provide a closed-form expression for the latter for the class of deterministic quantum processes
Quantum Information Processing
Leuchs, Gerd
2005-01-01
Quantum processing and communication is emerging as a challenging technique at the beginning of the new millennium. This is an up-to-date insight into the current research of quantum superposition, entanglement, and the quantum measurement process - the key ingredients of quantum information processing. The authors further address quantum protocols and algorithms. Complementary to similar programmes in other countries and at the European level, the German Research Foundation (DFG) started a focused research program on quantum information in 1999. The contributions - written by leading experts - bring together the latest results in quantum information as well as addressing all the relevant questions
Quantum computational supremacy.
Harrow, Aram W; Montanaro, Ashley
2017-09-13
The field of quantum algorithms aims to find ways to speed up the solution of computational problems by using a quantum computer. A key milestone in this field will be when a universal quantum computer performs a computational task that is beyond the capability of any classical computer, an event known as quantum supremacy. This would be easier to achieve experimentally than full-scale quantum computing, but involves new theoretical challenges. Here we present the leading proposals to achieve quantum supremacy, and discuss how we can reliably compare the power of a classical computer to the power of a quantum computer.
Quantum Chess: Making Quantum Phenomena Accessible
Cantwell, Christopher
Quantum phenomena have remained largely inaccessible to the general public. There tends to be a scare factor associated with the word ``Quantum''. This is in large part due to the alien nature of phenomena such as superposition and entanglement. However, Quantum Computing is a very active area of research and one day we will have games that run on those quantum computers. Quantum phenomena such as superposition and entanglement will seem as normal as gravity. Is it possible to create such games today? Can we make games that are built on top of a realistic quantum simulation and introduce players of any background to quantum concepts in a fun and mentally stimulating way? One of the difficulties with any quantum simulation run on a classical computer is that the Hilbert space grows exponentially, making simulations of an appreciable size physically impossible due largely to memory restrictions. Here we will discuss the conception and development of Quantum Chess, and how to overcome some of the difficulties faced. We can then ask the question, ``What's next?'' What are some of the difficulties Quantum Chess still faces, and what is the future of quantum games?
Bohmian quantum mechanics with quantum trajectories
Jeong, Yeuncheol
The quantum trajectory method in the hydrodynamical formulation of Madelung-Bohm-Takabayasi quantum mechanics is an example of showing the cognitive importance of scientific illustrations and metaphors, especially, in this case, in computational quantum chemistry and electrical engineering. The method involves several numerical schemes of solving a set of hydrodynamical equations of motion for probability density fluids, based on the propagation of those probability density trajectories. The quantum trajectory method gives rise to, for example, an authentic quantum electron transport theory of motion to, among others, classically-minded applied scientists who probably have less of a commitment to traditional quantum mechanics. They were not the usual audience of quantum mechanics and simply choose to use a non-Copenhagen type interpretation to their advantage. Thus, the metaphysical issues physicists had a trouble with are not the main concern of the scientists. With the advantages of a visual and illustrative trajectory, the quantum theory of motion by Bohm effectively bridges quantum and classical physics, especially, in the mesoscale domain. Without having an abrupt shift in actions and beliefs from the classical to the quantum world, scientists and engineers are able to enjoy human cognitive capacities extended into the quantum mechanical domain.
Quantum engineering of continuous variable quantum states
International Nuclear Information System (INIS)
Sabuncu, Metin
2009-01-01
Quantum information with continuous variables is a field attracting increasing attention recently. In continuous variable quantum information one makes use of the continuous information encoded into the quadrature of a quantized light field instead of binary quantities such as the polarization state of a single photon. This brand new research area is witnessing exciting theoretical and experimental achievements such as teleportation, quantum computation and quantum error correction. The rapid development of the field is mainly due higher optical data rates and the availability of simple and efficient manipulation tools in continuous-variable quantum information processing. We in this thesis extend the work in continuous variable quantum information processing and report on novel experiments on amplification, cloning, minimal disturbance and noise erasure protocols. The promising results we obtain in these pioneering experiments indicate that the future of continuous variable quantum information is bright and many advances can be foreseen. (orig.)
Quantum engineering of continuous variable quantum states
Energy Technology Data Exchange (ETDEWEB)
Sabuncu, Metin
2009-10-29
Quantum information with continuous variables is a field attracting increasing attention recently. In continuous variable quantum information one makes use of the continuous information encoded into the quadrature of a quantized light field instead of binary quantities such as the polarization state of a single photon. This brand new research area is witnessing exciting theoretical and experimental achievements such as teleportation, quantum computation and quantum error correction. The rapid development of the field is mainly due higher optical data rates and the availability of simple and efficient manipulation tools in continuous-variable quantum information processing. We in this thesis extend the work in continuous variable quantum information processing and report on novel experiments on amplification, cloning, minimal disturbance and noise erasure protocols. The promising results we obtain in these pioneering experiments indicate that the future of continuous variable quantum information is bright and many advances can be foreseen. (orig.)
Quantum-dot based photonic quantum networks
Lodahl, Peter
2018-01-01
Quantum dots (QDs) embedded in photonic nanostructures have in recent years proven to be a very powerful solid-state platform for quantum optics experiments. The combination of near-unity radiative coupling of a single QD to a photonic mode and the ability to eliminate decoherence processes imply that an unprecedent light-matter interface can be obtained. As a result, high-cooperativity photon-emitter quantum interfaces can be constructed opening a path-way to deterministic photonic quantum gates for quantum-information processing applications. In the present manuscript, I review current state-of-the-art on QD devices and their applications for quantum technology. The overarching long-term goal of the research field is to construct photonic quantum networks where remote entanglement can be distributed over long distances by photons.
Quantum quincunx in cavity quantum electrodynamics
International Nuclear Information System (INIS)
Sanders, Barry C.; Bartlett, Stephen D.; Tregenna, Ben; Knight, Peter L.
2003-01-01
We introduce the quantum quincunx, which physically demonstrates the quantum walk and is analogous to Galton's quincunx for demonstrating the random walk by employing gravity to draw pellets through pegs on a board, thereby yielding a binomial distribution of final peg locations. In contradistinction to the theoretical studies of quantum walks over orthogonal lattice states, we introduce quantum walks over nonorthogonal lattice states (specifically, coherent states on a circle) to demonstrate that the key features of a quantum walk are observable albeit for strict parameter ranges. A quantum quincunx may be realized with current cavity quantum electrodynamics capabilities, and precise control over decoherence in such experiments allows a remarkable decrease in the position noise, or spread, with increasing decoherence
Introduction to topological quantum matter & quantum computation
Stanescu, Tudor D
2017-01-01
What is -topological- about topological quantum states? How many types of topological quantum phases are there? What is a zero-energy Majorana mode, how can it be realized in a solid state system, and how can it be used as a platform for topological quantum computation? What is quantum computation and what makes it different from classical computation? Addressing these and other related questions, Introduction to Topological Quantum Matter & Quantum Computation provides an introduction to and a synthesis of a fascinating and rapidly expanding research field emerging at the crossroads of condensed matter physics, mathematics, and computer science. Providing the big picture, this book is ideal for graduate students and researchers entering this field as it allows for the fruitful transfer of paradigms and ideas amongst different areas, and includes many specific examples to help the reader understand abstract and sometimes challenging concepts. It explores the topological quantum world beyond the well-know...
Quantum-to-quantum Bernoulli factory problem
Jiang, Jiaqing; Zhang, Jialin; Sun, Xiaoming
2018-03-01
Given a coin with unknown bias p ∈[0 ,1 ] , can we exactly simulate another coin with bias f (p ) ? The exact set of simulable functions has been well characterized 20 years ago. In this paper, we ask the quantum counterpart of this question: Given the quantum coin |p > =√{p }|0 > +√{1 -p }|1 > , can we exactly simulate another quantum coin |f (p ) > =√{f (p ) }|0 > +√{1 -f (p ) }|1 > ? We give the full characterization of simulable quantum state k0(p ) |0 > +k1(p ) |1 > from quantum coin |p > =√{p }|0 > +√{1 -p }|1 >, and present an algorithm to transform it. Surprisingly, we show that simulable sets in the quantum-to-quantum case and classical-to-classical case have no inclusion relationship with each other.
Monte Carlo simulation of Markov unreliability models
International Nuclear Information System (INIS)
Lewis, E.E.; Boehm, F.
1984-01-01
A Monte Carlo method is formulated for the evaluation of the unrealibility of complex systems with known component failure and repair rates. The formulation is in terms of a Markov process allowing dependences between components to be modeled and computational efficiencies to be achieved in the Monte Carlo simulation. Two variance reduction techniques, forced transition and failure biasing, are employed to increase computational efficiency of the random walk procedure. For an example problem these result in improved computational efficiency by more than three orders of magnitudes over analog Monte Carlo. The method is generalized to treat problems with distributed failure and repair rate data, and a batching technique is introduced and shown to result in substantial increases in computational efficiency for an example problem. A method for separating the variance due to the data uncertainty from that due to the finite number of random walks is presented. (orig.)
Adiabatic optimization versus diffusion Monte Carlo methods
Jarret, Michael; Jordan, Stephen P.; Lackey, Brad
2016-10-01
Most experimental and theoretical studies of adiabatic optimization use stoquastic Hamiltonians, whose ground states are expressible using only real nonnegative amplitudes. This raises a question as to whether classical Monte Carlo methods can simulate stoquastic adiabatic algorithms with polynomial overhead. Here we analyze diffusion Monte Carlo algorithms. We argue that, based on differences between L1 and L2 normalized states, these algorithms suffer from certain obstructions preventing them from efficiently simulating stoquastic adiabatic evolution in generality. In practice however, we obtain good performance by introducing a method that we call Substochastic Monte Carlo. In fact, our simulations are good classical optimization algorithms in their own right, competitive with the best previously known heuristic solvers for MAX-k -SAT at k =2 ,3 ,4 .
Random Numbers and Monte Carlo Methods
Scherer, Philipp O. J.
Many-body problems often involve the calculation of integrals of very high dimension which cannot be treated by standard methods. For the calculation of thermodynamic averages Monte Carlo methods are very useful which sample the integration volume at randomly chosen points. After summarizing some basic statistics, we discuss algorithms for the generation of pseudo-random numbers with given probability distribution which are essential for all Monte Carlo methods. We show how the efficiency of Monte Carlo integration can be improved by sampling preferentially the important configurations. Finally the famous Metropolis algorithm is applied to classical many-particle systems. Computer experiments visualize the central limit theorem and apply the Metropolis method to the traveling salesman problem.
Monte Carlo strategies in scientific computing
Liu, Jun S
2008-01-01
This paperback edition is a reprint of the 2001 Springer edition This book provides a self-contained and up-to-date treatment of the Monte Carlo method and develops a common framework under which various Monte Carlo techniques can be "standardized" and compared Given the interdisciplinary nature of the topics and a moderate prerequisite for the reader, this book should be of interest to a broad audience of quantitative researchers such as computational biologists, computer scientists, econometricians, engineers, probabilists, and statisticians It can also be used as the textbook for a graduate-level course on Monte Carlo methods Many problems discussed in the alter chapters can be potential thesis topics for masters’ or PhD students in statistics or computer science departments Jun Liu is Professor of Statistics at Harvard University, with a courtesy Professor appointment at Harvard Biostatistics Department Professor Liu was the recipient of the 2002 COPSS Presidents' Award, the most prestigious one for sta...
Optimal blind quantum computation.
Mantri, Atul; Pérez-Delgado, Carlos A; Fitzsimons, Joseph F
2013-12-06
Blind quantum computation allows a client with limited quantum capabilities to interact with a remote quantum computer to perform an arbitrary quantum computation, while keeping the description of that computation hidden from the remote quantum computer. While a number of protocols have been proposed in recent years, little is currently understood about the resources necessary to accomplish the task. Here, we present general techniques for upper and lower bounding the quantum communication necessary to perform blind quantum computation, and use these techniques to establish concrete bounds for common choices of the client's quantum capabilities. Our results show that the universal blind quantum computation protocol of Broadbent, Fitzsimons, and Kashefi, comes within a factor of 8/3 of optimal when the client is restricted to preparing single qubits. However, we describe a generalization of this protocol which requires exponentially less quantum communication when the client has a more sophisticated device.
Photonic Quantum Information Processing
International Nuclear Information System (INIS)
Walther, P.
2012-01-01
The advantage of the photon's mobility makes optical quantum system ideally suited for delegated quantum computation. I will present results for the realization for a measurement-based quantum network in a client-server environment, where quantum information is securely communicated and computed. Related to measurement-based quantum computing I will discuss a recent experiment showing that quantum discord can be used as resource for the remote state preparation, which might shine new light on the requirements for quantum-enhanced information processing. Finally, I will briefly review recent photonic quantum simulation experiments of four frustrated Heisenberg-interactions spins and present an outlook of feasible simulation experiments with more complex interactions or random walk structures. As outlook I will discuss the current status of new quantum technology for improving the scalability of photonic quantum systems by using superconducting single-photon detectors and tailored light-matter interactions. (author)
Energy Technology Data Exchange (ETDEWEB)
Hughes, Richard John; Thrasher, James Thomas; Nordholt, Jane Elizabeth
2016-11-29
Innovations for quantum key management harness quantum communications to form a cryptography system within a public key infrastructure framework. In example implementations, the quantum key management innovations combine quantum key distribution and a quantum identification protocol with a Merkle signature scheme (using Winternitz one-time digital signatures or other one-time digital signatures, and Merkle hash trees) to constitute a cryptography system. More generally, the quantum key management innovations combine quantum key distribution and a quantum identification protocol with a hash-based signature scheme. This provides a secure way to identify, authenticate, verify, and exchange secret cryptographic keys. Features of the quantum key management innovations further include secure enrollment of users with a registration authority, as well as credential checking and revocation with a certificate authority, where the registration authority and/or certificate authority can be part of the same system as a trusted authority for quantum key distribution.
Quantum-Enhanced Reinforcement Learning for Finite-Episode Games with Discrete State Spaces
Directory of Open Access Journals (Sweden)
Florian Neukart
2018-02-01
Full Text Available Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems [1], have been subject to multiple analyses in research, with the aim of characterizing the technology's usefulness for optimization and sampling tasks [2–16]. Here, we present a way to partially embed both Monte Carlo policy iteration for finding an optimal policy on random observations, as well as how to embed n sub-optimal state-value functions for approximating an improved state-value function given a policy for finite horizon games with discrete state spaces on a D-Wave 2000Q quantum processing unit (QPU. We explain how both problems can be expressed as a quadratic unconstrained binary optimization (QUBO problem, and show that quantum-enhanced Monte Carlo policy evaluation allows for finding equivalent or better state-value functions for a given policy with the same number episodes compared to a purely classical Monte Carlo algorithm. Additionally, we describe a quantum-classical policy learning algorithm. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical policy evaluation algorithm.
Quantum-enhanced reinforcement learning for finite-episode games with discrete state spaces
Neukart, Florian; Von Dollen, David; Seidel, Christian; Compostella, Gabriele
2017-12-01
Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems, have been subject to multiple analyses in research, with the aim of characterizing the technology's usefulness for optimization and sampling tasks. Here, we present a way to partially embed both Monte Carlo policy iteration for finding an optimal policy on random observations, as well as how to embed n sub-optimal state-value functions for approximating an improved state-value function given a policy for finite horizon games with discrete state spaces on a D-Wave 2000Q quantum processing unit (QPU). We explain how both problems can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that quantum-enhanced Monte Carlo policy evaluation allows for finding equivalent or better state-value functions for a given policy with the same number episodes compared to a purely classical Monte Carlo algorithm. Additionally, we describe a quantum-classical policy learning algorithm. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical policy evaluation algorithm.
Directory of Open Access Journals (Sweden)
Vukotić Veselin
2011-01-01
Full Text Available The globalization is breaking-down the idea of national state, which was the base for the development of economic theory which is dominant today. Global economic crisis puts emphasis on limited possibilities of national governments in solving economic problems and general problems of society. Does it also mean that globalization and global economic crisis points out the need to think about new economic theory and new understanding of economics? In this paper I will argue that globalization reveals the need to change dominant economic paradigm - from traditional economic theory (mainstream with macroeconomic stability as the goal of economic policy, to the “quantum economics“, which is based on “economic quantum” and immanent to the increase of wealth (material and non-material of every individual in society and promoting set of values immanent to the wealth increase as the goal of economic policy. Practically the question is how we can use global market for our development!
Quantum-inspired teleportation
International Nuclear Information System (INIS)
Zak, Michail
2009-01-01
Based upon quantum-inspired entanglement in quantum-classical hybrids, a simple algorithm for instantaneous transmissions of non-intentional messages (chosen at random) to remote distances is proposed. A special class of situations when such transmissions are useful is outlined. Application of such a quantum-inspired teleportation, i.e. instantaneous transmission of conditional information on remote distances for security of communications is discussed. Similarities and differences between quantum systems and quantum-classical hybrids are emphasized.
Broadband Quantum Cryptography
Rogers, Daniel
2010-01-01
Quantum cryptography is a rapidly developing field that draws from a number of disciplines, from quantum optics to information theory to electrical engineering. By combining some fundamental quantum mechanical principles of single photons with various aspects of information theory, quantum cryptography represents a fundamental shift in the basis for security from numerical complexity to the fundamental physical nature of the communications channel. As such, it promises the holy grail of data security: theoretically unbreakable encryption. Of course, implementing quantum cryptography in real br
Ficek, Zbigniew
2016-01-01
The textbook introduces students to the main ideas of quantum physics and the basic mathematical methods and techniques used in the fields of advanced quantum physics, atomic physics, laser physics, nanotechnology, quantum chemistry, and theoretical mathematics. The textbook explains how microscopic objects (particles) behave in unusual ways, giving rise to what's called quantum effects. It contains a wide range of tutorial problems from simple confidence-builders to fairly challenging exercises that provide adequate understanding of the basic concepts of quantum physics.
Quantum information technology
Timothy P Spiller
2003-01-01
A new quantum information technology (QIT) could emerge in the future, based on current research in the fields of quantum information processing and communication1–3 (QIPC). In contrast to conventional IT, where quantum mechanics plays a support role in improving the building blocks, fundamental quantum phenomena play a central role in QIPC — information is stored, processed, and communicated according to the laws of quantum physics. This additional freedom could enable future QIT to perform ...
DEFF Research Database (Denmark)
Jørgensen, Jacob Lykkebo; Gagliardi, Alessio; Pecchia, Alessandro
2014-01-01
Destructive quantum interference in single molecule electronics is an intriguing phenomenon; however, distinguishing quantum interference effects from generically low transmission is not trivial. In this paper, we discuss how quantum interference effects in the transmission lead to either low...... suppressed when quantum interference effects dominate. That is, we expand the understanding of propensity rules in inelastic electron tunneling spectroscopy to molecules with destructive quantum interference....
Initial-State Graviton Radiation in Quantum Black Hole Production
AUTHOR|(CDS)2262067
2017-01-01
Monte Carlo simulation of quantum black hole production in the ATLAS experiment that allows for graviton radiation in the initial state is discussed and studied. It is concluded that, using trapped surface calculations and graviton emission, a black hole signal would be significant for Planck scales up to 4.5 TeV given a proton-proton luminosity of 37 fb$^{-1}$ in the 13 TeV LHC configuration.
Simulation of transport equations with Monte Carlo
International Nuclear Information System (INIS)
Matthes, W.
1975-09-01
The main purpose of the report is to explain the relation between the transport equation and the Monte Carlo game used for its solution. The introduction of artificial particles carrying a weight provides one with high flexibility in constructing many different games for the solution of the same equation. This flexibility opens a way to construct a Monte Carlo game for the solution of the adjoint transport equation. Emphasis is laid mostly on giving a clear understanding of what to do and not on the details of how to do a specific game
Self-learning Monte Carlo (dynamical biasing)
International Nuclear Information System (INIS)
Matthes, W.
1981-01-01
In many applications the histories of a normal Monte Carlo game rarely reach the target region. An approximate knowledge of the importance (with respect to the target) may be used to guide the particles more frequently into the target region. A Monte Carlo method is presented in which each history contributes to update the importance field such that eventually most target histories are sampled. It is a self-learning method in the sense that the procedure itself: (a) learns which histories are important (reach the target) and increases their probability; (b) reduces the probabilities of unimportant histories; (c) concentrates gradually on the more important target histories. (U.K.)
Monte Carlo electron/photon transport
International Nuclear Information System (INIS)
Mack, J.M.; Morel, J.E.; Hughes, H.G.
1985-01-01
A review of nonplasma coupled electron/photon transport using Monte Carlo method is presented. Remarks are mainly restricted to linerarized formalisms at electron energies from 1 keV to 1000 MeV. Applications involving pulse-height estimation, transport in external magnetic fields, and optical Cerenkov production are discussed to underscore the importance of this branch of computational physics. Advances in electron multigroup cross-section generation is reported, and its impact on future code development assessed. Progress toward the transformation of MCNP into a generalized neutral/charged-particle Monte Carlo code is described. 48 refs
A keff calculation method by Monte Carlo
International Nuclear Information System (INIS)
Shen, H; Wang, K.
2008-01-01
The effective multiplication factor (k eff ) is defined as the ratio between the number of neutrons in successive generations, which definition is adopted by most Monte Carlo codes (e.g. MCNP). Also, it can be thought of as the ratio of the generation rate of neutrons by the sum of the leakage rate and the absorption rate, which should exclude the effect of the neutron reaction such as (n, 2n) and (n, 3n). This article discusses the Monte Carlo method for k eff calculation based on the second definition. A new code has been developed and the results are presented. (author)
Monte Carlo Treatment Planning for Advanced Radiotherapy
DEFF Research Database (Denmark)
Cronholm, Rickard
This Ph.d. project describes the development of a workflow for Monte Carlo Treatment Planning for clinical radiotherapy plans. The workflow may be utilized to perform an independent dose verification of treatment plans. Modern radiotherapy treatment delivery is often conducted by dynamically...... modulating the intensity of the field during the irradiation. The workflow described has the potential to fully model the dynamic delivery, including gantry rotation during irradiation, of modern radiotherapy. Three corner stones of Monte Carlo Treatment Planning are identified: Building, commissioning...
Monte Carlo dose distributions for radiosurgery
International Nuclear Information System (INIS)
Perucha, M.; Leal, A.; Rincon, M.; Carrasco, E.
2001-01-01
The precision of Radiosurgery Treatment planning systems is limited by the approximations of their algorithms and by their dosimetrical input data. This fact is especially important in small fields. However, the Monte Carlo methods is an accurate alternative as it considers every aspect of particle transport. In this work an acoustic neurinoma is studied by comparing the dose distribution of both a planning system and Monte Carlo. Relative shifts have been measured and furthermore, Dose-Volume Histograms have been calculated for target and adjacent organs at risk. (orig.)
Monte Carlo applications to radiation shielding problems
International Nuclear Information System (INIS)
Subbaiah, K.V.
2009-01-01
Monte Carlo methods are a class of computational algorithms that rely on repeated random sampling of physical and mathematical systems to compute their results. However, basic concepts of MC are both simple and straightforward and can be learned by using a personal computer. Uses of Monte Carlo methods require large amounts of random numbers, and it was their use that spurred the development of pseudorandom number generators, which were far quicker to use than the tables of random numbers which had been previously used for statistical sampling. In Monte Carlo simulation of radiation transport, the history (track) of a particle is viewed as a random sequence of free flights that end with an interaction event where the particle changes its direction of movement, loses energy and, occasionally, produces secondary particles. The Monte Carlo simulation of a given experimental arrangement (e.g., an electron beam, coming from an accelerator and impinging on a water phantom) consists of the numerical generation of random histories. To simulate these histories we need an interaction model, i.e., a set of differential cross sections (DCS) for the relevant interaction mechanisms. The DCSs determine the probability distribution functions (pdf) of the random variables that characterize a track; 1) free path between successive interaction events, 2) type of interaction taking place and 3) energy loss and angular deflection in a particular event (and initial state of emitted secondary particles, if any). Once these pdfs are known, random histories can be generated by using appropriate sampling methods. If the number of generated histories is large enough, quantitative information on the transport process may be obtained by simply averaging over the simulated histories. The Monte Carlo method yields the same information as the solution of the Boltzmann transport equation, with the same interaction model, but is easier to implement. In particular, the simulation of radiation
A Blueprint for Demonstrating Quantum Supremacy with Superconducting Qubits
Kechedzhi, Kostyantyn
2018-01-01
Long coherence times and high fidelity control recently achieved in scalable superconducting circuits paved the way for the growing number of experimental studies of many-qubit quantum coherent phenomena in these devices. Albeit full implementation of quantum error correction and fault tolerant quantum computation remains a challenge the near term pre-error correction devices could allow new fundamental experiments despite inevitable accumulation of errors. One such open question foundational for quantum computing is achieving the so called quantum supremacy, an experimental demonstration of a computational task that takes polynomial time on the quantum computer whereas the best classical algorithm would require exponential time and/or resources. It is possible to formulate such a task for a quantum computer consisting of less than a 100 qubits. The computational task we consider is to provide approximate samples from a non-trivial quantum distribution. This is a generalization for the case of superconducting circuits of ideas behind boson sampling protocol for quantum optics introduced by Arkhipov and Aaronson. In this presentation we discuss a proof-of-principle demonstration of such a sampling task on a 9-qubit chain of superconducting gmon qubits developed by Google. We discuss theoretical analysis of the driven evolution of the device resulting in output approximating samples from a uniform distribution in the Hilbert space, a quantum chaotic state. We analyze quantum chaotic characteristics of the output of the circuit and the time required to generate a sufficiently complex quantum distribution. We demonstrate that the classical simulation of the sampling output requires exponential resources by connecting the task of calculating the output amplitudes to the sign problem of the Quantum Monte Carlo method. We also discuss the detailed theoretical modeling required to achieve high fidelity control and calibration of the multi-qubit unitary evolution in the
Fast sequential Monte Carlo methods for counting and optimization
Rubinstein, Reuven Y; Vaisman, Radislav
2013-01-01
A comprehensive account of the theory and application of Monte Carlo methods Based on years of research in efficient Monte Carlo methods for estimation of rare-event probabilities, counting problems, and combinatorial optimization, Fast Sequential Monte Carlo Methods for Counting and Optimization is a complete illustration of fast sequential Monte Carlo techniques. The book provides an accessible overview of current work in the field of Monte Carlo methods, specifically sequential Monte Carlo techniques, for solving abstract counting and optimization problems. Written by authorities in the
Search for New Quantum Algorithms
National Research Council Canada - National Science Library
Lomonaco, Samuel J; Kauffman, Louis H
2006-01-01
.... Additionally, methods and techniques of quantum topology have been used to obtain new results in quantum computing including discovery of a relationship between quantum entanglement and topological linking...
Quantum Loop Topography for Machine Learning
Zhang, Yi; Kim, Eun-Ah
2017-05-01
Despite rapidly growing interest in harnessing machine learning in the study of quantum many-body systems, training neural networks to identify quantum phases is a nontrivial challenge. The key challenge is in efficiently extracting essential information from the many-body Hamiltonian or wave function and turning the information into an image that can be fed into a neural network. When targeting topological phases, this task becomes particularly challenging as topological phases are defined in terms of nonlocal properties. Here, we introduce quantum loop topography (QLT): a procedure of constructing a multidimensional image from the "sample" Hamiltonian or wave function by evaluating two-point operators that form loops at independent Monte Carlo steps. The loop configuration is guided by the characteristic response for defining the phase, which is Hall conductivity for the cases at hand. Feeding QLT to a fully connected neural network with a single hidden layer, we demonstrate that the architecture can be effectively trained to distinguish the Chern insulator and the fractional Chern insulator from trivial insulators with high fidelity. In addition to establishing the first case of obtaining a phase diagram with a topological quantum phase transition with machine learning, the perspective of bridging traditional condensed matter theory with machine learning will be broadly valuable.
Introduction to quantum information science
Hayashi, Masahito; Kawachi, Akinori; Kimura, Gen; Ogawa, Tomohiro
2015-01-01
This book presents the basics of quantum information, e.g., foundation of quantum theory, quantum algorithms, quantum entanglement, quantum entropies, quantum coding, quantum error correction and quantum cryptography. The required knowledge is only elementary calculus and linear algebra. This way the book can be understood by undergraduate students. In order to study quantum information, one usually has to study the foundation of quantum theory. This book describes it from more an operational viewpoint which is suitable for quantum information while traditional textbooks of quantum theory lack this viewpoint. The current book bases on Shor's algorithm, Grover's algorithm, Deutsch-Jozsa's algorithm as basic algorithms. To treat several topics in quantum information, this book covers several kinds of information quantities in quantum systems including von Neumann entropy. The limits of several kinds of quantum information processing are given. As important quantum protocols,this book contains quantum teleport...
Use of Monte Carlo Methods in brachytherapy; Uso del metodo de Monte Carlo en braquiterapia
Energy Technology Data Exchange (ETDEWEB)
Granero Cabanero, D.
2015-07-01
The Monte Carlo method has become a fundamental tool for brachytherapy dosimetry mainly because no difficulties associated with experimental dosimetry. In brachytherapy the main handicap of experimental dosimetry is the high dose gradient near the present sources making small uncertainties in the positioning of the detectors lead to large uncertainties in the dose. This presentation will review mainly the procedure for calculating dose distributions around a fountain using the Monte Carlo method showing the difficulties inherent in these calculations. In addition we will briefly review other applications of the method of Monte Carlo in brachytherapy dosimetry, as its use in advanced calculation algorithms, calculating barriers or obtaining dose applicators around. (Author)
Specialized Monte Carlo codes versus general-purpose Monte Carlo codes
International Nuclear Information System (INIS)
Moskvin, Vadim; DesRosiers, Colleen; Papiez, Lech; Lu, Xiaoyi
2002-01-01
The possibilities of Monte Carlo modeling for dose calculations and optimization treatment are quite limited in radiation oncology applications. The main reason is that the Monte Carlo technique for dose calculations is time consuming while treatment planning may require hundreds of possible cases of dose simulations to be evaluated for dose optimization. The second reason is that general-purpose codes widely used in practice, require an experienced user to customize them for calculations. This paper discusses the concept of Monte Carlo code design that can avoid the main problems that are preventing wide spread use of this simulation technique in medical physics. (authors)
On the use of stochastic approximation Monte Carlo for Monte Carlo integration
Liang, Faming
2009-03-01
The stochastic approximation Monte Carlo (SAMC) algorithm has recently been proposed as a dynamic optimization algorithm in the literature. In this paper, we show in theory that the samples generated by SAMC can be used for Monte Carlo integration via a dynamically weighted estimator by calling some results from the literature of nonhomogeneous Markov chains. Our numerical results indicate that SAMC can yield significant savings over conventional Monte Carlo algorithms, such as the Metropolis-Hastings algorithm, for the problems for which the energy landscape is rugged. © 2008 Elsevier B.V. All rights reserved.
On quantum operations as quantum states
International Nuclear Information System (INIS)
Arrighi, Pablo; Patricot, Christophe
2004-01-01
We formalize Jamiolkowski's correspondence between quantum states and quantum operations isometrically, and harness its consequences. This correspondence was already implicit in Choi's proof of the operator sum representation of Completely Positive-preserving linear maps; we go further and show that all of the important theorems concerning quantum operations can be derived directly from those concerning quantum states. As we do so the discussion first provides an elegant and original review of the main features of quantum operations. Next (in the second half of the paper) we find more results stemming from our formulation of the correspondence. Thus, we provide a factorizability condition for quantum operations, and give two novel Schmidt-type decompositions of bipartite pure states. By translating the composition law of quantum operations, we define a group structure upon the set of totally entangled states. The question whether the correspondence is merely mathematical or can be given a physical interpretation is addressed throughout the text: we provide formulae which suggest quantum states inherently define a quantum operation between two of their subsystems, and which turn out to have applications in quantum cryptography
Quantum Entanglement and the Topological Order of Fractional Hall States
Rezayi, Edward
2015-03-01
Fractional quantum Hall states or, more generally, topological phases of matter defy Landau classification based on order parameter and broken symmetry. Instead they have been characterized by their topological order. Quantum information concepts, such as quantum entanglement, appear to provide the most efficient method of detecting topological order solely from the knowledge of the ground state wave function. This talk will focus on real-space bi-partitioning of quantum Hall states and will present both exact diagonalization and quantum Monte Carlo studies of topological entanglement entropy in various geometries. Results on the torus for non-contractible cuts are quite rich and, through the use of minimum entropy states, yield the modular S-matrix and hence uniquely determine the topological order, as shown in recent literature. Concrete examples of minimum entropy states from known quantum Hall wave functions and their corresponding quantum numbers, used in exact diagonalizations, will be given. In collaboration with Clare Abreu and Raul Herrera. Supported by DOE Grant DE-SC0002140.
Camjayi, Alberto; Arrachea, Liliana
2014-01-22
We study the transport behavior induced by a small bias voltage through a quantum dot connected to one-channel finite-size wires. We describe the quantum dot using the Hubbard-Anderson impurity model and we obtain solutions by means of a quantum Monte Carlo method. We investigate the effect of a magnetic field applied at the quantum dot in the Kondo regime. We identify mesoscopic oscillations in the conductance, which are introduced by the magnetic field. This behavior is analogous to that observed as a function of the temperature.
Expected number of quantum channels in quantum networks
Chen, Xi; Wang, He-Ming; Ji, Dan-Tong; Mu, Liang-Zhu; Fan, Heng
2015-07-01
Quantum communication between nodes in quantum networks plays an important role in quantum information processing. Here, we proposed the use of the expected number of quantum channels as a measure of the efficiency of quantum communication for quantum networks. This measure quantified the amount of quantum information that can be teleported between nodes in a quantum network, which differs from classical case in that the quantum channels will be consumed if teleportation is performed. We further demonstrated that the expected number of quantum channels represents local correlations depicted by effective circles. Significantly, capacity of quantum communication of quantum networks quantified by ENQC is independent of distance for the communicating nodes, if the effective circles of communication nodes are not overlapped. The expected number of quantum channels can be enhanced through transformations of the lattice configurations of quantum networks via entanglement swapping. Our results can shed lights on the study of quantum communication in quantum networks.
Nesvizhevsky, Valery
2015-01-01
This unique book demonstrates the undivided unity and infinite diversity of quantum mechanics using a single phenomenon: quantum bounces of ultra-cold particles. Various examples of such "quantum bounces" are: gravitational quantum states of ultra-cold neutrons (the first observed quantum states of matter in a gravitational field), the neutron whispering gallery (an observed matter-wave analog of the whispering gallery effect well known in acoustics and for electromagnetic waves), and gravitational and whispering gallery states for anti-matter atoms that remain to be observed. These quantum states are an invaluable tool in the search for additional fundamental short-range forces, for exploring the gravitational interaction and quantum effects of gravity, for probing physics beyond the standard model, and for furthering studies into the foundations of quantum mechanics, quantum optics, and surface science.
International Nuclear Information System (INIS)
Hund, F.
1980-01-01
History of quantum theory from quantum representations (1900) to the formation of quantum mechanics is systematically stated in the monograph. A special attention is paid to the development of ideas of quantum physics, given are schemes of this development. Quantum theory is abstractly presented as the teaching about a role, which value h characterizing elementary quantum of action, plays in the nature: in statistics - as a unit for calculating the number of possible states; in corpuscular-wave dualism for light - as a value determining the interaction of light and substance and as a component of atom dynamics; in corpuscular-wave dualism for substance. Accordingly, history of the quantum theory development is considered in the following sequence: h discovery; history of quantum statistics, history of light quanta and initial atom dynamics; crysis of this dynamics and its settlement; substance waves and in conclusion - the completion of quantum mechanics including applications and its further development
Monte Carlo method in neutron activation analysis
International Nuclear Information System (INIS)
Majerle, M.; Krasa, A.; Svoboda, O.; Wagner, V.; Adam, J.; Peetermans, S.; Slama, O.; Stegajlov, V.I.; Tsupko-Sitnikov, V.M.
2009-01-01
Neutron activation detectors are a useful technique for the neutron flux measurements in spallation experiments. The study of the usefulness and the accuracy of this method at similar experiments was performed with the help of Monte Carlo codes MCNPX and FLUKA
Biases in Monte Carlo eigenvalue calculations
Energy Technology Data Exchange (ETDEWEB)
Gelbard, E.M.
1992-12-01
The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the ``fixed-source`` case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated (``replicated``) over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here.