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Sample records for hamiltonian coupled cluster

  1. Quantum optics meets quantum many-body theory: coupled cluster studies of the Rabi Hamiltonian

    International Nuclear Information System (INIS)

    Davidson, N.J.; Quick, R.M.; Bishop, R.F.; Van der Walt, D.M.

    1998-01-01

    The Rabi Hamiltonian, which describes the interaction of a single mode of electromagnetic radiation with a two level system, is one of the fundamental models of quantum optics. It is also of wider interest as it provides a generic model for the interaction of bosons and fermions. To allow for a systematic analysis of the strong-coupling behaviour, we have applied the coupled cluster method (CCM) to the Rabi Hamiltonian to calculate its spectrum. We find strong evidence for the existence of a somewhat subtle quantum phase transition. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

  2. Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Wahlen-Strothman, J. M. [Rice Univ., Houston, TX (United States); Henderson, T. H. [Rice Univ., Houston, TX (United States); Hermes, M. R. [Rice Univ., Houston, TX (United States); Degroote, M. [Rice Univ., Houston, TX (United States); Qiu, Y. [Rice Univ., Houston, TX (United States); Zhao, J. [Rice Univ., Houston, TX (United States); Dukelsky, J. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Scuseria, G. E. [Rice Univ., Houston, TX (United States)

    2018-01-03

    Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.

  3. Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

    Science.gov (United States)

    Hermes, Matthew R.; Dukelsky, Jorge; Scuseria, Gustavo E.

    2017-06-01

    The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic (or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 (2017), 10.1063/1.4974989]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.

  4. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, K., E-mail: karol.kowalski@pnnl.gov; Bhaskaran-Nair, K.; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States)

    2014-09-07

    In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

  5. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Bhaskaran-Nair, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA

    2014-09-07

    In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N - 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N - 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. Finally, as a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

  6. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

    International Nuclear Information System (INIS)

    Kowalski, K.; Bhaskaran-Nair, K.; Shelton, W. A.

    2014-01-01

    In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function

  7. Polynomial Similarity Transformation Theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Degroote, M. [Rice Univ., Houston, TX (United States); Henderson, T. M. [Rice Univ., Houston, TX (United States); Zhao, J. [Rice Univ., Houston, TX (United States); Dukelsky, J. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Scuseria, G. E. [Rice Univ., Houston, TX (United States)

    2018-01-03

    We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wavefunction. In between, we interpolate using a single parameter. The e ective Hamiltonian is non-hermitian and this Polynomial Similarity Transformation Theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction stengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.

  8. Prediction of the transition energies of atomic No and Lr by the intermediate Hamiltonian coupled cluster method

    International Nuclear Information System (INIS)

    Borschevsky, A.; Eliav, E.; Kaldor, U.; Vilkas, M.J.; Ishikawa, Y.

    2007-01-01

    Complete text of publication follows: Measurements of the spectroscopic properties of the superheavy elements present a serious challenge to the experimentalist. Their short lifetimes and the low quantities of their production necessitate reliable prediction of transition energies to avoid the need for broad wavelength scans and to assist in identifying the lines. Thus, reliable high-accuracy calculations are necessary prior and parallel to experimental research. Nobelium and Lawrencium are at present the two most likely candidates for spectroscopic measurements, with the first experiments planned at GSI, Darmstadt. The intermediate Hamiltonian (IH) coupled cluster method is applied to the ionization potentials, electron affinities, and excitation energies of atomic nobelium and lawrencium. Large basis sets are used (37s31p26d21f16g11h6i). All levels of a particular atom are obtained simultaneously by diagonalizing the IH matrix. The matrix elements correspond to all excitations from correlated occupied orbitals to virtual orbitals in a large P space, and are 'dressed' by folding in excitations to higher virtual orbitals (Q space) at the coupled cluster singles-and-doubles level. Lamb-shift corrections are included. The same approach was applied to the lighter homologues of Lr and No, lutetium and ytterbium, for which many transition energies are experimentally known, in order to assess the accuracy of the calculation. The average absolute error of 20 excitation energies of Lu is 423 cm -1 , and the error limits for Lr are therefore put at 700 cm -1 . Predicted Lr excitations with large transition moments in the prime range for the planned experiment, 20,000-30,000 cm -1 , are 7p → 8s at 20,100 cm -1 and 7p →p 7d at 28,100 cm -1 . In case of Yb, the calculated ionization potential was within 20 cm -1 of the experiment, and the average error of the 20 lowest calculated excitations was about 300 cm -1 . Hence, the error limits of nobelium are set to 800 cm -1

  9. Betatron coupling: Merging Hamiltonian and matrix approaches

    Directory of Open Access Journals (Sweden)

    R. Calaga

    2005-03-01

    Full Text Available Betatron coupling is usually analyzed using either matrix formalism or Hamiltonian perturbation theory. The latter is less exact but provides a better physical insight. In this paper direct relations are derived between the two formalisms. This makes it possible to interpret the matrix approach in terms of resonances, as well as use results of both formalisms indistinctly. An approach to measure the complete coupling matrix and its determinant from turn-by-turn data is presented. Simulations using methodical accelerator design MAD-X, an accelerator design and tracking program, were performed to validate the relations and understand the scope of their application to real accelerators such as the Relativistic Heavy Ion Collider.

  10. Cluster expansion for ground states of local Hamiltonians

    Directory of Open Access Journals (Sweden)

    Alvise Bastianello

    2016-08-01

    Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

  11. Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

    Science.gov (United States)

    Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

    2018-02-01

    The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two

  12. Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

    Science.gov (United States)

    Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

    2018-02-07

    The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two

  13. Effective Hamiltonian and low-lying eigenenergy clustering patterns of four-sublattice antiferromagnets

    DEFF Research Database (Denmark)

    Zhang, N.G.; Henley, C.L.; Rischel, C.

    2002-01-01

    We study the low-lying eigenenergy clustering patterns of quantum antiferromagnets with p sublattices (in particular p = 4). We treat each sublattice as a large spin, and using second-order degenerate perturbation theory, we derive the effective (biquadratic) Hamiltonian coupling the p large spins....... In order to compare with exact diagonalizations, the Hamiltonian is explicitly written for a finite-size lattice, and it contains information on energies of excited states as well as the ground state. The result is applied to the face-centered-cubic Type-I antiferromagnet of spin 1/2, including second...

  14. Measure synchronization in a coupled Hamiltonian associated with ...

    African Journals Online (AJOL)

    We report here, the existence of measure synchronization (MS) in a coupled Hamiltonian system associated with the motion of particles in a periodic potential of the pendulum type. We show that the oscillators can assume chaotic MS stares vis quasiperiodic measure desynchrononized state. In the chaotic MS state, the ...

  15. The Lagrangians and Hamiltonians of damped coupled vibrations

    International Nuclear Information System (INIS)

    Ding Guangtao; Gan Huilan; Zheng Xianfeng; Cui Zhifeng

    2012-01-01

    In this paper, the analytical mechanization of two kinds of damped coupled vibrations is studied. First, by use of coordinate transformations the equations of motion are transformed into the self-ad- joint form. Secondly, the Lagrangians are obtained according to Engels method. Finally the Lagrangians and Hamiltonians of the original equations are deduced by using the inverse transformation. (authors)

  16. Projected coupled cluster theory.

    Science.gov (United States)

    Qiu, Yiheng; Henderson, Thomas M; Zhao, Jinmo; Scuseria, Gustavo E

    2017-08-14

    Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially break certain symmetries. On the other hand, projected Hartree-Fock theory captures the essential physics of many kinds of strong correlations via symmetry breaking and restoration. In this work, we combine and try to retain the merits of these two methods by applying symmetry projection to broken symmetry coupled cluster wave functions. The non-orthogonal nature of states resulting from the application of symmetry projection operators furnishes particle-hole excitations to all orders, thus creating an obstacle for the exact evaluation of overlaps. Here we provide a solution via a disentanglement framework theory that can be approximated rigorously and systematically. Results of projected coupled cluster theory are presented for molecules and the Hubbard model, showing that spin projection significantly improves unrestricted coupled cluster theory while restoring good quantum numbers. The energy of projected coupled cluster theory reduces to the unprojected one in the thermodynamic limit, albeit at a much slower rate than projected Hartree-Fock.

  17. Hamiltonian structure of the integrable coupling of the Jaulent-Miodek hierarchy

    International Nuclear Information System (INIS)

    Zhang, Yufeng; Fan, Engui

    2006-01-01

    A scheme for deducing Hamiltonian structures of the higher-dimensional hierarchies of evolution equations is presented which is devoting to obtaining the Hamiltonian structures of integrable coupling of the Jaulent-Miodek hierarchy

  18. A real nonlinear integrable couplings of continuous soliton hierarchy and its Hamiltonian structure

    International Nuclear Information System (INIS)

    Yu Fajun

    2011-01-01

    Some integrable coupling systems of existing papers are linear integrable couplings. In the Letter, beginning with Lax pairs from special non-semisimple matrix Lie algebras, we establish a scheme for constructing real nonlinear integrable couplings of continuous soliton hierarchy. A direct application to the AKNS spectral problem leads to a novel nonlinear integrable couplings, then we consider the Hamiltonian structures of nonlinear integrable couplings of AKNS hierarchy with the component-trace identity. - Highlights: → We establish a scheme to construct real nonlinear integrable couplings. → We obtain a novel nonlinear integrable couplings of AKNS hierarchy. → Hamiltonian structure of nonlinear integrable couplings AKNS hierarchy is presented.

  19. Integrable couplings of the multi-component Dirac hierarchy and its Hamiltonian structure

    International Nuclear Information System (INIS)

    Li Zhu; Dong Huanhe

    2008-01-01

    Integrable couplings of the multi-component Dirac hierarchy is obtained by use of the vector loop algebra G ∼ M , then the Hamiltonian structure of the above system is given by the quadratic-form identity

  20. Equation-of-motion coupled cluster perturbation theory revisited

    DEFF Research Database (Denmark)

    Eriksen, Janus Juul; Jørgensen, Poul; Olsen, Jeppe

    2014-01-01

    The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally con- verges towards the full configuration interaction energy limit. The series is based on a Møller-Ples......-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby rem- edying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4873138]...

  1. Extending the reach of strong-coupling: an iterative technique for Hamiltonian lattice models

    International Nuclear Information System (INIS)

    Alberty, J.; Greensite, J.; Patkos, A.

    1983-12-01

    The authors propose an iterative method for doing lattice strong-coupling-like calculations in a range of medium to weak couplings. The method is a modified Lanczos scheme, with greatly improved convergence properties. The technique is tested on the Mathieu equation and on a Hamiltonian finite-chain XY model, with excellent results. (Auth.)

  2. Transient chaos in a globally coupled system of nearly conservative Hamiltonian Duffing oscillators

    International Nuclear Information System (INIS)

    Sabarathinam, S.; Thamilmaran, K.

    2015-01-01

    Highlights: •We have examined transient chaos in globally coupled oscillators. •We analyze transient chaos using new techniques. •We give experimental confirmation of transient chaos. -- Abstract: In this work, transient chaos in a ring and globally coupled system of nearly conservative Hamiltonian Duffing oscillators is reported. The networks are formed by coupling of three, four and six Duffing oscillators. The nearly conservative Hamiltonian nature of the coupled system is proved by stability analysis. The transient phenomenon is confirmed through various numerical investigations such as recurrence analysis, 0–1 test and Finite Time Lyapunov Exponents. Further, the effect of damping and the average transient lifetime of three, four and six coupled schemes for randomly generated initial conditions have been analyzed. The experimental confirmation of transient chaos in an illustrative system of three ringly coupled Duffing oscillators is also presented

  3. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

    International Nuclear Information System (INIS)

    Tecmer, Paweł; Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan

    2014-01-01

    We present a study of the electronic structure of the [UO 2 ] + , [UO 2 ] 2 + , [UO 2 ] 3 + , NUO, [NUO] + , [NUO] 2 + , [NUN] − , NUN, and [NUN] + molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)

  4. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

    Science.gov (United States)

    Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

    2014-07-01

    We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

  5. New Integrable Couplings of Generalized Kaup-Newell Hierarchy and Its Hamiltonian Structures

    International Nuclear Information System (INIS)

    Xia Tiecheng; Zhang Gailian; Fan Engui

    2011-01-01

    A new isospectral problem is firstly presented, then we derive integrable system of soliton hierarchy. Also we obtain new integrable couplings of the generalized Kaup-Newell soliton equations hierarchy and its Hamiltonian structures by using Tu scheme and the quadratic-form identity. The method can be generalized to other soliton hierarchy. (general)

  6. Coupled Higgs field equation and Hamiltonian amplitude equation ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 79; Issue 1. Coupled Higgs field equation and ... School of Mathematics and Computer Applications, Thapar University, Patiala 147 004, India; Department of Mathematics, Jaypee University of Information Technology, Waknaghat, Distt. Solan 173 234, India ...

  7. New block matrix spectral problem and Hamiltonian structure of the discrete integrable coupling system

    International Nuclear Information System (INIS)

    Yu Fajun

    2008-01-01

    In [W.X. Ma, J. Phys. A: Math. Theor. 40 (2007) 15055], Prof. Ma gave a beautiful result (a discrete variational identity). In this Letter, based on a discrete block matrix spectral problem, a new hierarchy of Lax integrable lattice equations with four potentials is derived. By using of the discrete variational identity, we obtain Hamiltonian structure of the discrete soliton equation hierarchy. Finally, an integrable coupling system of the soliton equation hierarchy and its Hamiltonian structure are obtained through the discrete variational identity

  8. New block matrix spectral problem and Hamiltonian structure of the discrete integrable coupling system

    Energy Technology Data Exchange (ETDEWEB)

    Yu Fajun [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)], E-mail: yufajun888@163.com

    2008-06-09

    In [W.X. Ma, J. Phys. A: Math. Theor. 40 (2007) 15055], Prof. Ma gave a beautiful result (a discrete variational identity). In this Letter, based on a discrete block matrix spectral problem, a new hierarchy of Lax integrable lattice equations with four potentials is derived. By using of the discrete variational identity, we obtain Hamiltonian structure of the discrete soliton equation hierarchy. Finally, an integrable coupling system of the soliton equation hierarchy and its Hamiltonian structure are obtained through the discrete variational identity.

  9. Small traveling clusters in attractive and repulsive Hamiltonian mean-field models.

    Science.gov (United States)

    Barré, Julien; Yamaguchi, Yoshiyuki Y

    2009-03-01

    Long-lasting small traveling clusters are studied in the Hamiltonian mean-field model by comparing between attractive and repulsive interactions. Nonlinear Landau damping theory predicts that a Gaussian momentum distribution on a spatially homogeneous background permits the existence of traveling clusters in the repulsive case, as in plasma systems, but not in the attractive case. Nevertheless, extending the analysis to a two-parameter family of momentum distributions of Fermi-Dirac type, we theoretically predict the existence of traveling clusters in the attractive case; these findings are confirmed by direct N -body numerical simulations. The parameter region with the traveling clusters is much reduced in the attractive case with respect to the repulsive case.

  10. Hamiltonian structures and integrability for a discrete coupled KdV-type equation hierarchy

    International Nuclear Information System (INIS)

    Zhao Haiqiong; Zhu Zuonong; Zhang Jingli

    2011-01-01

    Coupled Korteweg-de Vries (KdV) systems have many important physical applications. By considering a 4 × 4 spectral problem, we derive a discrete coupled KdV-type equation hierarchy. Our hierarchy includes the coupled Volterra system proposed by Lou et al. (e-print arXiv: 0711.0420) as the first member which is a discrete version of the coupled KdV equation. We also investigate the integrability in the Liouville sense and the multi-Hamiltonian structures for the obtained hierarchy. (authors)

  11. Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Myeong H., E-mail: myeong.lee@warwick.ac.uk; Troisi, Alessandro [Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL (United Kingdom)

    2016-06-07

    Vibronic coupling between the electronic and vibrational degrees of freedom has been reported to play an important role in charge and exciton transport in organic photovoltaic materials, molecular aggregates, and light-harvesting complexes. Explicitly accounting for effective vibrational modes rather than treating them as a thermal environment has been shown to be crucial to describe the effect of vibronic coupling. We present a methodology to study dissipative quantum dynamics of vibronically coupled systems based on a surrogate Hamiltonian approach, which is in principle not limited by Markov approximation or weak system-bath interaction, using a vibronic basis. We apply vibronic surrogate Hamiltonian method to a linear chain system and discuss how different types of relaxation process, intramolecular vibrational relaxation and intermolecular vibronic relaxation, influence population dynamics of dissipative vibronic systems.

  12. Synchronisation in coupled quantum Hamiltonian superconducting oscillator via a control potential

    International Nuclear Information System (INIS)

    Al-Khawaja, Sameer

    2009-01-01

    This paper presents chaos synchronisation in a SQUID device mutually coupled to a resonant LC classical circuit. Via the Hamiltonian of the coupled quantum-classical system and by means of a 'control potential' in the form of a double-well, measure synchronisation has been found to exist. A transition from quasi-periodic to chaotically synchronised orbits in the phase space has been observed, as the strength of coupling is increased between both oscillators. The system reaches a non-synchronised state if the choice of the control potential were to render both oscillators non-identical.

  13. An integrable coupling family of Merola-Ragnisco-Tu lattice systems, its Hamiltonian structure and related nonisospectral integrable lattice family

    Energy Technology Data Exchange (ETDEWEB)

    Xu Xixiang, E-mail: xu_xixiang@hotmail.co [College of Science, Shandong University of Science and Technology, Qingdao, 266510 (China)

    2010-01-04

    An integrable coupling family of Merola-Ragnisco-Tu lattice systems is derived from a four-by-four matrix spectral problem. The Hamiltonian structure of the resulting integrable coupling family is established by the discrete variational identity. Each lattice system in the resulting integrable coupling family is proved to be integrable discrete Hamiltonian system in Liouville sense. Ultimately, a nonisospectral integrable lattice family associated with the resulting integrable lattice family is constructed through discrete zero curvature representation.

  14. An integrable coupling family of Merola-Ragnisco-Tu lattice systems, its Hamiltonian structure and related nonisospectral integrable lattice family

    International Nuclear Information System (INIS)

    Xu Xixiang

    2010-01-01

    An integrable coupling family of Merola-Ragnisco-Tu lattice systems is derived from a four-by-four matrix spectral problem. The Hamiltonian structure of the resulting integrable coupling family is established by the discrete variational identity. Each lattice system in the resulting integrable coupling family is proved to be integrable discrete Hamiltonian system in Liouville sense. Ultimately, a nonisospectral integrable lattice family associated with the resulting integrable lattice family is constructed through discrete zero curvature representation.

  15. High-accuracy coupled cluster calculations of atomic properties

    Energy Technology Data Exchange (ETDEWEB)

    Borschevsky, A. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand); Yakobi, H.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)

    2015-01-22

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

  16. High-accuracy coupled cluster calculations of atomic properties

    International Nuclear Information System (INIS)

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-01

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm −1 , the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues

  17. Unbounded dynamics and compact invariant sets of one Hamiltonian system defined by the minimally coupled field

    Energy Technology Data Exchange (ETDEWEB)

    Starkov, Konstantin E., E-mail: kstarkov@ipn.mx

    2015-06-12

    In this paper we study some features of global dynamics for one Hamiltonian system arisen in cosmology which is formed by the minimally coupled field; this system was introduced by Maciejewski et al. in 2007. We establish that under some simple conditions imposed on parameters of this system all trajectories are unbounded in both of time directions. Further, we present other conditions for system parameters under which we localize the domain with unbounded dynamics; this domain is defined with help of bounds for values of the Hamiltonian level surface parameter. We describe the case when our system possesses periodic orbits which are found explicitly. In the rest of the cases we get some localization bounds for compact invariant sets. - Highlights: • Domain with unbounded dynamics is localized. • Equations for periodic orbits are given in one level set. • Localizations for compact invariant sets are got.

  18. Integrable couplings of relativistic Toda lattice systems in polynomial form and rational form, their hierarchies and bi-Hamiltonian structures

    Energy Technology Data Exchange (ETDEWEB)

    Xu Xixiang [College of Science, Shandong University of Science and Technology, Qingdao 266510 (China)], E-mail: xixiang_xu@yahoo.com.cn

    2009-10-02

    Integrable couplings of relativistic Toda lattice systems in polynomial form and rational form, and their hierarchies, are derived from a four-by-four discrete matrix eigenvalue problem. The bi-Hamiltonian structure for every integrable coupling in the two hierarchies obtained is established by means of the discrete variational identity. Ultimately, Liouvolle integrability of the obtained integrable couplings is demonstrated.

  19. Linked-cluster perturbation theory for closed and open-shell systems: derivation of effective π-electron hamiltonians

    International Nuclear Information System (INIS)

    Brandow, B.H.

    1977-01-01

    The Brueckner--Goldstone form of linked-cluster perturbation theory is derived, together with its open-shell analog, by an elementary time-independent approach. This serves to focus attention on the physical interpretation of the results. The open-shell expansion is used to provide a straightforward justification for the effective π-electron Hamiltonians of planar organic molecules

  20. BCS superconductivity for weakly coupled clusters

    International Nuclear Information System (INIS)

    Friedel, J.

    1992-01-01

    BCS superconductivity is expected to have fairly high critical temperatures when clusters of moderate sizes are weakly coupled to form a crystal. This remark extends to quasi zerodimensional cases, a remark initially made by Labbe for quasi one-dimensional ones and by Hirsch, Bok and Labbe for quasi twodimensional ones. Possible applications are envisaged for twodimensional clusters (fullerene) or threedimensional ones (metal clusters, Chevrel phases). Conditions for optimal applicability of the scheme are somewhat restricted. (orig.)

  1. Strong coupling expansion for scattering phases in hamiltonian lattice field theories. Pt. 1. The (d+1)-dimensional Ising model

    International Nuclear Information System (INIS)

    Dahmen, Bernd

    1994-01-01

    A systematic method to obtain strong coupling expansions for scattering quantities in hamiltonian lattice field theories is presented. I develop the conceptual ideas for the case of the hamiltonian field theory analogue of the Ising model, in d space and one time dimension. The main result is a convergent series representation for the scattering states and the transition matrix. To be explicit, the special cases of d=1 and d=3 spatial dimensions are discussed in detail. I compute the next-to-leading order approximation for the phase shifts. The application of the method to investigate low-energy scattering phenomena in lattice gauge theory and QCD is proposed. ((orig.))

  2. Two pairs of Lie algebras and the integrable couplings as well as the Hamiltonian structure of the Yang hierarchy

    International Nuclear Information System (INIS)

    Zhang Yufeng; Guo Fukui

    2007-01-01

    Two types of Lie algebras, which are the subalgebras of the Lie algebra A 2 , A 3 respectively, are presented. The resulting loop algebras are following. As their applications, two different integrable couplings of the Yang hierarchy are obtained, called them the double integrable couplings. The Hamiltonian structure of one of them is worked out by a proper linear isomorphic transformation and the quadratic-form identity

  3. Coupled Cluster Theory for Large Molecules

    DEFF Research Database (Denmark)

    Baudin, Pablo

    This thesis describes the development of local approximations to coupled cluster (CC) theory for large molecules. Two different methods are presented, the divide–expand–consolidate scheme (DEC), for the calculation of ground state energies, and a local framework denoted LoFEx, for the calculation...

  4. The polarizable embedding coupled cluster method

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob

    2011-01-01

    We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...

  5. Plasmon response in K, Na and Li clusters: systematics using the separable random-phase approximation with pseudo-Hamiltonians

    International Nuclear Information System (INIS)

    Kleinig, W.; Nesterenko, V.O.; Reinhard, P.-G.; Serra, Ll.

    1998-01-01

    The systematics of the plasmon response in spherical K, Na and Li clusters in a wide size region (8≤N≤440) is studied. We have considered two simplifying approximations whose validity has been established previously. First, a separable approach to the random-phase approximation is used. This involves an expansion of the residual interaction into a sum of separable terms until convergence is reached. Second, the electron-ion interaction is modelled by using the pseudo-Hamiltonian jellium model (MHJM) which includes nonlocal effects by means of realistic atomic pseudo-Hamiltonians. In cases where nonlocal effects are negligible the Structure Averaged Jellium Model (SAJM) has been used. Good agreement with available experimental data is achieved for K, Na (using the SAJM) and small Li clusters (invoking the PHJM). The trends for peak position and width are generally well reproduced, even up to details of the Landau fragmentation in several clusters. Less good agreement, however, is found for large Li clusters. This remains an open question

  6. Asymptotic behavior and Hamiltonian analysis of anti-de Sitter gravity coupled to scalar fields

    International Nuclear Information System (INIS)

    Henneaux, Marc; Martinez, Cristian; Troncoso, Ricardo; Zanelli, Jorge

    2007-01-01

    We examine anti-de Sitter gravity minimally coupled to a self-interacting scalar field in D>=4 dimensions when the mass of the scalar field is in the range m * 2 = 2 * 2 +l -2 . Here, l is the AdS radius, and m * 2 is the Breitenlohner-Freedman mass. We show that even though the scalar field generically has a slow fall-off at infinity which back reacts on the metric so as to modify its standard asymptotic behavior, one can still formulate asymptotic conditions (i) that are anti-de Sitter invariant; and (ii) that allows the construction of well-defined and finite Hamiltonian generators for all elements of the anti-de Sitter algebra. This requires imposing a functional relationship on the coefficients a, b that control the two independent terms in the asymptotic expansion of the scalar field. The anti-de Sitter charges are found to involve a scalar field contribution. Subtleties associated with the self-interactions of the scalar field as well as its gravitational back reaction, not discussed in previous treatments, are explicitly analyzed. In particular, it is shown that the fields develop extra logarithmic branches for specific values of the scalar field mass (in addition to the known logarithmic branch at the B-F bound)

  7. Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion

    Science.gov (United States)

    Scott, Charles J. C.; Thom, Alex J. W.

    2017-09-01

    We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linear behavior of a coupled cluster wavefunction representation, we propose new approaches based on an intuitive, well-defined condition for sampling weights and on sampling the expansion in cluster operators of different excitation levels. We term these modifications even and truncated selections, respectively. Utilising both approaches demonstrates dramatically improved calculation stability as well as reduced computational and memory costs. These modifications are particularly effective at higher truncation levels owing to the large number of terms within the cluster expansion that can be neglected, as demonstrated by the reduction of the number of terms to be sampled when truncating at triple excitations by 77% and hextuple excitations by 98%.

  8. Seniority-based coupled cluster theory

    International Nuclear Information System (INIS)

    Henderson, Thomas M.; Scuseria, Gustavo E.; Bulik, Ireneusz W.; Stein, Tamar

    2014-01-01

    Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but can do so with low polynomial scaling (N 3 , disregarding the two-electron integral transformation from atomic to molecular orbitals). We show here several examples illustrating the success of pCCD in reproducing both the DOCI energy and wave function and show how this success frequently comes about. What DOCI and pCCD lack are an effective treatment of dynamic correlations, which we here add by including higher-seniority cluster amplitudes which are excluded from pCCD. This frozen pair coupled cluster approach is comparable in cost to traditional closed-shell coupled cluster methods with results that are competitive for weakly correlated systems and often superior for the description of strongly correlated systems

  9. Seniority zero pair coupled cluster doubles theory

    International Nuclear Information System (INIS)

    Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E.

    2014-01-01

    Coupled cluster theory with single and double excitations accurately describes weak electron correlation but is known to fail in cases of strong static correlation. Fascinatingly, however, pair coupled cluster doubles (p-CCD), a simplified version of the theory limited to pair excitations that preserve the seniority of the reference determinant (i.e., the number of unpaired electrons), has mean field computational cost and is an excellent approximation to the full configuration interaction (FCI) of the paired space provided that the orbital basis defining the pairing scheme is adequately optimized. In previous work, we have shown that optimization of the pairing scheme in the seniority zero FCI leads to a very accurate description of static correlation. The same conclusion extends to p-CCD if the orbitals are optimized to make the p-CCD energy stationary. We here demonstrate these results with numerous examples. We also explore the contributions of different seniority sectors to the coupled cluster doubles (CCD) correlation energy using different orbital bases. We consider both Hartree-Fock and Brueckner orbitals, and the role of orbital localization. We show how one can pair the orbitals so that the role of the Brueckner orbitals at the CCD level is retained at the p-CCD level. Moreover, we explore ways of extending CCD to accurately describe strongly correlated systems

  10. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

    Science.gov (United States)

    Krause, Katharina; Klopper, Wim

    2016-01-28

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

  11. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

    International Nuclear Information System (INIS)

    Krause, Katharina; Klopper, Wim

    2016-01-01

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian

  12. BEC-BCS crossover in a (p+ip)-wave pairing Hamiltonian coupled to bosonic molecular pairs

    International Nuclear Information System (INIS)

    Dunning, Clare; Isaac, Phillip S.; Links, Jon; Zhao, Shao-You

    2011-01-01

    We analyse a (p+ip)-wave pairing BCS Hamiltonian, coupled to a single bosonic degree of freedom representing a molecular condensate, and investigate the nature of the BEC-BCS crossover for this system. For a suitable restriction on the coupling parameters, we show that the model is integrable and we derive the exact solution by the algebraic Bethe ansatz. In this manner we also obtain explicit formulae for correlation functions and compute these for several cases. We find that the crossover between the BEC state and the strong pairing p+ip phase is smooth for this model, with no intermediate quantum phase transition.

  13. Periodic orbits and 10 cases of unbounded dynamics for one Hamiltonian system defined by the conformally coupled field

    Energy Technology Data Exchange (ETDEWEB)

    Starkov, Konstantin E., E-mail: kstarkov@ipn.mx

    2015-07-03

    In this paper we study invariant domains with unbounded dynamics for one cosmological Hamiltonian system which is formed by the conformally coupled field; this system was introduced by Maciejewski et al. (2007). We find a few groups of conditions imposed on parameters of this system for which all trajectories are unbounded in both of time directions. Further, we present a few groups of other conditions imposed on system parameters under which we localize the invariant domain with unbounded dynamics; this domain is defined with help of bounds for values of the Hamiltonian level surface parameter. We describe one group of conditions when our system possesses two periodic orbits found explicitly. In some of rest cases we get localization bounds for compact invariant sets. - Highlights: • Equations for periodic orbits are got for many level sets. • Domains with unbounded dynamics are localized. • Localizations for compact invariant sets are obtained.

  14. Recent advances in coupled-cluster methods

    CERN Document Server

    Bartlett, Rodney J

    1997-01-01

    Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities

  15. The coupled cluster theory of quantum lattice systems

    International Nuclear Information System (INIS)

    Bishop, R.; Xian, Yang

    1994-01-01

    The coupled cluster method is widely recognized nowadays as providing an ab initio method of great versatility, power, and accuracy for handling in a fully microscopic and systematic way the correlations between particles in quantum many-body systems. The number of successful applications made to date within both chemistry and physics is impressive. In this article, the authors review recent extensions of the method which now provide a unifying framework for also dealing with strongly interacting infinite quantum lattice systems described by a Hamiltonian. Such systems include both spin-lattice models (such as the anisotropic Heisenberg or XXZ model) exhibiting interesting magnetic properties, and electron lattice models (such as the tJ and Hubbard models), where the spins or fermions are localized on the sites of a regular lattice; as well as lattice gauge theories [such as the Abelian U(1) model of quantum electrodynamics and non-Abelian SU(n) models]. Illustrative results are given for both the XXZ spin lattice model and U(1) lattice gauge theory

  16. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    Science.gov (United States)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-11-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the

  17. Computational Aspects of Nuclear Coupled-Cluster Theory

    International Nuclear Information System (INIS)

    Dean, David Jarvis; Hagen, Gaute; Hjorth-Jensen, M.; Papenbrock, T.F.

    2008-01-01

    Coupled-cluster theory represents an important theoretical tool that we use to solve the quantum many-body problem. Coupled-cluster theory also lends itself to computation in a parallel computing environment. In this article, we present selected results from ab initio studies of stable and weakly bound nuclei utilizing computational techniques that we employ to solve coupled-cluster theory. We also outline several perspectives for future research directions in this area.

  18. Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing.

    Science.gov (United States)

    Maitra, Rahul; Nakajima, Takahito

    2017-11-28

    We present an accurate single reference coupled cluster theory in which the conventional Fock operator matrix is suitably dressed to simulate the effect of triple and higher excitations within a singles and doubles framework. The dressing thus invoked originates from a second-order perturbative approximation of a similarity transformed Hamiltonian and induces higher rank excitations through local renormalization of individual occupied and unoccupied orbital lines. Such a dressing is able to recover a significant amount of correlation effects beyond singles and doubles approximation, but only with an economic n 5 additional cost. Due to the inclusion of higher rank excitations via the Fock matrix dressing, this method is a natural improvement over conventional coupled cluster theory with singles and doubles approximation, and this method would be demonstrated via applications on some challenging systems. This highly promising scheme has a conceptually simple structure which is also easily generalizable to a multi-reference coupled cluster scheme for treating strong degeneracy. We shall demonstrate that this method is a natural lowest order perturbative approximation to the recently developed iterative n-body excitation inclusive coupled cluster singles and doubles scheme [R. Maitra et al., J. Chem. Phys. 147, 074103 (2017)].

  19. Relativistic Coupled Cluster (RCC) Computation of the Electric Dipole Moment Enhancement Factor of Francium Due to the Violation of Time Reversal Symmetry

    NARCIS (Netherlands)

    Mukherjee, Debashis; Sahoo, B. K.; Nataraj, H. S.; Das, B. P.

    2009-01-01

    A relativistic many-body theory for the electric dipole moment (EDM) of paramagnetic atoms arising from the electric dipole moment of the electron is presented and implemented. The relativistic coupled-cluster method with single and double excitations (RCCSD) using the Dirac-Coulomb Hamiltonian and

  20. Can Single-Reference Coupled Cluster Theory Describe Static Correlation?

    Science.gov (United States)

    Bulik, Ireneusz W; Henderson, Thomas M; Scuseria, Gustavo E

    2015-07-14

    While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is generally attributed to the qualitative breakdown of the reference, and can accordingly be corrected by using a multideterminant reference, including higher-body cluster operators in the ansatz, or allowing symmetry breaking in the reference. None of these solutions are ideal; multireference coupled cluster is not black box, including higher-body cluster operators is computationally demanding, and allowing symmetry breaking leads to the loss of good quantum numbers. It has long been recognized that quasidegeneracies can instead be treated by modifying the coupled cluster ansatz. The recently introduced pair coupled cluster doubles (pCCD) approach is one such example which avoids catastrophic failures and accurately models strong correlations in a symmetry-adapted framework. Here, we generalize pCCD to a singlet-paired coupled cluster model (CCD0) intermediate between coupled cluster doubles and pCCD, yielding a method that possesses the invariances of the former and much of the stability of the latter. Moreover, CCD0 retains the full structure of coupled cluster theory, including a fermionic wave function, antisymmetric cluster amplitudes, and well-defined response equations and density matrices.

  1. Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings

    International Nuclear Information System (INIS)

    Zhang, Jianbao; Ma, Zhongjun; Zhang, Gang

    2013-01-01

    This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme is confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network

  2. Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings

    Science.gov (United States)

    Zhang, Jianbao; Ma, Zhongjun; Zhang, Gang

    2013-12-01

    This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme is confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network.

  3. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    Energy Technology Data Exchange (ETDEWEB)

    Farberovich, Oleg V. [School of Physics and Astronomy, Beverly and Raymond Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel); Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Voronezh State University, Voronezh 394000 (Russian Federation); Mazalova, Victoria L., E-mail: mazalova@sfedu.ru [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Soldatov, Alexander V. [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation)

    2015-11-15

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J{sub ij} of the nanosystem Ni{sub 7}–Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni{sub 7}-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy

  4. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    International Nuclear Information System (INIS)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-01-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J ij of the nanosystem Ni 7 –Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni 7 -cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with

  5. Singlet-paired coupled cluster theory for open shells

    Science.gov (United States)

    Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-06-01

    Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

  6. Singlet-paired coupled cluster theory for open shells

    International Nuclear Information System (INIS)

    Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-01-01

    Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

  7. General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH.

    Science.gov (United States)

    Hubert, Mickaël; Olsen, Jeppe; Loras, Jessica; Fleig, Timo

    2013-11-21

    We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.

  8. Delay-induced cluster patterns in coupled Cayley tree networks

    Science.gov (United States)

    Singh, A.; Jalan, S.

    2013-07-01

    We study effects of delay in diffusively coupled logistic maps on the Cayley tree networks. We find that smaller coupling values exhibit sensitiveness to value of delay, and lead to different cluster patterns of self-organized and driven types. Whereas larger coupling strengths exhibit robustness against change in delay values, and lead to stable driven clusters comprising nodes from last generation of the Cayley tree. Furthermore, introduction of delay exhibits suppression as well as enhancement of synchronization depending upon coupling strength values. To the end we discuss the importance of results to understand conflicts and cooperations observed in family business.

  9. Comparison of Cluster C personality disorders in couples with ...

    African Journals Online (AJOL)

    Comparison of Cluster C personality disorders in couples with normal divorce. ... Also purposeful sampling was used to select individuals. ... that the personality disorder group C, there is no significant difference between men and women.

  10. Cluster synchronization modes in an ensemble of coupled chaotic oscillators

    DEFF Research Database (Denmark)

    Belykh, Vladimir N.; Belykh, Igor V.; Mosekilde, Erik

    2001-01-01

    Considering systems of diffusively coupled identical chaotic oscillators, an effective method to determine the possible states of cluster synchronization and ensure their stability is presented. The method, which may find applications in communication engineering and other fields of science...

  11. Emergent organization of oscillator clusters in coupled self ...

    Indian Academy of Sciences (India)

    Additionally, the maps are coupled sequentially and unidirectionally, to their nearest neighbor, through the difference of their parametric variations. Interestingly we find that this model asymptotically yields clusters of superstable oscillators with different periods. We observe that the sizes of these oscillator clusters have a ...

  12. Dynamic Monte Carlo rate constants for magnetic Hamiltonians coupled to a phonon bath

    Science.gov (United States)

    Solomon, Lazarus; Novotny, Mark

    2007-03-01

    For quantitative comparisons between experimental time- dependent measurements and dynamic Monte Carlo simulations, a relation between the time constant in the simulation and real time is necessary. We calculate the transition rate for spin S system using the lattice frame method for a rigid spin cluster in an elastic medium [1]. We compare this with the transition rate for an Ising spin 12 system using the quantum- mechanical density-matrix method [2] with the results of ref [1,3]. These transition probabilities are different from those of either the Glauber or the Metropolis dynamics, and reflect the properties of the bosonic bath. Comparison with recent experiments [4] will be discussed. [1] E. M. Chudnovsky, D. A. Garanin, and R. Schilling (PRB 72, 2006) [2] K. Park, M. A. Novotny, and P. A. Rikvold (PRE 66, 2002) [3] K Saito, S. Takesue, and S. Miyashita, (PRE 61, 2002) [4] T. Meunier et al (Condensed Matter, 2006)

  13. A dynamic mean-field glass model with reversible mode coupling and a trivial Hamiltonian

    International Nuclear Information System (INIS)

    Kawasaki, Kyozi; Kim, Bongsoo

    2002-01-01

    Often the current mode coupling theory (MCT) of glass transitions is compared with mean field theories. We explore this possible correspondence. After showing a simple-minded derivation of MCT with some difficulties we give a concise account of our toy model developed to gain more insight into MCT. We then reduce this toy model by adiabatically eliminating rapidly varying velocity-like variables to obtain a Fokker-Planck equation for the slowly varying density-like variables where the diffusion matrix can be singular. This gives room for non-ergodic stationary solutions of the above equation. (author)

  14. Lattice Hamiltonian approach to the Schwinger model. Further results from the strong coupling expansion

    International Nuclear Information System (INIS)

    Szyniszewski, Marcin; Manchester Univ.; Cichy, Krzysztof; Poznan Univ.; Kujawa-Cichy, Agnieszka

    2014-10-01

    We employ exact diagonalization with strong coupling expansion to the massless and massive Schwinger model. New results are presented for the ground state energy and scalar mass gap in the massless model, which improve the precision to nearly 10 -9 %. We also investigate the chiral condensate and compare our calculations to previous results available in the literature. Oscillations of the chiral condensate which are present while increasing the expansion order are also studied and are shown to be directly linked to the presence of flux loops in the system.

  15. Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran; Ma, Wenjing; Krishnamoorthy, Sriram; Villa, Oreste; van Dam, Hubertus JJ; Apra, Edoardo; Kowalski, Karol

    2013-04-09

    A novel parallel algorithm for non-iterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [K. Bhaskaran-Nair, J.Brabec, E. Aprà, H.J.J. van Dam, J. Pittner, K. Kowalski, J. Chem. Phys. 137, 094112 (2012)] with the possibility of accelerating numerical calculations using graphics processing unit (GPU) is presented. We discuss the performance of this algorithm on the example of the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD (iterative singles and doubles) effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithm is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.

  16. Similarity-transformed equation-of-motion vibrational coupled-cluster theory

    Science.gov (United States)

    Faucheaux, Jacob A.; Nooijen, Marcel; Hirata, So

    2018-02-01

    A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

  17. Effective Hamiltonian theory: recent formal results and non-nuclear applications

    International Nuclear Information System (INIS)

    Brandow, B.H.

    1981-01-01

    Effective Hamiltonian theory is discussed from the points of view of the unitary transformation method and degenerate perturbation theory. It is shown that the two approaches are identical term by term. The main features of a formulation of the coupled-cluster method for open-shell systems are outlined. Finally, recent applications of the many-body linked-cluster form of degenerate perturbation theory are described: the derivation of effective spin Hamiltonians in magnetic insulator systems, the derivation and calculation ab initio of effective π-electron Hamiltonians for planar conjugated hydrocarbon molecules, and understanding the so-called valence fluctuation phenomenon exhibited by certain rare earth compounds

  18. Strong coupling expansion for scattering phases in hamiltonian lattice field theories. Pt. 2. SU(2) gauge theory in (2+1) dimensions

    International Nuclear Information System (INIS)

    Dahmen, B.

    1994-12-01

    A recently proposed method for a strong coupling analysis of scattering phenomena in hamiltonian lattice field theories is applied to the SU(2) Yang-Mills model in (2 + 1) dimensions. The calculation is performed up to second order in the hopping parameter. All relevant quantities that characterize the collision between the lightest glueballs in the elastic region - cross section, phase shifts, resonance parameters - are determined. (orig.)

  19. Antiferromagnetic exchange coupling measurements on single Co clusters

    Science.gov (United States)

    Wernsdorfer, W.; Leroy, D.; Portemont, C.; Brenac, A.; Morel, R.; Notin, L.; Mailly, D.

    2009-03-01

    We report on single-cluster measurements of the angular dependence of the low-temperature ferromagnetic core magnetization switching field in exchange-coupled Co/CoO core-shell clusters (4 nm) using a micro-bridge DC superconducting quantum interference device (μ-SQUID). It is observed that the coupling with the antiferromagnetic shell induces modification in the switching field for clusters with intrinsic uniaxial anisotropy depending on the direction of the magnetic field applied during the cooling. Using a modified Stoner-Wohlfarth model, it is shown that the core interacts with two weakly coupled and asymmetrical antiferromagnetic sublattices. Ref.: C. Portemont, R. Morel, W. Wernsdorfer, D. Mailly, A. Brenac, and L. Notin, Phys. Rev. B 78, 144415 (2008)

  20. Synchronization as Aggregation: Cluster Kinetics of Pulse-Coupled Oscillators.

    Science.gov (United States)

    O'Keeffe, Kevin P; Krapivsky, P L; Strogatz, Steven H

    2015-08-07

    We consider models of identical pulse-coupled oscillators with global interactions. Previous work showed that under certain conditions such systems always end up in sync, but did not quantify how small clusters of synchronized oscillators progressively coalesce into larger ones. Using tools from the study of aggregation phenomena, we obtain exact results for the time-dependent distribution of cluster sizes as the system evolves from disorder to synchrony.

  1. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

    International Nuclear Information System (INIS)

    Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

    2005-01-01

    We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

  2. Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level

    DEFF Research Database (Denmark)

    Zoccante, Alberto; Seidler, Peter; Christiansen, Ove

    2011-01-01

    In this work we show how the vibrational coupled-cluster method at the two-mode coupling level can be used to calculate zero-point vibrational averages of properties. A technique is presented, where any expectation value can be calculated using a single set of Lagrangian multipliers computed...

  3. Cluster synchronization in community network with hybrid coupling

    International Nuclear Information System (INIS)

    Yang, Lixin; Jiang, Jun; Liu, Xiaojun

    2016-01-01

    Highlights: • A community network model with hybrid coupling is proposed. • Control scheme is designed via combining adaptive external coupling strength and feedback control. • The influence of topology structure on synchronization of community network is discussed. - Abstract: A general model of community network with hybrid coupling is proposed in this paper. In the community network model with hybrid coupling, the inner connections are in the same type of coupling within the same community and in different types of coupling in different communities. The connections between different pair of communities are also nonidentical. Cluster synchronization of community network with hybrid coupling is investigated via adaptive couplings control scheme. Effective controllers are designed for constructing an effective control scheme and adjusting automatically the adaptive external coupling strength by taking external coupling strength as adaptive variables on a small fraction of network edges. Moreover, the impact of the topology on the synchronizability of community network is investigated. The numerical results reveal that the number of links between communities and the degree of the connector nodes have significant effects on the synchronization performance.

  4. Event-based cluster synchronization of coupled genetic regulatory networks

    Science.gov (United States)

    Yue, Dandan; Guan, Zhi-Hong; Li, Tao; Liao, Rui-Quan; Liu, Feng; Lai, Qiang

    2017-09-01

    In this paper, the cluster synchronization of coupled genetic regulatory networks with a directed topology is studied by using the event-based strategy and pinning control. An event-triggered condition with a threshold consisting of the neighbors' discrete states at their own event time instants and a state-independent exponential decay function is proposed. The intra-cluster states information and extra-cluster states information are involved in the threshold in different ways. By using the Lyapunov function approach and the theories of matrices and inequalities, we establish the cluster synchronization criterion. It is shown that both the avoidance of continuous transmission of information and the exclusion of the Zeno behavior are ensured under the presented triggering condition. Explicit conditions on the parameters in the threshold are obtained for synchronization. The stability criterion of a single GRN is also given under the reduced triggering condition. Numerical examples are provided to validate the theoretical results.

  5. Theory of collective Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Qingying

    1982-02-01

    Starting from the cranking model, we derive the nuclear collective Hamiltonian. We expand the total energy of the collective motion of the ground state of even--even nuclei in powers of the deformation parameter ..beta... In the first approximation, we only take the lowest-order non-vanished terms in the expansion. The collective Hamiltonian thus obtained rather differs from the A. Bohr's Hamiltonian obtained by the irrotational incompressible liquid drop model. If we neglect the coupling term between ..beta..-and ..gamma..-vibration, our Hamiltonian then has the same form as that of A. Bohr. But there is a difference between these collective parameters. Our collective parameters are determined by the state of motion of the nucleous in the nuclei. They are the microscopic expressions. On the contrary, A. Bohr's collective parameters are only the simple functions of the microscopic physical quantities (such as nuclear radius and surface tension, etc.), and independent of the state of motion of the nucleons in the nuclei. Furthermore, there exist the coupling term between ..beta..-and ..gamma..-vibration and the higher-order terms in our expansion. They can be treated as the perturbations. There are no such terms in A. Bohr's Hamiltonian. These perturbation terms will influence the rotational, vibrational spectra and the ..gamma..-transition process, etc.

  6. Asymptotic solution of the coupled equations for electron collisions with atoms or positive ions using Dirac hamiltonians

    International Nuclear Information System (INIS)

    Grant, I.P.

    1982-01-01

    Possible relativistic effects in low energy electron scattering from atoms or positive ions has been investigated using the Dirac hamiltonian. Single channel formula and many channel expressions indicate that asymptotic estimation of radial wavefunctions can be carried out satisfactorily for most purposes using non-relativistic methods. (U.K.)

  7. Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian

    Science.gov (United States)

    Tran, Henry K.; Stanton, John F.; Miller, Terry A.

    2018-01-01

    The limitations associated with the common practice of fitting a quadratic Hamiltonian to vibronic levels of a Jahn-Teller system have been explored quantitatively. Satisfactory results for the prototypical X∼2E‧ state of Li3 are obtained from fits to both experimental spectral data and to an "artificial" spectrum calculated by a quartic Hamiltonian which accurately reproduces the adiabatic potential obtained from state-of-the-art quantum chemistry calculations. However the values of the Jahn-Teller parameters, stabilization energy, and pseudo-rotation barrier obtained from the quadratic fit differ markedly from those associated with the ab initio potential. Nonetheless the RMS deviations of the fits are not strikingly different. Guidelines are suggested for comparing parameters obtained from fits to experiment to those obtained by direct calculation, but a principal conclusion of this work is that such comparisons must be done with a high degree of caution.

  8. Application of a Light-Front Coupled Cluster Method

    International Nuclear Information System (INIS)

    Chabysheva, S.S.; Hiller, J.R.

    2012-01-01

    As a test of the new light-front coupled-cluster method in a gauge theory, we apply it to the nonperturbative construction of the dressed-electron state in QED, for an arbitrary covariant gauge, and compute the electron's anomalous magnetic moment. The construction illustrates the spectator and Fock-sector independence of vertex and self-energy contributions and indicates resolution of the difficulties with uncanceled divergences that plague methods based on Fock-space truncation. (author)

  9. Hamiltonian ABC

    NARCIS (Netherlands)

    Meeds, E.; Leenders, R.; Welling, M.; Meila, M.; Heskes, T.

    2015-01-01

    Approximate Bayesian computation (ABC) is a powerful and elegant framework for performing inference in simulation-based models. However, due to the difficulty in scaling likelihood estimates, ABC remains useful for relatively lowdimensional problems. We introduce Hamiltonian ABC (HABC), a set of

  10. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

    Energy Technology Data Exchange (ETDEWEB)

    Epifanovsky, Evgeny [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588 (United States); Klein, Kerstin; Gauss, Jürgen [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany); Stopkowicz, Stella [Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, N-0315 Oslo (Norway); Krylov, Anna I. [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States)

    2015-08-14

    We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results.

  11. Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors

    Science.gov (United States)

    Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.

    2018-04-01

    An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level.

  12. Coupled-cluster treatment of molecular strong-field ionization

    Science.gov (United States)

    Jagau, Thomas-C.

    2018-05-01

    Ionization rates and Stark shifts of H2, CO, O2, H2O, and CH4 in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with a complex-scaled exponent. Consideration of electron correlation is found to be of great importance even for a qualitatively correct description of the dependence of ionization rates and Stark shifts on the strength and orientation of the external field. The analysis of the second moments of the molecular charge distribution suggests a simple criterion for distinguishing tunnel and barrier suppression ionization in polyatomic molecules.

  13. Topological color codes and two-body quantum lattice Hamiltonians

    Science.gov (United States)

    Kargarian, M.; Bombin, H.; Martin-Delgado, M. A.

    2010-02-01

    Topological color codes are among the stabilizer codes with remarkable properties from the quantum information perspective. In this paper, we construct a lattice, the so-called ruby lattice, with coordination number 4 governed by a two-body Hamiltonian. In a particular regime of coupling constants, in a strong coupling limit, degenerate perturbation theory implies that the low-energy spectrum of the model can be described by a many-body effective Hamiltonian, which encodes the color code as its ground state subspace. Ground state subspace corresponds to a vortex-free sector. The gauge symmetry Z2×Z2 of the color code could already be realized by identifying three distinct plaquette operators on the ruby lattice. All plaquette operators commute with each other and with the Hamiltonian being integrals of motion. Plaquettes are extended to closed strings or string-net structures. Non-contractible closed strings winding the space commute with Hamiltonian but not always with each other. This gives rise to exact topological degeneracy of the model. A connection to 2-colexes can be established via the coloring of the strings. We discuss it at the non-perturbative level. The particular structure of the two-body Hamiltonian provides a fruitful interpretation in terms of mapping onto bosons coupled to effective spins. We show that high-energy excitations of the model have fermionic statistics. They form three families of high-energy excitations each of one color. Furthermore, we show that they belong to a particular family of topological charges. The emergence of invisible charges is related to the string-net structure of the model. The emerging fermions are coupled to nontrivial gauge fields. We show that for particular 2-colexes, the fermions can see the background fluxes in the ground state. Also, we use the Jordan-Wigner transformation in order to test the integrability of the model via introducing Majorana fermions. The four-valent structure of the lattice prevents the

  14. Hamiltonian dynamics

    CERN Document Server

    Vilasi, Gaetano

    2001-01-01

    This is both a textbook and a monograph. It is partially based on a two-semester course, held by the author for third-year students in physics and mathematics at the University of Salerno, on analytical mechanics, differential geometry, symplectic manifolds and integrable systems. As a textbook, it provides a systematic and self-consistent formulation of Hamiltonian dynamics both in a rigorous coordinate language and in the modern language of differential geometry. It also presents powerful mathematical methods of theoretical physics, especially in gauge theories and general relativity. As a m

  15. Empirical Hamiltonians

    International Nuclear Information System (INIS)

    Peggs, S.; Talman, R.

    1987-01-01

    As proton accelerators get larger, and include more magnets, the conventional tracking programs which simulate them run slower. The purpose of this paper is to describe a method, still under development, in which element-by-element tracking around one turn is replaced by a single man, which can be processed far faster. It is assumed for this method that a conventional program exists which can perform faithful tracking in the lattice under study for some hundreds of turns, with all lattice parameters held constant. An empirical map is then generated by comparison with the tracking program. A procedure has been outlined for determining an empirical Hamiltonian, which can represent motion through many nonlinear kicks, by taking data from a conventional tracking program. Though derived by an approximate method this Hamiltonian is analytic in form and can be subjected to further analysis of varying degrees of mathematical rigor. Even though the empirical procedure has only been described in one transverse dimension, there is good reason to hope that it can be extended to include two transverse dimensions, so that it can become a more practical tool in realistic cases

  16. Effect of three-body transformed Hamiltonian (H3) using full ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 90; Issue 3 ... Research Article Volume 90 Issue 3 March 2018 Article ID 36 ... Valence universal multireference coupled cluster (VUMRCC) method via eigenvalue independent partitioning has been applied to estimate the effect of three-body transformed Hamiltonian ...

  17. Hamiltonian path integrals

    International Nuclear Information System (INIS)

    Prokhorov, L.V.

    1982-01-01

    Problems related to consideration of operator nonpermutability in Hamiltonian path integral (HPI) are considered in the review. Integrals are investigated using trajectories in configuration space (nonrelativistic quantum mechanics). Problems related to trajectory integrals in HPI phase space are discussed: the problem of operator nonpermutability consideration (extra terms problem) and corresponding equivalence rules; ambiguity of HPI usual recording; transition to curvilinear coordinates. Problem of quantization of dynamical systems with couplings has been studied. As in the case of canonical transformations, quantization of the systems with couplings of the first kind requires the consideration of extra terms

  18. A coupled-cluster study of photodetachment cross sections of closed-shell anions

    Science.gov (United States)

    Cukras, Janusz; Decleva, Piero; Coriani, Sonia

    2014-11-01

    We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H-, Li-, Na-, F-, Cl-, and OH-. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.

  19. A coupled-cluster study of photodetachment cross sections of closed-shell anions

    International Nuclear Information System (INIS)

    Cukras, Janusz; Decleva, Piero; Coriani, Sonia

    2014-01-01

    We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H − , Li − , Na − , F − , Cl − , and OH − . The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species

  20. Generalized oscillator representations for Calogero Hamiltonians

    International Nuclear Information System (INIS)

    Tyutin, I V; Voronov, B L

    2013-01-01

    This paper is a natural continuation of the previous paper (Gitman et al 2011 J. Phys. A: Math. Theor. 44 425204), where oscillator representations for nonnegative Calogero Hamiltonians with coupling constant α ⩾ − 1/4 were constructed. In this paper, we present generalized oscillator representations for all Calogero Hamiltonians with α ⩾ − 1/4. These representations are generally highly nonunique, but there exists an optimum representation for each Hamiltonian. (comment)

  1. Quantum Statistical Operator and Classically Chaotic Hamiltonian ...

    African Journals Online (AJOL)

    Quantum Statistical Operator and Classically Chaotic Hamiltonian System. ... Journal of the Nigerian Association of Mathematical Physics ... In a Hamiltonian system von Neumann Statistical Operator is used to tease out the quantum consequence of (classical) chaos engendered by the nonlinear coupling of system to its ...

  2. Hamiltonian Cycles on Random Eulerian Triangulations

    DEFF Research Database (Denmark)

    Guitter, E.; Kristjansen, C.; Nielsen, Jakob Langgaard

    1998-01-01

    . Considering the case n -> 0, this implies that the system of random Eulerian triangulations equipped with Hamiltonian cycles describes a c=-1 matter field coupled to 2D quantum gravity as opposed to the system of usual random triangulations equipped with Hamiltonian cycles which has c=-2. Hence, in this case...

  3. One- and two-cluster synchronized dynamics of non-diffusively coupled Tchebycheff map networks

    International Nuclear Information System (INIS)

    Schäfer, Mirko; Greiner, Martin

    2012-01-01

    We use the master stability formalism to discuss one- and two-cluster synchronization of coupled Tchebycheff map networks. For diffusively coupled map systems, the one-cluster synchronized dynamics is given by the behaviour of the individual maps, and the coupling only determines the stability of the coherent state. For the case of non-diffusive coupling and for two-cluster synchronization, the synchronized dynamics on networks is different from the behaviour of the single individual map. Depending on the coupling, we study numerically the characteristics of various forms of the resulting synchronized dynamics. The stability properties of the respective one-cluster synchronized states are discussed for arbitrary network structures. For the case of two-cluster synchronization on bipartite networks we also present analytical expressions for fixed points and zig-zag patterns, and explicitly determine the linear stability of these orbits for the special case of ring-networks.

  4. Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

    Energy Technology Data Exchange (ETDEWEB)

    Cukras, Janusz; Coriani, Sonia; Decleva, Piero [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste (Italy); Christiansen, Ove [Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Norman, Patrick [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden)

    2013-09-07

    A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H{sub 2}, H{sub 2}O, NH{sub 3}, HF, CO, and CO{sub 2}.

  5. Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

    Science.gov (United States)

    Cukras, Janusz; Coriani, Sonia; Decleva, Piero; Christiansen, Ove; Norman, Patrick

    2013-09-01

    A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H2, H2O, NH3, HF, CO, and CO2.

  6. Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

    International Nuclear Information System (INIS)

    Cukras, Janusz; Coriani, Sonia; Decleva, Piero; Christiansen, Ove; Norman, Patrick

    2013-01-01

    A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H 2 , H 2 O, NH 3 , HF, CO, and CO 2

  7. Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

    International Nuclear Information System (INIS)

    Malrieu, Jean-Paul

    2012-01-01

    Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.

  8. Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

    Science.gov (United States)

    Malrieu, Jean-Paul

    2012-06-01

    Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.

  9. Air parcels and air particles: Hamiltonian dynamics

    NARCIS (Netherlands)

    Bokhove, Onno; Lynch, Peter

    We present a simple Hamiltonian formulation of the Euler equations for fluid flow in the Lagrangian framework. In contrast to the conventional formulation, which involves coupled partial differential equations, our "innovative'' mathematical formulation involves only ordinary differential equations

  10. A coupled-cluster study of photodetachment cross sections of closed-shell anions

    Energy Technology Data Exchange (ETDEWEB)

    Cukras, Janusz; Decleva, Piero; Coriani, Sonia, E-mail: coriani@units.it [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127, Trieste (Italy)

    2014-11-07

    We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H{sup −}, Li{sup −}, Na{sup −}, F{sup −}, Cl{sup −}, and OH{sup −}. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.

  11. Simulation of circularly polarized luminescence spectra using coupled cluster theory

    Energy Technology Data Exchange (ETDEWEB)

    McAlexander, Harley R.; Crawford, T. Daniel, E-mail: crawdad@vt.edu [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

    2015-04-21

    We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD-DFT) and available experimental data for both valence and Rydberg transitions. For two of the compounds, we obtained optimized geometries of the lowest several excited states using both EOM-CCSD and TD-DFT and determined that structures and EOM-CCSD transition properties obtained with each structure were sufficiently similar that TD-DFT optimizations were acceptable for the remaining test cases. Agreement between EOM-CCSD and the Becke three-parameter exchange function and Lee-Yang-Parr correlation functional (B3LYP) corrected using the Coulomb attenuating method (CAM-B3LYP) is typically good for most of the transitions, though agreement with the uncorrected B3LYP functional is significantly worse for all reported properties. The choice of length vs. velocity representation of the electric dipole operator has little impact on the EOM-CCSD transition strengths for nearly all of the states we examined. For a pair of closely related β, γ-enones, (1R)-7-methylenebicyclo[2.2.1]heptan-2-one and (1S)-2-methylenebicyclo[2.2.1]heptan-7-one, we find that EOM-CCSD and CAM-B3LYP agree with the energetic ordering of the two possible excited-state conformations, resulting in good agreement with experimental rotatory strengths in both absorption and emission, whereas B3LYP yields a qualitatively incorrect result for the CPL signal of (1S)-2-methylenebicyclo[2.2.1]heptan-7-one. Finally, we predict that one of the compounds considered here, trans-bicyclo[3.3.0]octane-3,7-dione, is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL

  12. Hamiltonian Algorithm Sound Synthesis

    OpenAIRE

    大矢, 健一

    2013-01-01

    Hamiltonian Algorithm (HA) is an algorithm for searching solutions is optimization problems. This paper introduces a sound synthesis technique using Hamiltonian Algorithm and shows a simple example. "Hamiltonian Algorithm Sound Synthesis" uses phase transition effect in HA. Because of this transition effect, totally new waveforms are produced.

  13. Contact Hamiltonian mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Bravetti, Alessandro, E-mail: alessandro.bravetti@iimas.unam.mx [Instituto de Investigaciones en Matemáticas Aplicadas y en Sistemas, Universidad Nacional Autónoma de México, A. P. 70543, México, DF 04510 (Mexico); Cruz, Hans, E-mail: hans@ciencias.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, A. P. 70543, México, DF 04510 (Mexico); Tapias, Diego, E-mail: diego.tapias@nucleares.unam.mx [Facultad de Ciencias, Universidad Nacional Autónoma de México, A.P. 70543, México, DF 04510 (Mexico)

    2017-01-15

    In this work we introduce contact Hamiltonian mechanics, an extension of symplectic Hamiltonian mechanics, and show that it is a natural candidate for a geometric description of non-dissipative and dissipative systems. For this purpose we review in detail the major features of standard symplectic Hamiltonian dynamics and show that all of them can be generalized to the contact case.

  14. Application of Bibliographic Coupling versus Cited Titles Words in Patent Fuzzy Clustering

    Directory of Open Access Journals (Sweden)

    Anahita Kermani

    2013-03-01

    Full Text Available Attribute selection is one of the steps before patent clustering. Various attributes can be used for clustering. In this study, the effect of using citation and citation title words, respectively, in form of bibliographic coupling and citation title words sharing, were measured and compared with each other, as patent attributes. This study was done in an experimental method, on a collection of 717 US Patent cited in the patents belong to 977/774 subclass of US Patent Classification. Fuzzy C-means was used for patent clustering and extended BCubed precision and extended BCubed recall were used as evaluation measure. The results showed that the clustering produced by bibliographic coupling had better performance than clustering used citation title words and existence of cluster structure were in a wider range of exhaustivity than citation title words.

  15. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory

    Science.gov (United States)

    Black, Joshua A.; Knowles, Peter J.

    2018-06-01

    The performance of quasi-variational coupled-cluster (QV) theory applied to the calculation of activation and reaction energies has been investigated. A statistical analysis of results obtained for six different sets of reactions has been carried out, and the results have been compared to those from standard single-reference methods. In general, the QV methods lead to increased activation energies and larger absolute reaction energies compared to those obtained with traditional coupled-cluster theory.

  16. Noise-induced synchronization, desynchronization, and clustering in globally coupled nonidentical oscillators

    KAUST Repository

    Lai, Yi Ming

    2013-07-09

    We study ensembles of globally coupled, nonidentical phase oscillators subject to correlated noise, and we identify several important factors that cause noise and coupling to synchronize or desynchronize a system. By introducing noise in various ways, we find an estimate for the onset of synchrony of a system in terms of the coupling strength, noise strength, and width of the frequency distribution of its natural oscillations. We also demonstrate that noise alone can be sufficient to synchronize nonidentical oscillators. However, this synchrony depends on the first Fourier mode of a phase-sensitivity function, through which we introduce common noise into the system. We show that higher Fourier modes can cause desynchronization due to clustering effects, and that this can reinforce clustering caused by different forms of coupling. Finally, we discuss the effects of noise on an ensemble in which antiferromagnetic coupling causes oscillators to form two clusters in the absence of noise. © 2013 American Physical Society.

  17. Similarity transformed coupled cluster response (ST-CCR) theory--a time-dependent similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach.

    Science.gov (United States)

    Landau, Arie

    2013-07-07

    This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.

  18. A Coupled Hidden Markov Random Field Model for Simultaneous Face Clustering and Tracking in Videos

    KAUST Repository

    Wu, Baoyuan

    2016-10-25

    Face clustering and face tracking are two areas of active research in automatic facial video processing. They, however, have long been studied separately, despite the inherent link between them. In this paper, we propose to perform simultaneous face clustering and face tracking from real world videos. The motivation for the proposed research is that face clustering and face tracking can provide useful information and constraints to each other, thus can bootstrap and improve the performances of each other. To this end, we introduce a Coupled Hidden Markov Random Field (CHMRF) to simultaneously model face clustering, face tracking, and their interactions. We provide an effective algorithm based on constrained clustering and optimal tracking for the joint optimization of cluster labels and face tracking. We demonstrate significant improvements over state-of-the-art results in face clustering and tracking on several videos.

  19. Emergent organization of oscillator clusters in coupled self ...

    Indian Academy of Sciences (India)

    dynamics, whereby at fixed intervals of time the nonlinearity parameter at each site ... The function g is the feedback adjustment function introduced in ref. ..... cluster of size c − 1) and the probability distribution of P(c), it also has power law.

  20. On the states with positive energy which result from the hamiltonian diagonalization on the oscillator basis

    International Nuclear Information System (INIS)

    Filippov, G.F.; Chopovsky, L.L.; Vasilevsky, V.S.

    1982-01-01

    The states of continuous spectrum in a system of two interacting clusters are studied. It is shown that the Hamiltonian diagonalization on the oscillator basis isolates those states in a continuous spectrum whose amplitudes have a node at a certain number of oscillator quanta. As an example the interaction of the 4 He and 3 H nuclei is considered. These nuclei form a coupled system - 7 Li

  1. Hamiltonian systems in accelerator physics

    International Nuclear Information System (INIS)

    Laslett, L.J.

    1985-06-01

    General features of the design of annular particle accelerators or storage rings are outlined and the Hamiltonian character of individual-ion motion is indicated. Examples of phase plots are presented, for the motion in one spatial degree of freedom, of an ion subject to a periodic nonlinear focusing force. A canonical transformation describing coupled nonlinear motion also is given, and alternative types of graphical display are suggested for the investigation of long-term stability in such cases. 7 figs

  2. Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

    International Nuclear Information System (INIS)

    Neuscamman, Eric

    2013-01-01

    We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N 2 bond breaking. In double-ζ treatments of the HF and H 2 O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation

  3. Phase correlation and clustering of a nearest neighbour coupled oscillators system

    International Nuclear Information System (INIS)

    EI-Nashar, Hassan F.

    2002-09-01

    We investigated the phases in a system of nearest neighbour coupled oscillators before complete synchronization in frequency occurs. We found that when oscillators under the influence of coupling form a cluster of the same time-average frequency, their phases start to correlate. An order parameter, which measures this correlation, starts to grow at this stage until it reaches maximum. This means that a time-average phase locked state is reached between the oscillators inside the cluster of the same time- average frequency. At this strength the cluster attracts individual oscillators or a cluster to join in. We also observe that clustering in averaged frequencies orders the phases of the oscillators. This behavior is found at all the transition points studied. (author)

  4. Phase correlation and clustering of a nearest neighbour coupled oscillators system

    CERN Document Server

    Ei-Nashar, H F

    2002-01-01

    We investigated the phases in a system of nearest neighbour coupled oscillators before complete synchronization in frequency occurs. We found that when oscillators under the influence of coupling form a cluster of the same time-average frequency, their phases start to correlate. An order parameter, which measures this correlation, starts to grow at this stage until it reaches maximum. This means that a time-average phase locked state is reached between the oscillators inside the cluster of the same time- average frequency. At this strength the cluster attracts individual oscillators or a cluster to join in. We also observe that clustering in averaged frequencies orders the phases of the oscillators. This behavior is found at all the transition points studied.

  5. Derivation of Hamiltonians for accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Symon, K.R.

    1997-09-12

    In this report various forms of the Hamiltonian for particle motion in an accelerator will be derived. Except where noted, the treatment will apply generally to linear and circular accelerators, storage rings, and beamlines. The generic term accelerator will be used to refer to any of these devices. The author will use the usual accelerator coordinate system, which will be introduced first, along with a list of handy formulas. He then starts from the general Hamiltonian for a particle in an electromagnetic field, using the accelerator coordinate system, with time t as independent variable. He switches to a form more convenient for most purposes using the distance s along the reference orbit as independent variable. In section 2, formulas will be derived for the vector potentials that describe the various lattice components. In sections 3, 4, and 5, special forms of the Hamiltonian will be derived for transverse horizontal and vertical motion, for longitudinal motion, and for synchrobetatron coupling of horizontal and longitudinal motions. Hamiltonians will be expanded to fourth order in the variables.

  6. Indirect quantum tomography of quadratic Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Burgarth, Daniel [Institute for Mathematical Sciences, Imperial College London, London SW7 2PG (United Kingdom); Maruyama, Koji; Nori, Franco, E-mail: daniel@burgarth.de, E-mail: kmaruyama@riken.jp [Advanced Science Institute, RIKEN, Wako-shi, Saitama 351-0198 (Japan)

    2011-01-15

    A number of many-body problems can be formulated using Hamiltonians that are quadratic in the creation and annihilation operators. Here, we show how such quadratic Hamiltonians can be efficiently estimated indirectly, employing very few resources. We found that almost all the properties of the Hamiltonian are determined by its surface and that these properties can be measured even if the system can only be initialized to a mixed state. Therefore, our method can be applied to various physical models, with important examples including coupled nano-mechanical oscillators, hopping fermions in optical lattices and transverse Ising chains.

  7. Equivalence of ADM Hamiltonian and Effective Field Theory approaches at next-to-next-to-leading order spin1-spin2 coupling of binary inspirals

    Energy Technology Data Exchange (ETDEWEB)

    Levi, Michele [Institut d' Astrophysique de Paris, Université Pierre et Marie Curie, CNRS-UMR 7095, 98 bis Boulevard Arago, 75014 Paris (France); Steinhoff, Jan, E-mail: michele.levi@upmc.fr, E-mail: jan.steinhoff@ist.utl.pt [Centro Multidisciplinar de Astrofisica, Instituto Superior Tecnico, Universidade de Lisboa, Avenida Rovisco Pais 1, 1049-001 Lisboa (Portugal)

    2014-12-01

    The next-to-next-to-leading order spin1-spin2 potential for an inspiralling binary, that is essential for accuracy to fourth post-Newtonian order, if both components in the binary are spinning rapidly, has been recently derived independently via the ADM Hamiltonian and the Effective Field Theory approaches, using different gauges and variables. Here we show the complete physical equivalence of the two results, thereby we first prove the equivalence of the ADM Hamiltonian and the Effective Field Theory approaches at next-to-next-to-leading order with the inclusion of spins. The main difficulty in the spinning sectors, which also prescribes the manner in which the comparison of the two results is tackled here, is the existence of redundant unphysical spin degrees of freedom, associated with the spin gauge choice of a point within the extended spinning object for its representative worldline. After gauge fixing and eliminating the unphysical degrees of freedom of the spin and its conjugate at the level of the action, we arrive at curved spacetime generalizations of the Newton-Wigner variables in closed form, which can also be used to obtain further Hamiltonians, based on an Effective Field Theory formulation and computation. Finally, we make use of our validated result to provide gauge invariant relations among the binding energy, angular momentum, and orbital frequency of an inspiralling binary with generic compact spinning components to fourth post-Newtonian order, including all known sectors up to date.

  8. Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

    Science.gov (United States)

    Chen, Zhenhua; Hoffmann, Mark R

    2012-07-07

    A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4

  9. Renormalization of Hamiltonian QCD

    International Nuclear Information System (INIS)

    Andrasi, A.; Taylor, John C.

    2009-01-01

    We study to one-loop order the renormalization of QCD in the Coulomb gauge using the Hamiltonian formalism. Divergences occur which might require counter-terms outside the Hamiltonian formalism, but they can be cancelled by a redefinition of the Yang-Mills electric field.

  10. Magnetic field line Hamiltonian

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1984-03-01

    The magnetic field line Hamiltonian and the associated canonical form for the magnetic field are important concepts both for understanding toroidal plasma physics and for practical calculations. A number of important properties of the canonical or Hamiltonian representation are derived and their importance is explained

  11. Geometry of Hamiltonian chaos

    DEFF Research Database (Denmark)

    Horwitz, Lawrence; Zion, Yossi Ben; Lewkowicz, Meir

    2007-01-01

    The characterization of chaotic Hamiltonian systems in terms of the curvature associated with a Riemannian metric tensor in the structure of the Hamiltonian is extended to a wide class of potential models of standard form through definition of a conformal metric. The geodesic equations reproduce ...

  12. Magnetic field line Hamiltonian

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1985-02-01

    The basic properties of the Hamiltonian representation of magnetic fields in canonical form are reviewed. The theory of canonical magnetic perturbation theory is then developed and applied to the time evolution of a magnetic field embedded in a toroidal plasma. Finally, the extension of the energy principle to tearing modes, utilizing the magnetic field line Hamiltonian, is outlined

  13. Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.

    Science.gov (United States)

    Myhre, Rolf H; Coriani, Sonia; Koch, Henrik

    2016-06-14

    Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high-energy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core-valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.

  14. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

    International Nuclear Information System (INIS)

    Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.

    2012-01-01

    Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA

  15. Relativistic coupled-cluster calculations of 20Ne, 40Ar, 84Kr, and 129Xe: Correlation energies and dipole polarizabilities

    International Nuclear Information System (INIS)

    Mani, B. K.; Angom, D.; Latha, K. V. P.

    2009-01-01

    We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.

  16. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  17. Phase models and clustering in networks of oscillators with delayed coupling

    Science.gov (United States)

    Campbell, Sue Ann; Wang, Zhen

    2018-01-01

    We consider a general model for a network of oscillators with time delayed coupling where the coupling matrix is circulant. We use the theory of weakly coupled oscillators to reduce the system of delay differential equations to a phase model where the time delay enters as a phase shift. We use the phase model to determine model independent existence and stability results for symmetric cluster solutions. Our results extend previous work to systems with time delay and a more general coupling matrix. We show that the presence of the time delay can lead to the coexistence of multiple stable clustering solutions. We apply our analytical results to a network of Morris Lecar neurons and compare these results with numerical continuation and simulation studies.

  18. Perturbation theory of effective Hamiltonians

    International Nuclear Information System (INIS)

    Brandow, B.H.

    1975-01-01

    This paper constitutes a review of the many papers which have used perturbation theory to derive ''effective'' or ''model'' Hamiltonians. It begins with a brief review of nondegenerate and non-many-body perturbation theory, and then considers the degenerate but non-many-body problem in some detail. It turns out that the degenerate perturbation problem is not uniquely defined, but there are some practical criteria for choosing among the various possibilities. Finally, the literature dealing with the linked-cluster aspects of open-shell many-body systems is reviewed. (U.S.)

  19. Diagonalization of Hamiltonian; Diagonalization of Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Garrido, L M; Pascual, P

    1960-07-01

    We present a general method to diagonalized the Hamiltonian of particles of arbitrary spin. In particular we study the cases of spin 0,1/2, 1 and see that for spin 1/2 our transformation agrees with Foldy's and obtain the expression for different observables for particles of spin C and 1 in the new representation. (Author) 7 refs.

  20. Entangled states decoherence in coupled molecular spin clusters

    Science.gov (United States)

    Troiani, Filippo; Szallas, Attila; Bellini, Valerio; Affronte, Marco

    2010-03-01

    Localized electron spins in solid-state systems are widely investigated as potential building blocks of quantum devices and computers. While most efforts in the field have been focused on semiconductor low-dimensional structures, molecular antiferromagnets were recently recognized as alternative implementations of effective few-level spin systems. Heterometallic, Cr-based spin rings behave as effective spin-1/2 systems at low temperature and show long decoherence times [1]; besides, they can be chemically linked and magnetically coupled in a controllable fascion [2]. Here, we theoretically investigate the decoherence of the Bell states in such ring dimers, resulting from hyperfine interactions with nuclear spins. Based on a microscopic description of the molecules [3], we simulate the effect of inhomogeneous broadening, spectral diffusion and electron-nuclear entanglement on the electron-spin coherence, estimating the role of the different nuclei (and of possible chemical substitutions), as well as the effect of simple spin-echo sequences. References: [1] F. Troiani, et al., Phys. Rev. Lett. 94, 207208 (2005). [2] G. A. Timco, S: Carretta, F. Troiani et al., Nature Nanotech. 4, 173 (2009). [3] F. Troiani, V. Bellini, and M. Affronte, Phys. Rev. B 77, 054428 (2008).

  1. Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method

    Czech Academy of Sciences Publication Activity Database

    Demel, Ondřej; Kedžuch, S.; Noga, J.; Pittner, Jiří

    2013-01-01

    Roč. 111, 16-17 (2013), s. 2477-2488 ISSN 0026-8976 R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : explicitly correlated * coupled cluster * multireference Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.642, year: 2013

  2. Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

    Czech Academy of Sciences Publication Activity Database

    Brabec, Jiří; Bhaskaran-Neir, K.; Govind, N.; Pittner, Jiří

    2012-01-01

    Roč. 137, č. 17 (2012), s. 171101 ISSN 0021-9606 R&D Projects: GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : coupled cluster calculations * electron correlations * excited states Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.164, year: 2012

  3. A Coupled User Clustering Algorithm Based on Mixed Data for Web-Based Learning Systems

    Directory of Open Access Journals (Sweden)

    Ke Niu

    2015-01-01

    Full Text Available In traditional Web-based learning systems, due to insufficient learning behaviors analysis and personalized study guides, a few user clustering algorithms are introduced. While analyzing the behaviors with these algorithms, researchers generally focus on continuous data but easily neglect discrete data, each of which is generated from online learning actions. Moreover, there are implicit coupled interactions among the data but are frequently ignored in the introduced algorithms. Therefore, a mass of significant information which can positively affect clustering accuracy is neglected. To solve the above issues, we proposed a coupled user clustering algorithm for Wed-based learning systems by taking into account both discrete and continuous data, as well as intracoupled and intercoupled interactions of the data. The experiment result in this paper demonstrates the outperformance of the proposed algorithm.

  4. Experimental observation of chimera and cluster states in a minimal globally coupled network

    Energy Technology Data Exchange (ETDEWEB)

    Hart, Joseph D. [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States); Department of Physics, University of Maryland, College Park, Maryland 20742 (United States); Bansal, Kanika [Department of Mathematics, University at Buffalo, SUNY Buffalo, New York 14260 (United States); US Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Murphy, Thomas E. [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States); Department of Electrical and Computer Engineering, University of Maryland, College Park, Maryland 20742 (United States); Roy, Rajarshi [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States); Department of Physics, University of Maryland, College Park, Maryland 20742 (United States); Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742 (United States)

    2016-09-15

    A “chimera state” is a dynamical pattern that occurs in a network of coupled identical oscillators when the symmetry of the oscillator population is broken into synchronous and asynchronous parts. We report the experimental observation of chimera and cluster states in a network of four globally coupled chaotic opto-electronic oscillators. This is the minimal network that can support chimera states, and our study provides new insight into the fundamental mechanisms underlying their formation. We use a unified approach to determine the stability of all the observed partially synchronous patterns, highlighting the close relationship between chimera and cluster states as belonging to the broader phenomenon of partial synchronization. Our approach is general in terms of network size and connectivity. We also find that chimera states often appear in regions of multistability between global, cluster, and desynchronized states.

  5. Effective hamiltonian within the microscopic unitary nuclear model

    International Nuclear Information System (INIS)

    Avramenko, V.I.; Blokhin, A.L.

    1989-01-01

    Within the microscopic version of the unitary collective model with the horizontal mixing the effective Hamiltonian for 18 O and 18 Ne nuclei is constructed. The algebraic structure of the Hamiltonian is compared to the familiar phenomenological ones with the SU(3)-mixing terms which describe the coupled rotational and vibrational spectra. The Hamiltonian, including central nuclear and Coulomb interaction, is diagonalized on the basis of three SU(3) irreducible representations with two orbital symmetries. 32 refs.; 2 figs.; 4 tabs

  6. Phase transitions in the Hubbard Hamiltonian

    International Nuclear Information System (INIS)

    Chaves, C.M.; Lederer, P.; Gomes, A.A.

    1977-05-01

    Phase transition in the isotropic non-degenerate Hubbard Hamiltonian within the renormalization group techniques is studied, using the epsilon = 4 - d expansion to first order in epsilon. The functional obtained from the Hubbard Hamiltonian displays full rotation symmetry and describes two coupled fields: a vector spin field, with n components and a non-soft scalar charge field. This coupling is pure imaginary, which has interesting consequences on the critical properties of this coupled field system. The effect of simple constraints imposed on the charge field is considered. The relevance of the coupling between the fields in producing Fisher renormalization of the critical exponents is discussed. The possible singularities introduced in the charge-charge correlation function by the coupling are also discussed

  7. Predictive coupled-cluster isomer orderings for some Si{sub n}C{sub m} (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

    Energy Technology Data Exchange (ETDEWEB)

    Byrd, Jason N., E-mail: byrd.jason@ensco.com [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); ENSCO, Inc., 4849 North Wickham Road, Melbourne, Florida 32940 (United States); Lutz, Jesse J., E-mail: jesse.lutz.ctr@afit.edu; Jin, Yifan; Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J., E-mail: rodbartl@ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); Montgomery, John A. [Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States); Duan, Xiaofeng F. [Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Air Force Research Laboratory DoD Supercomputing Resource Center, Wright-Patterson Air Force Base, Ohio 45433 (United States); Burggraf, Larry W. [Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Sanders, Beverly A. [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); Department of Computer and Information Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-14

    The accurate determination of the preferred Si{sub 12}C{sub 12} isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC{sub 3} to Si{sub 12}C{sub 12}. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si{sub 12}C{sub 12} isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.

  8. Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

    International Nuclear Information System (INIS)

    Byrd, Jason N.; Lutz, Jesse J.; Jin, Yifan; Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.; Montgomery, John A.; Duan, Xiaofeng F.; Burggraf, Larry W.; Sanders, Beverly A.

    2016-01-01

    The accurate determination of the preferred Si 12 C 12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC 3 to Si 12 C 12 . It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si 12 C 12 isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.

  9. Modelling chaotic Hamiltonian systems as a Markov Chain ...

    African Journals Online (AJOL)

    The behaviour of chaotic Hamiltonian system has been characterised qualitatively in recent times by its appearance on the Poincaré section and quantitatively by the Lyapunov exponent. Studying the dynamics of the two chaotic Hamiltonian systems: the Henon-Heiles system and non-linearly coupled oscillators as their ...

  10. Spectral and resonance properties of the Smilansky Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Exner, Pavel [Department of Theoretical Physics, Nuclear Physics Institute, Czech Academy of Sciences, 25068 Řež near Prague (Czech Republic); Doppler Institute for Mathematical Physics and Applied Mathematics, Czech Technical University, Břehová 7, 11519 Prague (Czech Republic); Lotoreichik, Vladimir [Department of Theoretical Physics, Nuclear Physics Institute, Czech Academy of Sciences, 25068 Řež near Prague (Czech Republic); Tater, Miloš, E-mail: tater@ujf.cas.cz [Department of Theoretical Physics, Nuclear Physics Institute, Czech Academy of Sciences, 25068 Řež near Prague (Czech Republic)

    2017-02-26

    We analyze the Hamiltonian proposed by Smilansky to describe irreversible dynamics in quantum graphs and studied further by Solomyak and others. We derive a weak-coupling asymptotics of the ground state and add new insights by finding the discrete spectrum numerically in the subcritical case. Furthermore, we show that the model then has a rich resonance structure. - Highlights: • We derive conditions on bound states and on resonances of the Smilansky Hamiltonian. • Using these conditions we find numerically discrete spectrum and resonances of this Hamiltonian. • Our numerical tests confirm known properties of the Hamiltonian and allow us to conjecture new ones.

  11. Pulse-coupled mixed-mode oscillators: Cluster states and extreme noise sensitivity

    Science.gov (United States)

    Karamchandani, Avinash J.; Graham, James N.; Riecke, Hermann

    2018-04-01

    Motivated by rhythms in the olfactory system of the brain, we investigate the synchronization of all-to-all pulse-coupled neuronal oscillators exhibiting various types of mixed-mode oscillations (MMOs) composed of sub-threshold oscillations (STOs) and action potentials ("spikes"). We focus particularly on the impact of the delay in the interaction. In the weak-coupling regime, we reduce the system to a Kuramoto-type equation with non-sinusoidal phase coupling and the associated Fokker-Planck equation. Its linear stability analysis identifies the appearance of various cluster states. Their type depends sensitively on the delay and the width of the pulses. Interestingly, long delays do not imply slow population rhythms, and the number of emerging clusters only loosely depends on the number of STOs. Direct simulations of the oscillator equations reveal that for quantitative agreement of the weak-coupling theory the coupling strength and the noise have to be extremely small. Even moderate noise leads to significant skipping of STO cycles, which can enhance the diffusion coefficient in the Fokker-Planck equation by two orders of magnitude. Introducing an effective diffusion coefficient extends the range of agreement significantly. Numerical simulations of the Fokker-Planck equation reveal bistability and solutions with oscillatory order parameters that result from nonlinear mode interactions. These are confirmed in simulations of the full spiking model.

  12. Nonequilibrium dynamics of polariton entanglement in a cluster of coupled traps

    Energy Technology Data Exchange (ETDEWEB)

    Quiroga, L [Departamento de Fisica, Universidad de Los Andes, A.A.4976, Bogota D.C. (Colombia); Tejedor, C, E-mail: lquiroga@uniandes.edu.c [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Cantoblanco, E-28049, Madrid (Spain)

    2009-05-01

    We study in detail the generation and relaxation of quantum coherences (entanglement) in a system of coupled polariton traps. By exploiting a Lie algebraic based super-operator technique we provide an analytical exact solution for the Markovian dissipative dynamics (Master equation) of such system which is valid for arbitrary cluster size, polariton-polariton interaction strength, temperature and initial state. Based on the exact solution of the Master equation at T = OK, we discuss how dissipation affects the quantum entanglement dynamics of coupled polariton systems.

  13. Renormalization of Hamiltonians

    International Nuclear Information System (INIS)

    Glazek, S.D.; Wilson, K.G.

    1993-01-01

    This paper presents a new renormalization procedure for Hamiltonians such as those of light-front field theory. The bare Hamiltonian with an arbitrarily large, but finite cutoff, is transformed by a specially chosen similarity transformation. The similarity transformation has two desirable features. First, the transformed Hamiltonian is band diagonal: in particular, all matrix elements vanish which would otherwise have caused transitions with big energy jumps, such as from a state of bounded energy to a state with an energy of the order of the cutoff. At the same time, neither the similarity transformation nor the transformed Hamiltonian, computed in perturbation theory, contain vanishing or near-vanishing energy denominators. Instead, energy differences in denominators can be replaced by energy sums for purposes of order of magnitude estimates needed to determine cutoff dependences. These two properties make it possible to determine relatively easily the list of counterterms needed to obtain finite low energy results (such as for eigenvalues). A simple model Hamiltonian is discussed to illustrate the method

  14. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo; Govind, Niranjan; Apra, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol

    2017-02-03

    In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.

  15. Fourth-order perturbative extension of the single-double excitation coupled-cluster method

    International Nuclear Information System (INIS)

    Derevianko, Andrei; Emmons, Erik D.

    2002-01-01

    Fourth-order many-body corrections to matrix elements for atoms with one valence electron are derived. The obtained diagrams are classified using coupled-cluster-inspired separation into contributions from n-particle excitations from the lowest-order wave function. The complete set of fourth-order diagrams involves only connected single, double, and triple excitations and disconnected quadruple excitations. Approximately half of the fourth-order diagrams are not accounted for by the popular coupled-cluster method truncated at single and double excitations (CCSD). Explicit formulas are tabulated for the entire set of fourth-order diagrams missed by the CCSD method and its linearized version, i.e., contributions from connected triple and disconnected quadruple excitations. A partial summation scheme of the derived fourth-order contributions to all orders of perturbation theory is proposed

  16. Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

    Science.gov (United States)

    Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.

    2018-02-01

    Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.

  17. Communication: Biological applications of coupled-cluster frozen-density embedding

    Science.gov (United States)

    Heuser, Johannes; Höfener, Sebastian

    2018-04-01

    We report the implementation of the Laplace-transform scaled opposite-spin (LT-SOS) resolution-of-the-identity second-order approximate coupled-cluster singles and doubles (RICC2) combined with frozen-density embedding for excitation energies and molecular properties. In the present work, we furthermore employ the Hartree-Fock density for the interaction energy leading to a simplified Lagrangian which is linear in the Lagrangian multipliers. This approximation has the key advantage of a decoupling of the coupled-cluster amplitude and multipliers, leading also to a significant reduction in computation time. Using the new simplified Lagrangian in combination with efficient wavefunction models such as RICC2 or LT-SOS-RICC2 and density-functional theory (DFT) for the environment molecules (CC2-in-DFT) enables the efficient study of biological applications such as the rhodopsin and visual cone pigments using ab initio methods as routine applications.

  18. Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

    Science.gov (United States)

    Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

    2018-04-01

    Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

  19. Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei

    International Nuclear Information System (INIS)

    Horoi, M.; Gour, J. R.; Wloch, M.; Lodriguito, M. D.; Brown, B. A.; Piecuch, P.

    2007-01-01

    We compare coupled-cluster (CC) and configuration-interaction (CI) results for 56 Ni obtained in the pf-shell basis, focusing on practical CC approximations that can be applied to systems with dozens or hundreds of correlated fermions. The weight of the reference state and the strength of correlation effects are controlled by the gap between the f 7/2 orbit and the f 5/2 , p 3/2 , p 1/2 orbits. Independent of the gap, the CC method with 1p-1h and 2p-2h clusters and a noniterative treatment of 3p-3h clusters is as accurate as the more demanding CI approach truncated at the 4p-4h level

  20. Analytically continued Fock space multi-reference coupled-cluster theory: Application to the shape resonance

    International Nuclear Information System (INIS)

    Pal, Sourav; Sajeev, Y.; Vaval, Nayana

    2006-01-01

    The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron-atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e - -C 2 H 4 and e - -Mg

  1. Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

    Energy Technology Data Exchange (ETDEWEB)

    Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

    1992-12-31

    The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.

  2. A quasiparticle-based multi-reference coupled-cluster method.

    Science.gov (United States)

    Rolik, Zoltán; Kállay, Mihály

    2014-10-07

    The purpose of this paper is to introduce a quasiparticle-based multi-reference coupled-cluster (MRCC) approach. The quasiparticles are introduced via a unitary transformation which allows us to represent a complete active space reference function and other elements of an orthonormal multi-reference (MR) basis in a determinant-like form. The quasiparticle creation and annihilation operators satisfy the fermion anti-commutation relations. On the basis of these quasiparticles, a generalization of the normal-ordered operator products for the MR case can be introduced as an alternative to the approach of Mukherjee and Kutzelnigg [Recent Prog. Many-Body Theor. 4, 127 (1995); Mukherjee and Kutzelnigg, J. Chem. Phys. 107, 432 (1997)]. Based on the new normal ordering any quasiparticle-based theory can be formulated using the well-known diagram techniques. Beyond the general quasiparticle framework we also present a possible realization of the unitary transformation. The suggested transformation has an exponential form where the parameters, holding exclusively active indices, are defined in a form similar to the wave operator of the unitary coupled-cluster approach. The definition of our quasiparticle-based MRCC approach strictly follows the form of the single-reference coupled-cluster method and retains several of its beneficial properties. Test results for small systems are presented using a pilot implementation of the new approach and compared to those obtained by other MR methods.

  3. Time dependent drift Hamiltonian

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1982-04-01

    The motion of individual charged particles in a given magnetic and an electric fields is discussed. An idea of a guiding center distribution function f is introduced. The guiding center distribution function is connected to the asymptotic Hamiltonian through the drift kinetic equation. The general non-stochastic magnetic field can be written in a contravariant and a covariant forms. The drift Hamiltonian is proposed, and the canonical gyroradius is presented. The proposed drift Hamiltonian agrees with Alfven's drift velocity to lowest non-vanishing order in the gyroradius. The relation between the exact, time dependent equations of motion and the guiding center equation is clarified by a Lagrangian analysis. The deduced Lagrangian represents the drift motion. (Kato, T.)

  4. Lagrangian and Hamiltonian dynamics

    CERN Document Server

    Mann, Peter

    2018-01-01

    An introductory textbook exploring the subject of Lagrangian and Hamiltonian dynamics, with a relaxed and self-contained setting. Lagrangian and Hamiltonian dynamics is the continuation of Newton's classical physics into new formalisms, each highlighting novel aspects of mechanics that gradually build in complexity to form the basis for almost all of theoretical physics. Lagrangian and Hamiltonian dynamics also acts as a gateway to more abstract concepts routed in differential geometry and field theories and can be used to introduce these subject areas to newcomers. Journeying in a self-contained manner from the very basics, through the fundamentals and onwards to the cutting edge of the subject, along the way the reader is supported by all the necessary background mathematics, fully worked examples, thoughtful and vibrant illustrations as well as an informal narrative and numerous fresh, modern and inter-disciplinary applications. The book contains some unusual topics for a classical mechanics textbook. Mo...

  5. The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.

    Science.gov (United States)

    Xu, Enhua; Li, Shuhua

    2015-03-07

    An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.

  6. Noncanonical Hamiltonian methods in plasma dynamics

    International Nuclear Information System (INIS)

    Kaufman, A.N.

    1982-01-01

    A Hamiltonian approach to plasma dynamics is described. The Poisson bracket of two observables g 1 and g 2 is given by using an antisymmetric tensor J, and must satisfy the Jacobi condition. The J can be obtained by elementary tensor analysis. The evolution in time of an observable g is given in terms of the Poisson bracket and a Hamiltonian H(Z). The guiding-center description of particle motion was presented by Littlejohn. The ponderomotive drift and force, the wave-induced oscillation-center velocity, and the gyrofrequency shift are obtained. The Lie transform yields the wave-induced increment to the gyromomentum. In the coulomb model for a Vlasov system, the dynamical variable is the Vlasov distribution f(z). The Hamiltonian functional and the Poisson bracket are obtained. The coupling of f(z) to the Maxwell field appears in the Poisson bracket. The evolution equation yields the Vlasov-Maxwell system. (Kato, T.)

  7. Linked cluster expansion in the SU(2) lattice Higgs model at strong gauge coupling

    International Nuclear Information System (INIS)

    Wagner, C.E.M.

    1989-01-01

    A linked cluster expansion is developed for the β=0 limit of the SU(2) Higgs model. This method, when combined with strong gauge coupling expansions, is used to obtain the phase transition surface and the behaviour of scalar and vector masses in the lattice regularized theory. The method, in spite of the low order of truncation of the series applied, gives a reasonable agreement with Monte Carlo data for the phase transition surface and a qualitatively good picture of the behaviour of Higgs, glueball and gauge vector boson masses, in the strong coupling limit. Some limitations of the method are discussed, and an intuitive picture of the different behaviour for small and large bare self-coupling λ is given. (orig.)

  8. Time-dependent risks of cancer clustering among couples: a nationwide population-based cohort study in Taiwan.

    Science.gov (United States)

    Wang, Jong-Yi; Liang, Yia-Wen; Yeh, Chun-Chen; Liu, Chiu-Shong; Wang, Chen-Yu

    2018-02-21

    Spousal clustering of cancer warrants attention. Whether the common environment or high-age vulnerability determines cancer clustering is unclear. The risk of clustering in couples versus non-couples is undetermined. The time to cancer clustering after the first cancer diagnosis is yet to be reported. This study investigated cancer clustering over time among couples by using nationwide data. A cohort of 5643 married couples in the 2002-2013 Taiwan National Health Insurance Research Database was identified and randomly matched with 5643 non-couple pairs through dual propensity score matching. Factors associated with clustering (both spouses with tumours) were analysed by using the Cox proportional hazard model. Propensity-matched analysis revealed that the risk of clustering of all tumours among couples (13.70%) was significantly higher than that among non-couples (11.84%) (OR=1.182, 95% CI 1.058 to 1.321, P=0.0031). The median time to clustering of all tumours and of malignant tumours was 2.92 and 2.32 years, respectively. Risk characteristics associated with clustering included high age and comorbidity. Shared environmental factors among spouses might be linked to a high incidence of cancer clustering. Cancer incidence in one spouse may signal cancer vulnerability in the other spouse. Promoting family-oriented cancer care in vulnerable families and preventing shared lifestyle risk factors for cancer are suggested. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  9. Effective magnetic Hamiltonians

    Czech Academy of Sciences Publication Activity Database

    Drchal, Václav; Kudrnovský, Josef; Turek, I.

    2013-01-01

    Roč. 26, č. 5 (2013), s. 1997-2000 ISSN 1557-1939 R&D Projects: GA ČR GA202/09/0775 Institutional support: RVO:68378271 Keywords : effective magnetic Hamiltonian * ab initio * magnetic structure Subject RIV: BE - Theoretical Physics Impact factor: 0.930, year: 2013

  10. Four-cluster chimera state in non-locally coupled phase oscillator systems with an external potential

    International Nuclear Information System (INIS)

    Zhu Yun; Zheng Zhi-Gang; Yang Jun-Zhong

    2013-01-01

    Dynamics of a one-dimensional array of non-locally coupled Kuramoto phase oscillators with an external potential is studied. A four-cluster chimera state is observed for the moderate strength of the external potential. Different from the clustered chimera states studied before, the instantaneous frequencies of the oscillators in a synchronized cluster are different in the presence of the external potential. As the strength of the external potential increases, a bifurcation from the two-cluster chimera state to the four-cluster chimera states can be found. These phenomena are well predicted analytically with the help of the Ott—Antonsen ansatz. (general)

  11. Squeezed states from a quantum deformed oscillator Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez, R. [IFLP, CONICET–Department of Mathematics, University of La Plata c.c. 67 1900, La Plata (Argentina); Reboiro, M., E-mail: marta.reboiro@gmail.com [IFLP, CONICET–Department of Physics, University of La Plata c.c. 67 1900, La Plata (Argentina)

    2016-03-11

    The spectrum and the time evolution of a system, which is modeled by a non-hermitian quantum deformed oscillator Hamiltonian, is analyzed. The proposed Hamiltonian is constructed from a non-standard realization of the algebra of Heisenberg. We show that, for certain values of the coupling constants and for a range of values of the deformation parameter, the deformed Hamiltonian is a pseudo-hermitic Hamiltonian. We explore the conditions under which the Hamiltonian is similar to a Swanson Hamiltonian. Also, we show that the lowest eigenstate of the system is a squeezed state. We study the time evolution of the system, for different initial states, by computing the corresponding Wigner functions. - Highlights: • A generalization of the squeezed harmonic oscillator is constructed from a non-standard realization of the Heisenberg algebra. • It is proved that, for certain values of the parameters of the model, the Hamiltonian is a pseudo-hermitian Hamiltonian. • It is shown that the lowest eigenstate of the Hamiltonian is a squeezed state. • The squeezing behavior of the associated Gazeau–Klauder state, as a function of time, is discussed.

  12. Dissipative systems and Bateman's Hamiltonian

    International Nuclear Information System (INIS)

    Pedrosa, I.A.; Baseia, B.

    1983-01-01

    It is shown, by using canonical transformations, that one can construct Bateman's Hamiltonian from a Hamiltonian for a conservative system and obtain a clear physical interpretation which explains the ambiguities emerging from its application to describe dissipative systems. (Author) [pt

  13. Hydrodynamical simulations of coupled and uncoupled quintessence models - II. Galaxy clusters

    Science.gov (United States)

    Carlesi, Edoardo; Knebe, Alexander; Lewis, Geraint F.; Yepes, Gustavo

    2014-04-01

    We study the z = 0 properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average properties of groups and clusters, quantifying their differences in ΛCold Dark Matter (ΛCDM), uncoupled Dark Energy (uDE) and coupled Dark Energy (cDE) cosmologies. In particular, we focus upon radial profiles of the gas density, temperature and pressure, and we also investigate how the standard hydrodynamic equilibrium hypothesis holds in quintessence cosmologies. While we are able to confirm previous results about the distribution of baryons, we also find that the main discrepancy (with differences up to 20 per cent) can be seen in cluster pressure profiles. We then switch attention to individual structures, mapping each halo in quintessence cosmology to its ΛCDM counterpart. We are able to identify a series of small correlations between the coupling in the dark sector and halo spin, triaxiality and virialization ratio. When looking at spin and virialization of dark matter haloes, we find a weak (5 per cent) but systematic deviation in fifth force scenarios from ΛCDM.

  14. A Coupled Hidden Conditional Random Field Model for Simultaneous Face Clustering and Naming in Videos

    KAUST Repository

    Zhang, Yifan

    2016-08-18

    For face naming in TV series or movies, a typical way is using subtitles/script alignment to get the time stamps of the names, and tagging them to the faces. We study the problem of face naming in videos when subtitles are not available. To this end, we divide the problem into two tasks: face clustering which groups the faces depicting a certain person into a cluster, and name assignment which associates a name to each face. Each task is formulated as a structured prediction problem and modeled by a hidden conditional random field (HCRF) model. We argue that the two tasks are correlated problems whose outputs can provide prior knowledge of the target prediction for each other. The two HCRFs are coupled in a unified graphical model called coupled HCRF where the joint dependence of the cluster labels and face name association is naturally embedded in the correlation between the two HCRFs. We provide an effective algorithm to optimize the two HCRFs iteratively and the performance of the two tasks on real-world data set can be both improved.

  15. Wave failure at strong coupling in intracellular C a2 + signaling system with clustered channels

    Science.gov (United States)

    Li, Xiang; Wu, Yuning; Gao, Xuejuan; Cai, Meichun; Shuai, Jianwei

    2018-01-01

    As an important intracellular signal, C a2 + ions control diverse cellular functions. In this paper, we discuss the C a2 + signaling with a two-dimensional model in which the inositol 1,4,5-trisphosphate (I P3 ) receptor channels are distributed in clusters on the endoplasmic reticulum membrane. The wave failure at large C a2 + diffusion coupling is discussed in detail in the model. We show that with varying model parameters the wave failure is a robust behavior with either deterministic or stochastic channel dynamics. We suggest that the wave failure should be a general behavior in inhomogeneous diffusing systems with clustered excitable regions and may occur in biological C a2 + signaling systems.

  16. Cluster synchronization in networks of identical oscillators with α-function pulse coupling.

    Science.gov (United States)

    Chen, Bolun; Engelbrecht, Jan R; Mirollo, Renato

    2017-02-01

    We study a network of N identical leaky integrate-and-fire model neurons coupled by α-function pulses, weighted by a coupling parameter K. Studies of the dynamics of this system have mostly focused on the stability of the fully synchronized and the fully asynchronous splay states, which naturally depends on the sign of K, i.e., excitation vs inhibition. We find that there is also a rich set of attractors consisting of clusters of fully synchronized oscillators, such as fixed (N-1,1) states, which have synchronized clusters of sizes N-1 and 1, as well as splay states of clusters with equal sizes greater than 1. Additionally, we find limit cycles that clarify the stability of previously observed quasiperiodic behavior. Our framework exploits the neutrality of the dynamics for K=0 which allows us to implement a dimensional reduction strategy that simplifies the dynamics to a continuous flow on a codimension 3 subspace with the sign of K determining the flow direction. This reduction framework naturally incorporates a hierarchy of partially synchronized subspaces in which the new attracting states lie. Using high-precision numerical simulations, we describe completely the sequence of bifurcations and the stability of all fixed points and limit cycles for N=2-4. The set of possible attracting states can be used to distinguish different classes of neuron models. For instance from our previous work [Chaos 24, 013114 (2014)CHAOEH1054-150010.1063/1.4858458] we know that of the types of partially synchronized states discussed here, only the (N-1,1) states can be stable in systems of identical coupled sinusoidal (i.e., Kuramoto type) oscillators, such as θ-neuron models. Upon introducing a small variation in individual neuron parameters, the attracting fixed points we discuss here generalize to equivalent fixed points in which neurons need not fire coincidently.

  17. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation

    Science.gov (United States)

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2018-06-01

    In this paper, we present a chain-of-sphere implementation of the external exchange term, the computational bottleneck of coupled-cluster calculations at the singles and doubles level. This implementation is compared to standard molecular orbital, atomic orbital and resolution of identity implementations of the same term within the ORCA package and turns out to be the most efficient one for larger molecules, with a better accuracy than the resolution-of-identity approximation. Furthermore, it becomes possible to perform a canonical CC calculation on a tetramer of nucleobases in 17 days, 20 hours.

  18. Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture.

    Science.gov (United States)

    Aprà, E; Kowalski, K

    2016-03-08

    In this paper we discuss the implementation of multireference coupled-cluster formalism with singles, doubles, and noniterative triples (MRCCSD(T)), which is capable of taking advantage of the processing power of the Intel Xeon Phi coprocessor. We discuss the integration of two levels of parallelism underlying the MRCCSD(T) implementation with computational kernels designed to offload the computationally intensive parts of the MRCCSD(T) formalism to Intel Xeon Phi coprocessors. Special attention is given to the enhancement of the parallel performance by task reordering that has improved load balancing in the noniterative part of the MRCCSD(T) calculations. We also discuss aspects regarding efficient optimization and vectorization strategies.

  19. Study of coupled-cluster correlations on electromagnetic transitions and hyperfine structure constants of W VI

    International Nuclear Information System (INIS)

    Bhowmik, Anal; Majumder, Sonjoy; Roy, Sourav; Dutta, Narendra Nath

    2017-01-01

    This work presents precise calculations of important electromagnetic transition amplitudes along with details of their many-body correlations using the relativistic coupled-cluster method. Studies of hyperfine interaction constants, useful for plasma diagnostics, with this correlation exhaustive many-body approach, are another important area of this work. The calculated oscillator strengths of allowed transitions, amplitudes of forbidden transitions and lifetimes are compared with the other theoretical results wherever available and they show a good agreement. Hyperfine constants of different isotopes of W VI, presented in this paper, will be helpful in gaining an accurate picture of the abundances of this element in different astronomical bodies. (paper)

  20. Complex Hamiltonian Dynamics

    CERN Document Server

    Bountis, Tassos

    2012-01-01

    This book introduces and explores modern developments in the well established field of Hamiltonian dynamical systems. It focuses on high degree-of-freedom systems and the transitional regimes between regular and chaotic motion. The role of nonlinear normal modes is highlighted and the importance of low-dimensional tori in the resolution of the famous FPU paradox is emphasized. Novel powerful numerical methods are used to study localization phenomena and distinguish order from strongly and weakly chaotic regimes. The emerging hierarchy of complex structures in such regimes gives rise to particularly long-lived patterns and phenomena called quasi-stationary states, which are explored in particular in the concrete setting of one-dimensional Hamiltonian lattices and physical applications in condensed matter systems.  The self-contained and pedagogical approach is blended with a unique balance between mathematical rigor, physics insights and concrete applications. End of chapter exercises and (more demanding) res...

  1. Noncanonical Hamiltonian mechanics

    International Nuclear Information System (INIS)

    Litteljohn, R.G.

    1986-01-01

    Noncanonical variables in Hamiltonian mechanics were first used by Lagrange in 1808. In spite of this, most work in Hamiltonian mechanics has been carried out in canonical variables, up to this day. One reason for this is that noncanonical coordinates are seldom needed for mechanical problems based on Lagrangians of the form L = T - V, where T is the kinetic energy and V is the potential energy. Of course, such Lagrangians arise naturally in celestial mechanics, and as a result they form the paradigms of nineteenth-century mechanics and have become enshrined in all the mechanics textbooks. Certain features of modern problems, however, lead to the use of noncanonical coordinates. Among these are issues of gauge invariance and singular Lagrange a Poisson structures. In addition, certain problems, like the flow of magnetic-field lines in physical space, are naturally formulated in terms of noncanonical coordinates. None of these features is present in the nineteenth-century paradigms of mechanics, but they do arise in problems involving particle motion in the presence of magnetic fields. For example, the motion of a particle in an electromagnetic wave is an important one in plasma physics, but the usual Hamiltonian formulation is gauge dependent. For this problem, noncanonical approaches based on Lagrangians in phase space lead to powerful computational techniques which are gauge invariant. In the limit of strong magnetic fields, particle motion becomes 'guiding-center motion'. Guiding-center motion is also best understood in terms of noncanonical coordinates. Finally the flow of magnetic-field lines through physical space is a Hamiltonian system which is best understood with noncanonical coordinates. No doubt many more systems will arise in the future for which these noncanonical techniques can be applied. (author)

  2. Instability in Hamiltonian systems

    Directory of Open Access Journals (Sweden)

    A. Pumarino

    2005-11-01

    Besides proving the existence of Arnold diffusion for a new family of three degrees of freedom Hamiltonian systems, another goal of this book is not only to show how Arnold-like results can be extended to substantially larger sets of parameters, but also how to obtain effective estimates on the splitting of separatrices size when the frequency of the perturbation belongs to open real sets.

  3. Discrete variational Hamiltonian mechanics

    International Nuclear Information System (INIS)

    Lall, S; West, M

    2006-01-01

    The main contribution of this paper is to present a canonical choice of a Hamiltonian theory corresponding to the theory of discrete Lagrangian mechanics. We make use of Lagrange duality and follow a path parallel to that used for construction of the Pontryagin principle in optimal control theory. We use duality results regarding sensitivity and separability to show the relationship between generating functions and symplectic integrators. We also discuss connections to optimal control theory and numerical algorithms

  4. Approximate symmetries of Hamiltonians

    Science.gov (United States)

    Chubb, Christopher T.; Flammia, Steven T.

    2017-08-01

    We explore the relationship between approximate symmetries of a gapped Hamiltonian and the structure of its ground space. We start by considering approximate symmetry operators, defined as unitary operators whose commutators with the Hamiltonian have norms that are sufficiently small. We show that when approximate symmetry operators can be restricted to the ground space while approximately preserving certain mutual commutation relations. We generalize the Stone-von Neumann theorem to matrices that approximately satisfy the canonical (Heisenberg-Weyl-type) commutation relations and use this to show that approximate symmetry operators can certify the degeneracy of the ground space even though they only approximately form a group. Importantly, the notions of "approximate" and "small" are all independent of the dimension of the ambient Hilbert space and depend only on the degeneracy in the ground space. Our analysis additionally holds for any gapped band of sufficiently small width in the excited spectrum of the Hamiltonian, and we discuss applications of these ideas to topological quantum phases of matter and topological quantum error correcting codes. Finally, in our analysis, we also provide an exponential improvement upon bounds concerning the existence of shared approximate eigenvectors of approximately commuting operators under an added normality constraint, which may be of independent interest.

  5. Partial quantization of Lagrangian-Hamiltonian systems

    International Nuclear Information System (INIS)

    Amaral, C.M. do; Soares Filho, P.C.

    1979-05-01

    A classical variational principle is constructed in the Weiss form, for dynamical systems with support spaces of the configuration-phase kind. This extended principle rules the dynamics of classical systems, partially Hamiltonian, in interaction with Lagrangean parameterized subsidiary dynamics. The variational family of equations obtained, consists of an equation of the Hamilton-Jacobi type, coupled to a family of differential equations of the Euler-Lagrange form. The basic dynamical function appearing in the equations is a function of the Routh kind. By means of an ansatz induced by the variationally obtained family, a generalized set of equation, is proposed constituted by a wave equation of Schroedinger type, coupled to a family of equations formaly analog to those Euler-Lagrange equations. A basic operator of Routh type appears in our generalized set of equations. This operator describes the interaction between a quantized Hamiltonian dynamics, with a parameterized classical Lagrangean dynamics in semi-classical closed models. (author) [pt

  6. Cluster Synchronization of Diffusively Coupled Nonlinear Systems: A Contraction-Based Approach

    Science.gov (United States)

    Aminzare, Zahra; Dey, Biswadip; Davison, Elizabeth N.; Leonard, Naomi Ehrich

    2018-04-01

    Finding the conditions that foster synchronization in networked nonlinear systems is critical to understanding a wide range of biological and mechanical systems. However, the conditions proved in the literature for synchronization in nonlinear systems with linear coupling, such as has been used to model neuronal networks, are in general not strict enough to accurately determine the system behavior. We leverage contraction theory to derive new sufficient conditions for cluster synchronization in terms of the network structure, for a network where the intrinsic nonlinear dynamics of each node may differ. Our result requires that network connections satisfy a cluster-input-equivalence condition, and we explore the influence of this requirement on network dynamics. For application to networks of nodes with FitzHugh-Nagumo dynamics, we show that our new sufficient condition is tighter than those found in previous analyses that used smooth or nonsmooth Lyapunov functions. Improving the analytical conditions for when cluster synchronization will occur based on network configuration is a significant step toward facilitating understanding and control of complex networked systems.

  7. Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

    Science.gov (United States)

    Wladyslawski, Mark; Nooijen, Marcel

    The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit

  8. Quantization of non-Hamiltonian physical systems

    International Nuclear Information System (INIS)

    Bolivar, A.O.

    1998-09-01

    We propose a general method of quantization of non-Hamiltonian physical systems. Applying it, for example, to a dissipative system coupled to a thermal reservoir described by the Fokker-Planck equation, we are able to obtain the Caldeira-Leggett master equation, the non-linear Schroedinger-Langevin equation and Caldirola-Kanai equation (with an additional term), as particular cases. (author)

  9. Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

    International Nuclear Information System (INIS)

    Shen Jun; Piecuch, Piotr

    2012-01-01

    Graphical abstract: The key ideas behind biorthogonal moment expansions in coupled-cluster theory are discussed. Methods that enable merging active-space and renormalized coupled-cluster approaches are proposed and tested. Abstract: After reviewing recent progress in the area of the development of coupled-cluster (CC) methods for quasi-degenerate electronic states that are characterized by stronger non-dynamical correlation effects, including new generations of single- and multi-reference approaches that can handle bond breaking and excited states dominated by many-electron transitions, and after discussing the key elements of the left-eigenstate completely renormalized (CR) CC and equation-of-motion (EOM) CC methods, and the underlying biorthogonal method of moments of CC (MMCC) equations [P. Piecuch, M. Włoch, J. Chem. Phys. 123 (2005) 224105; P. Piecuch, M. Włoch, J.R. Gour, A. Kinal, Chem. Phys. Lett. 418 (2006) 467; M. Włoch, M.D. Lodriguito, P. Piecuch, J.R. Gour, Mol. Phys. 104 (2006) 2149], it is argued that it is beneficial to merge the CR-CC/EOMCC and active-space CC/EOMCC [P. Piecuch, Mol. Phys. 108 (2010) 2987, and references therein] theories into a single formalism. In order to accomplish this goal, the biorthogonal MMCC theory, which provides compact many-body expansions for the differences between the full configuration interaction and CC or, in the case of excited states, EOMCC energies, obtained using conventional truncation schemes in the cluster operator T and excitation operator R μ , is generalized, so that one can correct the CC/EOMCC energies obtained with arbitrary truncations in T and R μ for the selected many-electron correlation effects of interest. The resulting moment expansions, defining the new, Flexible MMCC (Flex-MMCC) formalism, and the ensuing CC(P; Q) hierarchy, proposed in the present work, enable one to correct energies obtained in the active-space CC and EOMCC calculations, in which one selects higher many

  10. Greenberger-Horne-Zeilinger States and Few-Body Hamiltonians

    Science.gov (United States)

    Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio; Pepe, Francesco V.

    2011-12-01

    The generation of Greenberger-Horne-Zeilinger (GHZ) states is a crucial problem in quantum information. We derive general conditions for obtaining GHZ states as eigenstates of a Hamiltonian. We find that a necessary condition for an n-qubit GHZ state to be a nondegenerate eigenstate of a Hamiltonian is the presence of m-qubit couplings with m≥[(n+1)/2]. Moreover, we introduce a Hamiltonian with a GHZ eigenstate and derive sufficient conditions for the removal of the degeneracy.

  11. Hamiltonian reduction and supersymmetric mechanics with Dirac monopole

    International Nuclear Information System (INIS)

    Bellucci, Stefano; Nersessian, Armen; Yeranyan, Armen

    2006-01-01

    We apply the technique of Hamiltonian reduction for the construction of three-dimensional N=4 supersymmetric mechanics specified by the presence of a Dirac monopole. For this purpose we take the conventional N=4 supersymmetric mechanics on the four-dimensional conformally-flat spaces and perform its Hamiltonian reduction to three-dimensional system. We formulate the final system in the canonical coordinates, and present, in these terms, the explicit expressions of the Hamiltonian and supercharges. We show that, besides a magnetic monopole field, the resulting system is specified by the presence of a spin-orbit coupling term. A comparision with previous work is also carried out

  12. The Hamiltonian structure of general relativistic perfect fluids

    International Nuclear Information System (INIS)

    Bao, D.; Houston Univ., TX; Marsden, J.; Walton, R.

    1985-01-01

    We show that the evolution equations for a perfect fluid coupled to general relativity in a general lapse and shift, are Hamiltonian relative to a certain Poisson structure. For the fluid variables, a Lie-Poisson structure associated to the dual of a semi-direct product Lie algebra is used, while the bracket for the gravitational variables has the usual canonical symplectic structure. The evolution is governed by a Hamiltonian which is equivalent to that obtained from a canonical analysis. The relationship of our Hamiltonian structure with other approaches in the literature, such as Clebsch potentials, Lagrangian to Eulerian transformations, and its use in clarifying linearization stability, are discussed. (orig.)

  13. Toric codes and quantum doubles from two-body Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Brell, Courtney G; Bartlett, Stephen D; Doherty, Andrew C [Centre for Engineered Quantum Systems, School of Physics, University of Sydney, Sydney (Australia); Flammia, Steven T, E-mail: cbrell@physics.usyd.edu.au [Perimeter Institute for Theoretical Physics, Waterloo (Canada)

    2011-05-15

    We present here a procedure to obtain the Hamiltonians of the toric code and Kitaev quantum double models as the low-energy limits of entirely two-body Hamiltonians. Our construction makes use of a new type of perturbation gadget based on error-detecting subsystem codes. The procedure is motivated by a projected entangled pair states (PEPS) description of the target models, and reproduces the target models' behavior using only couplings that are natural in terms of the original Hamiltonians. This allows our construction to capture the symmetries of the target models.

  14. Greenberger-Horne-Zeilinger states and few-body Hamiltonians.

    Science.gov (United States)

    Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio; Pepe, Francesco V

    2011-12-23

    The generation of Greenberger-Horne-Zeilinger (GHZ) states is a crucial problem in quantum information. We derive general conditions for obtaining GHZ states as eigenstates of a Hamiltonian. We find that a necessary condition for an n-qubit GHZ state to be a nondegenerate eigenstate of a Hamiltonian is the presence of m-qubit couplings with m≥[(n+1)/2]. Moreover, we introduce a Hamiltonian with a GHZ eigenstate and derive sufficient conditions for the removal of the degeneracy.

  15. Time and a physical Hamiltonian for quantum gravity.

    Science.gov (United States)

    Husain, Viqar; Pawłowski, Tomasz

    2012-04-06

    We present a nonperturbative quantization of general relativity coupled to dust and other matter fields. The dust provides a natural time variable, leading to a physical Hamiltonian with spatial diffeomorphism symmetry. The surprising feature is that the Hamiltonian is not a square root. This property, together with the kinematical structure of loop quantum gravity, provides a complete theory of quantum gravity, and puts applications to cosmology, quantum gravitational collapse, and Hawking radiation within technical reach. © 2012 American Physical Society

  16. Hamiltonian quantum simulation with bounded-strength controls

    International Nuclear Information System (INIS)

    Bookatz, Adam D; Wocjan, Pawel; Viola, Lorenza

    2014-01-01

    We propose dynamical control schemes for Hamiltonian simulation in many-body quantum systems that avoid instantaneous control operations and rely solely on realistic bounded-strength control Hamiltonians. Each simulation protocol consists of periodic repetitions of a basic control block, constructed as a modification of an ‘Eulerian decoupling cycle,’ that would otherwise implement a trivial (zero) target Hamiltonian. For an open quantum system coupled to an uncontrollable environment, our approach may be employed to engineer an effective evolution that simulates a target Hamiltonian on the system while suppressing unwanted decoherence to the leading order, thereby allowing for dynamically corrected simulation. We present illustrative applications to both closed- and open-system simulation settings, with emphasis on simulation of non-local (two-body) Hamiltonians using only local (one-body) controls. In particular, we provide simulation schemes applicable to Heisenberg-coupled spin chains exposed to general linear decoherence, and show how to simulate Kitaev's honeycomb lattice Hamiltonian starting from Ising-coupled qubits, as potentially relevant to the dynamical generation of a topologically protected quantum memory. Additional implications for quantum information processing are discussed. (papers)

  17. Investigating the Correspondence Between Transcriptomic and Proteomic Expression Profiles Using Coupled Cluster Models

    International Nuclear Information System (INIS)

    Rogers, Simon; Girolami, Mark; Kolch, Walter; Waters, Katrina M.; Liu, Tao; Thrall, Brian D.; Wiley, H. S.

    2008-01-01

    Modern transcriptomics and proteomics enable us to survey the expression of RNAs and proteins at large scales. While these data are usually generated and analyzed separately, there is an increasing interest in comparing and co-analyzing transcriptome and proteome expression data. A major open question is whether transcriptome and proteome expression is linked and how it is coordinated. Results: Here we have developed a probabilistic clustering model that permits analysis of the links between transcriptomic and proteomic profiles in a sensible and flexible manner. Our coupled mixture model defines a prior probability distribution over the component to which a protein profile should be assigned conditioned on which component the associated mRNA profile belongs to. By providing probabilistic assignments this approach sits between the two extremes of concatenating the data on the assumption that mRNA and protein clusters would have a one-to-one relationship, and independent clustering where the mRNA profile provides no information on the protein profile and vice-versa. We apply this approach to a large dataset of quantitative transcriptomic and proteomic expression data obtained from a human breast epithelial cell line (HMEC) stimulated by epidermal growth factor (EGF) over a series of timepoints corresponding to one cell cycle. The results reveal a complex relationship between transcriptome and proteome with most mRNA clusters linked to at least two protein clusters, and vice versa. A more detailed analysis incorporating information on gene function from the gene ontology database shows that a high correlation of mRNA and protein expression is limited to the components of some molecular machines, such as the ribosome, cell adhesion complexes and the TCP-1 chaperonin involved in protein folding. Conclusions: The dynamic regulation of the transcriptome and proteome in mammalian cells in response to an acute mitogenic stimulus appears largely independent with very little

  18. Phase transition in the non-degenerate Hubbard Hamiltonian

    International Nuclear Information System (INIS)

    Chaves, C.M.; Lederer, P.; Gomes, A.A.

    1976-01-01

    Phase transition in the isotropic non-degenerate Hubbard Hamiltonian within the renormalization group techniques, using the epsilon = 4 - d expansion to first order in epsilon, is studied. The functional obtained from the Hubbard Hamiltonian displays full rotation symmetry and describes two coupled fields: a vector spin field, with n components and a non-soft scalar charge field. The possibility of tricritical behavior then emerges. The effects of simple constraints imposed on the charge field is considered. The relevance of the coupling between the fields in producing Fisher renormalization of the critical exponents is discussed. The possible singularities introduced in the charge-charge correlation function by the coupling are also discussed

  19. Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

    Energy Technology Data Exchange (ETDEWEB)

    Anisimov, Victor; Bauer, Gregory H.; Chadalavada, Kalyana; Olson, Ryan M.; Glenski, Joseph W.; Kramer, William T.; Apra, Edoardo; Kowalski, Karol

    2014-09-04

    Coupled cluster singles and doubles (CCSD) algorithm has been optimized in NWChem software package. This modification alleviated the communication bottleneck and provided from 2- to 5-fold speedup in the CCSD iteration time depending on the problem size and available memory. Sustained 0.60 petaflop/sec performance on CCSD(T) calculation has been obtained on NCSA Blue Waters. This number included all stages of the calculation from initialization till termination, iterative computation of single and double excitations, and perturbative accounting for triple excitations. In the section of perturbative triples alone, the computation maintained 1.18 petaflop/sec performance level. CCSD computations have been performed on Guanine-Cytosine deoxydinucleotide monophosphate (GC-dDMP) to probe the conformational energy difference in DNA single strand in A- and B-conformations. The computation revealed significant discrepancy between CCSD and classical force fields in prediction of relative energy of A- and B-conformations of GC-dDMP.

  20. Low rank factorization of the Coulomb integrals for periodic coupled cluster theory.

    Science.gov (United States)

    Hummel, Felix; Tsatsoulis, Theodoros; Grüneis, Andreas

    2017-03-28

    We study a tensor hypercontraction decomposition of the Coulomb integrals of periodic systems where the integrals are factorized into a contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small matrices compared to the number of real space grid points. The cost of computing the matrices scales as O(N 4 ) using a regularized form of the alternating least squares algorithm. The studied factorization of the Coulomb integrals can be exploited to reduce the scaling of the computational cost of expensive tensor contractions appearing in the amplitude equations of coupled cluster methods with respect to system size. We apply the developed methodologies to calculate the adsorption energy of a single water molecule on a hexagonal boron nitride monolayer in a plane wave basis set and periodic boundary conditions.

  1. Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob

    2014-01-01

    are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies......We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... and transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works...

  2. Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

    Science.gov (United States)

    Garza, Alejandro J.; Sousa Alencar, Ana G.; Scuseria, Gustavo E.

    2015-12-01

    Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The f0 actinyl series (UO22+, NpO23+, PuO24+), the isoelectronic NUN, and thorium (ThO, ThO2+) and nobelium (NoO, NoO2) oxides are studied.

  3. Coupled cluster calculations for static and dynamic polarizabilities of C60

    Science.gov (United States)

    Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

    2008-12-01

    New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

  4. Equation-of-motion coupled cluster method for high spin double electron attachment calculations

    Energy Technology Data Exchange (ETDEWEB)

    Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A. [Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)

    2014-03-21

    The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.

  5. Novel strategy to implement active-space coupled-cluster methods

    Science.gov (United States)

    Rolik, Zoltán; Kállay, Mihály

    2018-03-01

    A new approach is presented for the efficient implementation of coupled-cluster (CC) methods including higher excitations based on a molecular orbital space partitioned into active and inactive orbitals. In the new framework, the string representation of amplitudes and intermediates is used as long as it is beneficial, but the contractions are evaluated as matrix products. Using a new diagrammatic technique, the CC equations are represented in a compact form due to the string notations we introduced. As an application of these ideas, a new automated implementation of the single-reference-based multi-reference CC equations is presented for arbitrary excitation levels. The new program can be considered as an improvement over the previous implementations in many respects; e.g., diagram contributions are evaluated by efficient vectorized subroutines. Timings for test calculations for various complete active-space problems are presented. As an application of the new code, the weak interactions in the Be dimer were studied.

  6. Synergy between pair coupled cluster doubles and pair density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Garza, Alejandro J.; Bulik, Ireneusz W. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Henderson, Thomas M. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2015-01-28

    Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

  7. State-selective multireference coupled-cluster theory: In pursuit of property calculation

    International Nuclear Information System (INIS)

    Ghose, K.B.; Piecuch, P.; Pal, S.; Adamowicz, L.

    1996-01-01

    In this work, we examine the efficiency of the recently developed [P. Piecuch et al., J. Chem. Phys. 99, 6732 (1993)] state-selective (SS) multi-reference (MR) coupled-cluster (CC) method for calculation of molecular properties. In our earlier papers, we demonstrated that the SSMRCC method with inclusion of single, double, and internal and semi-internal triple excitations [SSCCSD(T) approach] is capable of providing an accurate description of the ground-state potential energy surfaces. In this paper, we present the dipole moment and polarizability values of the HF molecule at equilibrium and stretched geometries calculated using finite field technique and SSCCSD(T) ansatz. The calculations use double zeta quality basis sets with and without polarization functions. Molecular orbital basis sets include both relaxed and nonrelaxed orbitals. copyright 1996 American Institute of Physics

  8. bcl::Cluster : A method for clustering biological molecules coupled with visualization in the Pymol Molecular Graphics System.

    Science.gov (United States)

    Alexander, Nathan; Woetzel, Nils; Meiler, Jens

    2011-02-01

    Clustering algorithms are used as data analysis tools in a wide variety of applications in Biology. Clustering has become especially important in protein structure prediction and virtual high throughput screening methods. In protein structure prediction, clustering is used to structure the conformational space of thousands of protein models. In virtual high throughput screening, databases with millions of drug-like molecules are organized by structural similarity, e.g. common scaffolds. The tree-like dendrogram structure obtained from hierarchical clustering can provide a qualitative overview of the results, which is important for focusing detailed analysis. However, in practice it is difficult to relate specific components of the dendrogram directly back to the objects of which it is comprised and to display all desired information within the two dimensions of the dendrogram. The current work presents a hierarchical agglomerative clustering method termed bcl::Cluster. bcl::Cluster utilizes the Pymol Molecular Graphics System to graphically depict dendrograms in three dimensions. This allows simultaneous display of relevant biological molecules as well as additional information about the clusters and the members comprising them.

  9. Properties of coupled-cluster equations originating in excitation sub-algebras

    Science.gov (United States)

    Kowalski, Karol

    2018-03-01

    In this paper, we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving the corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending active-space and seniority number concepts to provide an accurate description of electron correlation effects. Moreover, a new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for tough cases defined by the presence of strong static and dynamical correlation effects. We will also explore invariance properties associated with excitation sub-algebras to define a new class of CC approximations referred to in this paper as the sub-algebra-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.

  10. NLO renormalization in the Hamiltonian truncation

    Science.gov (United States)

    Elias-Miró, Joan; Rychkov, Slava; Vitale, Lorenzo G.

    2017-09-01

    Hamiltonian truncation (also known as "truncated spectrum approach") is a numerical technique for solving strongly coupled quantum field theories, in which the full Hilbert space is truncated to a finite-dimensional low-energy subspace. The accuracy of the method is limited only by the available computational resources. The renormalization program improves the accuracy by carefully integrating out the high-energy states, instead of truncating them away. In this paper, we develop the most accurate ever variant of Hamiltonian Truncation, which implements renormalization at the cubic order in the interaction strength. The novel idea is to interpret the renormalization procedure as a result of integrating out exactly a certain class of high-energy "tail states." We demonstrate the power of the method with high-accuracy computations in the strongly coupled two-dimensional quartic scalar theory and benchmark it against other existing approaches. Our work will also be useful for the future goal of extending Hamiltonian truncation to higher spacetime dimensions.

  11. Towards a coupled-cluster treatment of SU(N) lattice gauge field theory

    NARCIS (Netherlands)

    Bishop, Raymond F.; Ligterink, N.E.; Walet, Niels R.

    2006-01-01

    A consistent approach to Hamiltonian SU(N) lattice gauge field theory is developed using the maximal-tree gauge and an appropriately chosen set of angular variables. The various constraints are carefully discussed, as is a practical means for their implementation. A complete set of variables for the

  12. Solving Coupled Gross--Pitaevskii Equations on a Cluster of PlayStation 3 Computers

    Science.gov (United States)

    Edwards, Mark; Heward, Jeffrey; Clark, C. W.

    2009-05-01

    At Georgia Southern University we have constructed an 8+1--node cluster of Sony PlayStation 3 (PS3) computers with the intention of using this computing resource to solve problems related to the behavior of ultra--cold atoms in general with a particular emphasis on studying bose--bose and bose--fermi mixtures confined in optical lattices. As a first project that uses this computing resource, we have implemented a parallel solver of the coupled time--dependent, one--dimensional Gross--Pitaevskii (TDGP) equations. These equations govern the behavior of dual-- species bosonic mixtures. We chose the split--operator/FFT to solve the coupled 1D TDGP equations. The fast Fourier transform component of this solver can be readily parallelized on the PS3 cpu known as the Cell Broadband Engine (CellBE). Each CellBE chip contains a single 64--bit PowerPC Processor Element known as the PPE and eight ``Synergistic Processor Element'' identified as the SPE's. We report on this algorithm and compare its performance to a non--parallel solver as applied to modeling evaporative cooling in dual--species bosonic mixtures.

  13. Robust online Hamiltonian learning

    International Nuclear Information System (INIS)

    Granade, Christopher E; Ferrie, Christopher; Wiebe, Nathan; Cory, D G

    2012-01-01

    In this work we combine two distinct machine learning methodologies, sequential Monte Carlo and Bayesian experimental design, and apply them to the problem of inferring the dynamical parameters of a quantum system. We design the algorithm with practicality in mind by including parameters that control trade-offs between the requirements on computational and experimental resources. The algorithm can be implemented online (during experimental data collection), avoiding the need for storage and post-processing. Most importantly, our algorithm is capable of learning Hamiltonian parameters even when the parameters change from experiment-to-experiment, and also when additional noise processes are present and unknown. The algorithm also numerically estimates the Cramer–Rao lower bound, certifying its own performance. (paper)

  14. Chromatic roots and hamiltonian paths

    DEFF Research Database (Denmark)

    Thomassen, Carsten

    2000-01-01

    We present a new connection between colorings and hamiltonian paths: If the chromatic polynomial of a graph has a noninteger root less than or equal to t(n) = 2/3 + 1/3 (3)root (26 + 6 root (33)) + 1/3 (3)root (26 - 6 root (33)) = 1.29559.... then the graph has no hamiltonian path. This result...

  15. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions

    Energy Technology Data Exchange (ETDEWEB)

    Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-05-28

    Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.

  16. On the Coupling Time of the Heat-Bath Process for the Fortuin-Kasteleyn Random-Cluster Model

    Science.gov (United States)

    Collevecchio, Andrea; Elçi, Eren Metin; Garoni, Timothy M.; Weigel, Martin

    2018-01-01

    We consider the coupling from the past implementation of the random-cluster heat-bath process, and study its random running time, or coupling time. We focus on hypercubic lattices embedded on tori, in dimensions one to three, with cluster fugacity at least one. We make a number of conjectures regarding the asymptotic behaviour of the coupling time, motivated by rigorous results in one dimension and Monte Carlo simulations in dimensions two and three. Amongst our findings, we observe that, for generic parameter values, the distribution of the appropriately standardized coupling time converges to a Gumbel distribution, and that the standard deviation of the coupling time is asymptotic to an explicit universal constant multiple of the relaxation time. Perhaps surprisingly, we observe these results to hold both off criticality, where the coupling time closely mimics the coupon collector's problem, and also at the critical point, provided the cluster fugacity is below the value at which the transition becomes discontinuous. Finally, we consider analogous questions for the single-spin Ising heat-bath process.

  17. On the discrete spectrum of the N-body quantum mechanical Hamiltonian. Pt. 2

    International Nuclear Information System (INIS)

    Iorio, R.J. Jr.

    1981-01-01

    Using the Weinberg-van Winter equations we prove finiteness of the discrete spectrum of the N-body quantum mechanical Hamiltonian with pair potentials satisfying vertical stroke V(x) vertical stroke 2 ) - sup(rho), rho > 1 increase the threshold of the continuous spectrum is negative and determined exclusively by eigenvalues of two-cluster Hamiltonians. (orig.)

  18. Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

    Energy Technology Data Exchange (ETDEWEB)

    Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim, E-mail: klopper@kit.edu

    2016-11-10

    Highlights: • Ring-coupled-cluster-doubles approach now implemented with exchange terms. • Ring-coupled-cluster-doubles approach now implemented with F12 functions. • Szabo–Ostlund scheme (SO2) implemented for use in SAPT. • Fast convergence to the limit of a complete basis. • Implementation in the TURBOMOLE program system. - Abstract: Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.

  19. Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

    Science.gov (United States)

    Lee, Timothy J.; Arnold, James O. (Technical Monitor)

    1994-01-01

    A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

  20. Development and Application of Single-Referenced Perturbation and Coupled-Cluster Theories for Excited Electronic States

    Science.gov (United States)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Recent work on the development of single-reference perturbation theories for the study of excited electronic states will be discussed. The utility of these methods will be demonstrated by comparison to linear-response coupled-cluster excitation energies. Results for some halogen molecules of interest in stratospheric chemistry will be presented.

  1. Bonding in Mercury Molecules Described by the Normalized Elimination of the Small Component and Coupled Cluster Theory

    NARCIS (Netherlands)

    Cremer, Dieter; Kraka, Elfi; Filatov, Michael

    2008-01-01

    Bond dissociation energies (BDEs) of neutral HgX and cationic HgX(+) molecules range from less than a kcal mol(-1) to as much as 60 kcal mol(-1). Using NESCICCCSD(T) [normalized elimination of the small component and coupled-cluster theory with all single and double excitations and a perturbative

  2. Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

    Czech Academy of Sciences Publication Activity Database

    Brabec, Jiří; Bhaskaran-Neir, K.; Kowalski, K.; Pittner, Jiří; van Dam, H. J. J.

    2012-01-01

    Roč. 542, 23 July (2012), s. 128-133 ISSN 0009-2614 R&D Projects: GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : multireference Coupled Cluster (MRCC) methods * molecular systems * polycarbenes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.145, year: 2012

  3. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  4. Spectroscopic factors with coupled-cluster connecting ab initio nuclear structure to reactions

    International Nuclear Information System (INIS)

    Jensen, Oeyvind

    2011-02-01

    This thesis has two parts. Tools and theory are presented in the first part, and papers with specific applications to nuclear physics are collected in the second part. A synopsis of theoretical foundations and basic techniques for many body quantum physics is presented in the context of a computer implementation of Wick's theorem for the symbolic algebra system SymPy. A pedagogical introduction to the implemented Python module is presented, and non-trivial aspects of the implemented simplification algorithms are discussed. Computer aided manipulations of second quantization expressions relieves practitioners of laborious and error-prone hand calculations necessary for the derivation of programmable equations. Theoretical developments of the Coupled-Cluster method (CCM) at Singles- and-Doubles level (CCSD) for the calculation of spectroscopic factors (SF) and radial overlap functions are presented. Algebraic expressions are derived from novel diagram techniques. CCM is one of the most successful methods for accurate numerical quantum mechanical simulations of medium sized many-body systems studied within Chemistry and Nuclear Physics. The recently developed spherical formulation of CCM is presented and alternative coupling schemes of quantum mechanical angular momentum are discussed in the context of a computer implementation for Racah algebra with SymPy. A pedagogical introduction to this functionality is given and it is used to derive angular momentum coupled expressions for efficient calculation of the spectroscopic factor diagrams. The first research paper presents a calculation of spectroscopic factors with CCSD. Details of the calculation is presented and convergence properties, as well as the dependence on various model parameters are discussed. Interactions with different cut-offs are employed and the dependence of the SF on the interactions are studied. In the second paper we employ the angular momentum coupled SF expressions and the spherical formulation

  5. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

    International Nuclear Information System (INIS)

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2016-01-01

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel’s test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm −1 (59 μHartree) for excitation energies and 6.799 cm −1 (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core

  6. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

    Energy Technology Data Exchange (ETDEWEB)

    Dutta, Achintya Kumar; Neese, Frank, E-mail: frank.neese@cec.mpg.de; Izsák, Róbert, E-mail: robert.izsak@cec.mpg.de [Max-Planck-Institut für Chemische Energiekonversion, Stiftstr. 34-36, 45470 Mülheim an der Ruhr (Germany)

    2016-01-21

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel’s test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm{sup −1} (59 μHartree) for excitation energies and 6.799 cm{sup −1} (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core.

  7. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    Science.gov (United States)

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  8. Higher-order equation-of-motion coupled-cluster methods for ionization processes.

    Science.gov (United States)

    Kamiya, Muneaki; Hirata, So

    2006-08-21

    Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both alpha and beta ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N2 and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH+ and NH+ radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the A 2Sigma- state of NH+ are predicted to be 1285, 1723, and 1705 cm(-1) by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm(-1). The small adiabatic energy separation (observed 0.04 eV) between the X 2Pi and a 4Sigma- states of NH+ also requires IP-EOM-CCSDTQ for a quantitative prediction (0.06 eV) when the a 4Sigma- state has the low-spin magnetic quantum number (s(z) = 1/2). When the

  9. Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

    Science.gov (United States)

    Shen, Jun; Piecuch, Piotr

    2012-06-01

    After reviewing recent progress in the area of the development of coupled-cluster (CC) methods for quasi-degenerate electronic states that are characterized by stronger non-dynamical correlation effects, including new generations of single- and multi-reference approaches that can handle bond breaking and excited states dominated by many-electron transitions, and after discussing the key elements of the left-eigenstate completely renormalized (CR) CC and equation-of-motion (EOM) CC methods, and the underlying biorthogonal method of moments of CC (MMCC) equations [P. Piecuch, M. Włoch, J. Chem. Phys. 123 (2005) 224105; P. Piecuch, M. Włoch, J.R. Gour, A. Kinal, Chem. Phys. Lett. 418 (2006) 467; M. Włoch, M.D. Lodriguito, P. Piecuch, J.R. Gour, Mol. Phys. 104 (2006) 2149], it is argued that it is beneficial to merge the CR-CC/EOMCC and active-space CC/EOMCC [P. Piecuch, Mol. Phys. 108 (2010) 2987, and references therein] theories into a single formalism. In order to accomplish this goal, the biorthogonal MMCC theory, which provides compact many-body expansions for the differences between the full configuration interaction and CC or, in the case of excited states, EOMCC energies, obtained using conventional truncation schemes in the cluster operator T and excitation operator Rμ, is generalized, so that one can correct the CC/EOMCC energies obtained with arbitrary truncations in T and Rμ for the selected many-electron correlation effects of interest. The resulting moment expansions, defining the new, Flexible MMCC (Flex-MMCC) formalism, and the ensuing CC(P; Q) hierarchy, proposed in the present work, enable one to correct energies obtained in the active-space CC and EOMCC calculations, in which one selects higher many-body components of T and Rμ via active orbitals and which recover much of the relevant non-dynamical and some dynamical electron correlation effects in applications involving potential energy surfaces (PESs) along bond breaking coordinates, for the

  10. A partial Hamiltonian approach for current value Hamiltonian systems

    Science.gov (United States)

    Naz, R.; Mahomed, F. M.; Chaudhry, Azam

    2014-10-01

    We develop a partial Hamiltonian framework to obtain reductions and closed-form solutions via first integrals of current value Hamiltonian systems of ordinary differential equations (ODEs). The approach is algorithmic and applies to many state and costate variables of the current value Hamiltonian. However, we apply the method to models with one control, one state and one costate variable to illustrate its effectiveness. The current value Hamiltonian systems arise in economic growth theory and other economic models. We explain our approach with the help of a simple illustrative example and then apply it to two widely used economic growth models: the Ramsey model with a constant relative risk aversion (CRRA) utility function and Cobb Douglas technology and a one-sector AK model of endogenous growth are considered. We show that our newly developed systematic approach can be used to deduce results given in the literature and also to find new solutions.

  11. Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism

    Energy Technology Data Exchange (ETDEWEB)

    Brabec, Jiri; Pittner, Jiri; van Dam, Hubertus JJ; Apra, Edoardo; Kowalski, Karol

    2012-02-01

    A novel algorithm for implementing general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential Ansatz [B. Jeziorski, H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981)] is introduced. The proposed algorithm utilizes processor groups to calculate the equations for the MRCC amplitudes. In the basic formulation each processor group constructs the equations related to a specific subset of references. By flexible choice of processor groups and subset of reference-specific sufficiency conditions designated to a given group one can assure optimum utilization of available computing resources. The performance of this algorithm is illustrated on the examples of the Brillouin-Wigner and Mukherjee MRCC methods with singles and doubles (BW-MRCCSD and Mk-MRCCSD). A significant improvement in scalability and in reduction of time to solution is reported with respect to recently reported parallel implementation of the BW-MRCCSD formalism [J.Brabec, H.J.J. van Dam, K. Kowalski, J. Pittner, Chem. Phys. Lett. 514, 347 (2011)].

  12. Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations

    Science.gov (United States)

    Mok, Daniel K. W.; Dyke, John M.; Lee, Edmond P. F.

    2016-12-01

    The photodetachment spectrum of HHfO- was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO-, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation and zero-point energy corrections, agrees well with the experimental value of 1.70 ± 0.05 eV from a recent photodetachment study [X. Li et al., J. Chem. Phys. 136, 154306 (2012)]. For the simulation, Franck-Condon factors were computed which included allowances for anharmonicity and Duschinsky rotation. Comparisons between simulated and experimental spectra confirm the assignments of the molecular carrier and electronic states involved but suggest that the experimental vibrational structure has suffered from poor signal-to-noise ratio. An alternative assignment of the vibrational structure to that suggested in the experimental work is presented.

  13. Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentum

    International Nuclear Information System (INIS)

    Duguet, T

    2015-01-01

    We extend coupled-cluster (CC) theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of near-degenerate finite quantum systems with an open-shell character. As such, the newly developed many-body formalism offers a wealth of potential applications and further extensions dedicated to the ab initio description of, e.g., doubly open-shell atomic nuclei and molecule dissociation. The formalism, which encompasses both single-reference CC theory and projected Hartree–Fock theory as particular cases, permits the computation of usual sets of connected diagrams while consistently incorporating static correlations through the highly non-perturbative restoration of rotational symmetry. Interestingly, the yrast spectroscopy of the system, i.e. the lowest energy associated with each angular momentum, is accessed within a single calculation. A key difficulty presently overcome relates to the necessity to handle generalized energy and norm kernels for which naturally terminating CC expansions could be eventually obtained. The present work focuses on SU(2) but can be extended to any (locally) compact Lie group and to discrete groups, such as most point groups. In particular, the formalism will be soon generalized to U(1) symmetry associated with particle number conservation. This is relevant to Bogoliubov CC theory that was recently applied to singly open-shell nuclei. (paper)

  14. Cross-scale Efficient Tensor Contractions for Coupled Cluster Computations Through Multiple Programming Model Backends

    Energy Technology Data Exchange (ETDEWEB)

    Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Epifanovsky, Evgeny [Q-Chem, Inc., Pleasanton, CA (United States); Williams, Samuel W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Krylov, Anna I. [Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry

    2016-07-26

    Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.

  15. Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions

    Science.gov (United States)

    Shamasundar, K. R.

    2018-06-01

    We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.

  16. Convergence of the Light-Front Coupled-Cluster Method in Scalar Yukawa Theory

    Science.gov (United States)

    Usselman, Austin

    We use Fock-state expansions and the Light-Front Coupled-Cluster (LFCC) method to study mass eigenvalue problems in quantum field theory. Specifically, we study convergence of the method in scalar Yukawa theory. In this theory, a single charged particle is surrounded by a cloud of neutral particles. The charged particle can create or annihilate neutral particles, causing the n-particle state to depend on the n + 1 and n - 1-particle state. Fock state expansion leads to an infinite set of coupled equations where truncation is required. The wave functions for the particle states are expanded in a basis of symmetric polynomials and a generalized eigenvalue problem is solved for the mass eigenvalue. The mass eigenvalue problem is solved for multiple values for the coupling strength while the number of particle states and polynomial basis order are increased. Convergence of the mass eigenvalue solutions is then obtained. Three mass ratios between the charged particle and neutral particles were studied. This includes a massive charged particle, equal masses and massive neutral particles. Relative probability between states can also be explored for more detailed understanding of the process of convergence with respect to the number of Fock sectors. The reliance on higher order particle states depended on how large the mass of the charge particle was. The higher the mass of the charged particle, the more the system depended on higher order particle states. The LFCC method solves this same mass eigenvalue problem using an exponential operator. This exponential operator can then be truncated instead to form a finite system of equations that can be solved using a built in system solver provided in most computational environments, such as MatLab and Mathematica. First approximation in the LFCC method allows for only one particle to be created by the new operator and proved to be not powerful enough to match the Fock state expansion. The second order approximation allowed one

  17. Hamiltonian Description of Convective-cell Generation

    International Nuclear Information System (INIS)

    Krommes, J.A.; Kolesnikov, R.A.

    2004-01-01

    The nonlinear statistical growth rate eq for convective cells driven by drift-wave (DW) interactions is studied with the aid of a covariant Hamiltonian formalism for the gyrofluid nonlinearities. A statistical energy theorem is proven that relates eq to a second functional tensor derivative of the DW energy. This generalizes to a wide class of systems of coupled partial differential equations a previous result for scalar dynamics. Applications to (i) electrostatic ion-temperature-gradient-driven modes at small ion temperature, and (ii) weakly electromagnetic collisional DW's are noted

  18. Alternative Hamiltonian representation for gravity

    Energy Technology Data Exchange (ETDEWEB)

    Rosas-RodrIguez, R [Instituto de Fisica, Universidad Autonoma de Puebla, Apdo. Postal J-48, 72570, Puebla, Pue. (Mexico)

    2007-11-15

    By using a Hamiltonian formalism for fields wider than the canonical one, we write the Einstein vacuum field equations in terms of alternative variables. This variables emerge from the Ashtekar's formalism for gravity.

  19. Alternative Hamiltonian representation for gravity

    International Nuclear Information System (INIS)

    Rosas-RodrIguez, R

    2007-01-01

    By using a Hamiltonian formalism for fields wider than the canonical one, we write the Einstein vacuum field equations in terms of alternative variables. This variables emerge from the Ashtekar's formalism for gravity

  20. Scattering theory for Stark Hamiltonians

    International Nuclear Information System (INIS)

    Jensen, Arne

    1994-01-01

    An introduction to the spectral and scattering theory for Schroedinger operators is given. An abstract short range scattering theory is developed. It is applied to perturbations of the Laplacian. Particular attention is paid to the study of Stark Hamiltonians. The main result is an explanation of the discrepancy between the classical and the quantum scattering theory for one-dimensional Stark Hamiltonians. (author). 47 refs

  1. Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the coupling contribution.

    Science.gov (United States)

    Mück, Leonie Anna; Gauss, Jürgen

    2012-03-21

    We propose a generally applicable scheme for the computation of spin-orbit (SO) splittings in degenerate open-shell systems using multireference coupled-cluster (MRCC) theory. As a specific method, Mukherjee's version of MRCC (Mk-MRCC) in conjunction with an effective mean-field SO operator is adapted for this purpose. An expression for the SO splittings is derived and implemented using Mk-MRCC analytic derivative techniques. The computed SO splittings are found to be in satisfactory agreement with experimental data. Due to the symmetry properties of the SO operator, SO splittings can be considered a quality measure for the coupling between reference determinants in Jeziorski-Monkhorst based MRCC methods. We thus provide numerical insights into the coupling problem of Mk-MRCC theory. © 2012 American Institute of Physics

  2. A Few Expanding Integrable Models, Hamiltonian Structures and Constrained Flows

    International Nuclear Information System (INIS)

    Zhang Yufeng

    2011-01-01

    Two kinds of higher-dimensional Lie algebras and their loop algebras are introduced, for which a few expanding integrable models including the coupling integrable couplings of the Broer-Kaup (BK) hierarchy and the dispersive long wave (DLW) hierarchy as well as the TB hierarchy are obtained. From the reductions of the coupling integrable couplings, the corresponding coupled integrable couplings of the BK equation, the DLW equation, and the TB equation are obtained, respectively. Especially, the coupling integrable coupling of the TB equation reduces to a few integrable couplings of the well-known mKdV equation. The Hamiltonian structures of the coupling integrable couplings of the three kinds of soliton hierarchies are worked out, respectively, by employing the variational identity. Finally, we decompose the BK hierarchy of evolution equations into x-constrained flows and t n -constrained flows whose adjoint representations and the Lax pairs are given. (general)

  3. Hamiltonian description of the ideal fluid

    International Nuclear Information System (INIS)

    Morrison, P.J.

    1994-01-01

    Fluid mechanics is examined from a Hamiltonian perspective. The Hamiltonian point of view provides a unifying framework; by understanding the Hamiltonian perspective, one knows in advance (within bounds) what answers to expect and what kinds of procedures can be performed. The material is organized into five lectures, on the following topics: rudiments of few-degree-of-freedom Hamiltonian systems illustrated by passive advection in two-dimensional fluids; functional differentiation, two action principles of mechanics, and the action principle and canonical Hamiltonian description of the ideal fluid; noncanonical Hamiltonian dynamics with examples; tutorial on Lie groups and algebras, reduction-realization, and Clebsch variables; and stability and Hamiltonian systems

  4. Hamiltonian diagonalization in foliable space-times: A method to find the modes

    International Nuclear Information System (INIS)

    Castagnino, M.; Ferraro, R.

    1989-01-01

    A way to obtain modes diagonalizing the canonical Hamiltonian of a minimally coupled scalar quantum field, in a foliable space-time, is shown. The Cauchy data for these modes are found to be the eigenfunctions of a second-order differential operator that could be interpreted as the squared Hamiltonian for the first-quantized relativistic particle in curved space

  5. A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.

    Science.gov (United States)

    Helmich, Benjamin; Hättig, Christof

    2013-08-28

    We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N(5)) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.

  6. Theoretical characterization of the F(2)O(3) molecule by coupled-cluster methods.

    Science.gov (United States)

    Huang, Ming-Ju; Watts, John D

    2010-09-23

    Coupled-cluster calculations with extended basis sets that include noniterative connected triple excitations (CCSD(T)) have been used to study the FOOOF isomer of F(2)O(3). Second-order Moller-Plessett perturbation theory (MP2) and density-functional theory (B3LYP functional) calculations have also been performed for comparison. Two local minima of similar energy, namely, conformers of C(2) and C(s) symmetry have been located. Structures, harmonic vibrational frequencies, and standard enthalpies and free energies of formation have been calculated. The calculated bond lengths of F(2)O(3) are more characteristic of those in F(2)O and a "normal" peroxide than the unusual bond lengths in F(2)O(2). Both conformers have equal F-O and O-O bond lengths, contrary to a recent suggestion of an unsymmetrical structure. The harmonic vibrational frequencies can aid possible identification of gaseous F(2)O(3). The calculated Δ(f)H° and Δ(f)G° are 110 and 173 kJ mol(-1), respectively. These values are based on extrapolation of CCSD(T) results with augmented triple- and quadruple-ζ basis sets and are expected to be within chemical accuracy (i.e., 1 kcal mol(-1) or 4 kJ mol(-1)). F(2)O(3) is calculated to be stable to decomposition to either FO + FOO or F(2) + O(3), but unstable to decomposition to its elements, to F(2)O(2) + (1)/(2)O(2), and to F(2)O + O(2).

  7. Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.

    Science.gov (United States)

    Lupinetti, Concetta; Thakkar, Ajit J

    2005-01-22

    Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Moller-Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental alpha for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al-Ar) are alpha/e(2)a(0) (2)E(h) (-1)=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of +/-0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al-Ar) are gamma/e(4)a(0) (4)E(h) (-3)=2.02 x 10(5), 4.31 x 10(4), 1.14 x 10(4), 6.51 x 10(3), 2.73 x 10(3), and 1.18 x 10(3) with an error estimate of +/-2%. Our recommended polarizability anisotropy values are Deltaalpha/e(2)a(0) (2)E(h) (-1)=-25.60, 8.41, -3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of +/-1%. The recommended hyperpolarizability anisotropies are Deltagamma/e(4)a(0) (4)E(h) (-3)=-3.88 x 10(5), 4.16 x 10(4), -7.00 x 10(3), and 1.65 x 10(3) for Al, Si, S, and Cl, respectively, with an error estimate of +/-4%. (c) 2005 American Institute of Physics.

  8. A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation.

    Science.gov (United States)

    Kristensen, Kasper; Eriksen, Janus J; Matthews, Devin A; Olsen, Jeppe; Jørgensen, Poul

    2016-02-14

    We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in orders of the Møller-Plesset fluctuation potential. We initially introduce the E-CCSD(T-n) series, in which the CCSD amplitude equations are satisfied at the expansion point, and compare it to the recently developed CCSD(T-n) series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)], in which not only the CCSD amplitude, but also the CCSD multiplier equations are satisfied at the expansion point. The computational scaling is similar for the two series, and both are term-wise size extensive with a formal convergence towards the CCSDT target energy. However, the two series are different, and the CCSD(T-n) series is found to exhibit a more rapid convergence up through the series, which we trace back to the fact that more information at the expansion point is utilized than for the E-CCSD(T-n) series. The present analysis can be generalized to any perturbation expansion representing the difference between a parent CC model and a higher-level target CC model. In general, we demonstrate that, whenever the parent parameters depend upon the perturbation operator, a perturbation expansion of the CC energy (where only parent amplitudes are used) differs from a perturbation expansion of the CC Lagrangian (where both parent amplitudes and parent multipliers are used). For the latter case, the bivariational Lagrangian formulation becomes more than a convenient mathematical tool, since it facilitates a different and faster convergent perturbation series than the simpler energy-based expansion.

  9. Energy preserving integration of bi-Hamiltonian partial differential equations

    NARCIS (Netherlands)

    Karasozen, B.; Simsek, G.

    2013-01-01

    The energy preserving average vector field (AVF) integrator is applied to evolutionary partial differential equations (PDEs) in bi-Hamiltonian form with nonconstant Poisson structures. Numerical results for the Korteweg de Vries (KdV) equation and for the Ito type coupled KdV equation confirm the

  10. On resonances and bound states of Smilansky Hamiltonian

    Czech Academy of Sciences Publication Activity Database

    Exner, Pavel; Lotoreichik, Vladimir; Tater, Miloš

    2016-01-01

    Roč. 7, č. 5 (2016), s. 789-802 ISSN 2220-8054 R&D Projects: GA ČR(CZ) GA14-06818S Institutional support: RVO:61389005 Keywords : Smilansky Hamiltonian * resonances * resonance free region * weak coupling asymptotics * Riemann surface * bound states Subject RIV: BE - Theoretical Physics

  11. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...

  12. clusters

    Indian Academy of Sciences (India)

    environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.

  13. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

    Science.gov (United States)

    Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen

    2009-10-14

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  14. Two- and four-component relativistic generalized-active-space coupled cluster method: implementation and application to BiH.

    Science.gov (United States)

    Sørensen, Lasse K; Olsen, Jeppe; Fleig, Timo

    2011-06-07

    A string-based coupled-cluster method of general excitation rank and with optimal scaling which accounts for special relativity within the four-component framework is presented. The method opens the way for the treatment of multi-reference problems through an active-space inspired single-reference based state-selective expansion of the model space. The evaluation of the coupled-cluster vector function is implemented by considering contractions of elementary second-quantized operators without setting up the amplitude equations explicitly. The capabilities of the new method are demonstrated in application to the electronic ground state of the bismuth monohydride molecule. In these calculations simulated multi-reference expansions with both doubles and triples excitations into the external space as well as the regular coupled-cluster hierarchy up to full quadruples excitations are compared. The importance of atomic outer core-correlation for obtaining accurate results is shown. Comparison to the non-relativistic framework is performed throughout to illustrate the additional work of the transition to the four-component relativistic framework both in implementation and application. Furthermore, an evaluation of the highest order scaling for general-order expansions is presented. © 2011 American Institute of Physics

  15. A Coupled Hidden Conditional Random Field Model for Simultaneous Face Clustering and Naming in Videos

    KAUST Repository

    Zhang, Yifan; Tang, Zhiqiang; Wu, Baoyuan; Ji, Qiang; Lu, Hanqing

    2016-01-01

    , we divide the problem into two tasks: face clustering which groups the faces depicting a certain person into a cluster, and name assignment which associates a name to each face. Each task is formulated as a structured prediction problem and modeled

  16. A Class of Quasi-exact Solutions of Rabi Hamiltonian

    International Nuclear Information System (INIS)

    Pan Feng; Yao Youkun; Xie Mingxia; Han Wenjuan; Draayer, J.P.

    2007-01-01

    A class of quasi-exact solutions of the Rabi Hamiltonian, which describes a two-level atom interacting with a single-mode radiation field via a dipole interaction without the rotating-wave approximation, are obtained by using a wavefunction ansatz. Exact solutions for part of the spectrum are obtained when the atom-field coupling strength and the field frequency satisfy certain relations. As an example, the lowest exact energy level and the corresponding atom-field entanglement at the quasi-exactly solvable point are calculated and compared to results from the Jaynes-Cummings and counter-rotating cases of the Rabi Hamiltonian.

  17. First principles of Hamiltonian medicine.

    Science.gov (United States)

    Crespi, Bernard; Foster, Kevin; Úbeda, Francisco

    2014-05-19

    We introduce the field of Hamiltonian medicine, which centres on the roles of genetic relatedness in human health and disease. Hamiltonian medicine represents the application of basic social-evolution theory, for interactions involving kinship, to core issues in medicine such as pathogens, cancer, optimal growth and mental illness. It encompasses three domains, which involve conflict and cooperation between: (i) microbes or cancer cells, within humans, (ii) genes expressed in humans, (iii) human individuals. A set of six core principles, based on these domains and their interfaces, serves to conceptually organize the field, and contextualize illustrative examples. The primary usefulness of Hamiltonian medicine is that, like Darwinian medicine more generally, it provides novel insights into what data will be productive to collect, to address important clinical and public health problems. Our synthesis of this nascent field is intended predominantly for evolutionary and behavioural biologists who aspire to address questions directly relevant to human health and disease.

  18. Variational identities and Hamiltonian structures

    International Nuclear Information System (INIS)

    Ma Wenxiu

    2010-01-01

    This report is concerned with Hamiltonian structures of classical and super soliton hierarchies. In the classical case, basic tools are variational identities associated with continuous and discrete matrix spectral problems, targeted to soliton equations derived from zero curvature equations over general Lie algebras, both semisimple and non-semisimple. In the super case, a supertrace identity is presented for constructing Hamiltonian structures of super soliton equations associated with Lie superalgebras. We illustrate the general theories by the KdV hierarchy, the Volterra lattice hierarchy, the super AKNS hierarchy, and two hierarchies of dark KdV equations and dark Volterra lattices. The resulting Hamiltonian structures show the commutativity of each hierarchy discussed and thus the existence of infinitely many commuting symmetries and conservation laws.

  19. Dynamical decoupling of unbounded Hamiltonians

    Science.gov (United States)

    Arenz, Christian; Burgarth, Daniel; Facchi, Paolo; Hillier, Robin

    2018-03-01

    We investigate the possibility to suppress interactions between a finite dimensional system and an infinite dimensional environment through a fast sequence of unitary kicks on the finite dimensional system. This method, called dynamical decoupling, is known to work for bounded interactions, but physical environments such as bosonic heat baths are usually modeled with unbounded interactions; hence, here, we initiate a systematic study of dynamical decoupling for unbounded operators. We develop a sufficient decoupling criterion for arbitrary Hamiltonians and a necessary decoupling criterion for semibounded Hamiltonians. We give examples for unbounded Hamiltonians where decoupling works and the limiting evolution as well as the convergence speed can be explicitly computed. We show that decoupling does not always work for unbounded interactions and we provide both physically and mathematically motivated examples.

  20. Recognition and Matching of Clustered Mature Litchi Fruits Using Binocular Charge-Coupled Device (CCD Color Cameras

    Directory of Open Access Journals (Sweden)

    Chenglin Wang

    2017-11-01

    Full Text Available Recognition and matching of litchi fruits are critical steps for litchi harvesting robots to successfully grasp litchi. However, due to the randomness of litchi growth, such as clustered growth with uncertain number of fruits and random occlusion by leaves, branches and other fruits, the recognition and matching of the fruit become a challenge. Therefore, this study firstly defined mature litchi fruit as three clustered categories. Then an approach for recognition and matching of clustered mature litchi fruit was developed based on litchi color images acquired by binocular charge-coupled device (CCD color cameras. The approach mainly included three steps: (1 calibration of binocular color cameras and litchi image acquisition; (2 segmentation of litchi fruits using four kinds of supervised classifiers, and recognition of the pre-defined categories of clustered litchi fruit using a pixel threshold method; and (3 matching the recognized clustered fruit using a geometric center-based matching method. The experimental results showed that the proposed recognition method could be robust against the influences of varying illumination and occlusion conditions, and precisely recognize clustered litchi fruit. In the tested 432 clustered litchi fruits, the highest and lowest average recognition rates were 94.17% and 92.00% under sunny back-lighting and partial occlusion, and sunny front-lighting and non-occlusion conditions, respectively. From 50 pairs of tested images, the highest and lowest matching success rates were 97.37% and 91.96% under sunny back-lighting and non-occlusion, and sunny front-lighting and partial occlusion conditions, respectively.

  1. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    International Nuclear Information System (INIS)

    Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

    2016-01-01

    Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

  2. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

    2016-10-20

    Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

  3. EPR of exchange coupled systems

    CERN Document Server

    Bencini, Alessandro

    2012-01-01

    From chemistry to solid state physics to biology, the applications of Electron Paramagnetic Resonance (EPR) are relevant to many areas. This unified treatment is based on the spin Hamiltonian approach and makes extensive use of irreducible tensor techniques to analyze systems in which two or more spins are magnetically coupled. This edition contains a new Introduction by coauthor Dante Gatteschi, a pioneer and scholar of molecular magnetism.The first two chapters review the foundations of exchange interactions, followed by examinations of the spectra of pairs and clusters, relaxation in oligon

  4. Invariant metrics for Hamiltonian systems

    International Nuclear Information System (INIS)

    Rangarajan, G.; Dragt, A.J.; Neri, F.

    1991-05-01

    In this paper, invariant metrics are constructed for Hamiltonian systems. These metrics give rise to norms on the space of homeogeneous polynomials of phase-space variables. For an accelerator lattice described by a Hamiltonian, these norms characterize the nonlinear content of the lattice. Therefore, the performance of the lattice can be improved by minimizing the norm as a function of parameters describing the beam-line elements in the lattice. A four-fold increase in the dynamic aperture of a model FODO cell is obtained using this procedure. 7 refs

  5. The Hamiltonian of the quantum trigonometric Calogero-Sutherland model in the exceptional algebra E8

    International Nuclear Information System (INIS)

    Fernandez Nunez, J; Garcia Fuertes, W; Perelomov, A M

    2009-01-01

    We express the Hamiltonian of the quantum trigonometric Calogero-Sutherland model for the Lie algebra E 8 and coupling constant κ by using the fundamental irreducible characters of the algebra as dynamical independent variables

  6. Riemannian geometry of Hamiltonian chaos: hints for a general theory.

    Science.gov (United States)

    Cerruti-Sola, Monica; Ciraolo, Guido; Franzosi, Roberto; Pettini, Marco

    2008-10-01

    We aim at assessing the validity limits of some simplifying hypotheses that, within a Riemmannian geometric framework, have provided an explanation of the origin of Hamiltonian chaos and have made it possible to develop a method of analytically computing the largest Lyapunov exponent of Hamiltonian systems with many degrees of freedom. Therefore, a numerical hypotheses testing has been performed for the Fermi-Pasta-Ulam beta model and for a chain of coupled rotators. These models, for which analytic computations of the largest Lyapunov exponents have been carried out in the mentioned Riemannian geometric framework, appear as paradigmatic examples to unveil the reason why the main hypothesis of quasi-isotropy of the mechanical manifolds sometimes breaks down. The breakdown is expected whenever the topology of the mechanical manifolds is nontrivial. This is an important step forward in view of developing a geometric theory of Hamiltonian chaos of general validity.

  7. A Coupled Hidden Markov Random Field Model for Simultaneous Face Clustering and Tracking in Videos

    KAUST Repository

    Wu, Baoyuan; Hu, Bao-Gang; Ji, Qiang

    2016-01-01

    Face clustering and face tracking are two areas of active research in automatic facial video processing. They, however, have long been studied separately, despite the inherent link between them. In this paper, we propose to perform simultaneous face

  8. Non-stoquastic Hamiltonians in quantum annealing via geometric phases

    Science.gov (United States)

    Vinci, Walter; Lidar, Daniel A.

    2017-09-01

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

  9. Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

    Science.gov (United States)

    Faraji, Shirin; Matsika, Spiridoula; Krylov, Anna I.

    2018-01-01

    We report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states' character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. The numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.

  10. The outbreak of SARS mirrored by bibliometric mapping: Combining bibliographic coupling with the complete link cluster method

    Directory of Open Access Journals (Sweden)

    Bo Jarneving

    2007-01-01

    Full Text Available In this study a novel method of science mapping is presented which combines bibliographic coupling, as a measure of document-document similarity, with an agglomerative hierarchical cluster method. The focus in this study is on the mapping of so called ‘core documents’, a concept presented first in 1995 by Glänzel and Czerwon. The term ‘core document’ denote documents that have a central position in the research front in terms of many and strong bibliographic coupling links. The identification and mapping of core documents usually requires a large multidisciplinary research setting and in this study the 2003 volume of the Science Citation Index was applied. From this database, a sub-set of core documents reporting on the outbreak of SARS in 2002 was chosen for the demonstration of the application of this mapping method. It was demonstrated that the method, in this case, successfully identified interpretable research themes and that iterative clustering on two subsequent levels of cluster agglomeration may provide with useful and current information.

  11. Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

    KAUST Repository

    Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A.; Neese, Frank; Cavallo, Luigi

    2017-01-01

    In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes

  12. Dynamical transitions in large systems of mean field-coupled Landau-Stuart oscillators: Extensive chaos and cluster states.

    Science.gov (United States)

    Ku, Wai Lim; Girvan, Michelle; Ott, Edward

    2015-12-01

    In this paper, we study dynamical systems in which a large number N of identical Landau-Stuart oscillators are globally coupled via a mean-field. Previously, it has been observed that this type of system can exhibit a variety of different dynamical behaviors. These behaviors include time periodic cluster states in which each oscillator is in one of a small number of groups for which all oscillators in each group have the same state which is different from group to group, as well as a behavior in which all oscillators have different states and the macroscopic dynamics of the mean field is chaotic. We argue that this second type of behavior is "extensive" in the sense that the chaotic attractor in the full phase space of the system has a fractal dimension that scales linearly with N and that the number of positive Lyapunov exponents of the attractor also scales linearly with N. An important focus of this paper is the transition between cluster states and extensive chaos as the system is subjected to slow adiabatic parameter change. We observe discontinuous transitions between the cluster states (which correspond to low dimensional dynamics) and the extensively chaotic states. Furthermore, examining the cluster state, as the system approaches the discontinuous transition to extensive chaos, we find that the oscillator population distribution between the clusters continually evolves so that the cluster state is always marginally stable. This behavior is used to reveal the mechanism of the discontinuous transition. We also apply the Kaplan-Yorke formula to study the fractal structure of the extensively chaotic attractors.

  13. Hamiltonian cycles in polyhedral maps

    Indian Academy of Sciences (India)

    We present a necessary and sufficient condition for existence of a contractible, non-separating and non-contractible separating Hamiltonian cycle in the edge graph of polyhedral maps on surfaces.We also present algorithms to construct such cycles whenever it exists where one of them is linear time and another is ...

  14. Maslov index for Hamiltonian systems

    Directory of Open Access Journals (Sweden)

    Alessandro Portaluri

    2008-01-01

    Full Text Available The aim of this article is to give an explicit formula for computing the Maslov index of the fundamental solutions of linear autonomous Hamiltonian systems in terms of the Conley-Zehnder index and the map time one flow.

  15. Hamiltonian formulation of the supermembrane

    International Nuclear Information System (INIS)

    Bergshoeff, E.; Sezgin, E.; Tanii, Y.

    1987-06-01

    The Hamiltonian formulation of the supermembrane theory in eleven dimensions is given. The covariant split of the first and second class constraints is exhibited, and their Dirac brackets are computed. Gauge conditions are imposed in such a way that the reparametrizations of the membrane with divergence free 2-vectors are unfixed. (author). 10 refs

  16. Relativistic non-Hamiltonian mechanics

    International Nuclear Information System (INIS)

    Tarasov, Vasily E.

    2010-01-01

    Relativistic particle subjected to a general four-force is considered as a nonholonomic system. The nonholonomic constraint in four-dimensional space-time represents the relativistic invariance by the equation for four-velocity u μ u μ + c 2 = 0, where c is the speed of light in vacuum. In the general case, four-forces are non-potential, and the relativistic particle is a non-Hamiltonian system in four-dimensional pseudo-Euclidean space-time. We consider non-Hamiltonian and dissipative systems in relativistic mechanics. Covariant forms of the principle of stationary action and the Hamilton's principle for relativistic mechanics of non-Hamiltonian systems are discussed. The equivalence of these principles is considered for relativistic particles subjected to potential and non-potential forces. We note that the equations of motion which follow from the Hamilton's principle are not equivalent to the equations which follow from the variational principle of stationary action. The Hamilton's principle and the principle of stationary action are not compatible in the case of systems with nonholonomic constraint and the potential forces. The principle of stationary action for relativistic particle subjected to non-potential forces can be used if the Helmholtz conditions are satisfied. The Hamilton's principle and the principle of stationary action are equivalent only for a special class of relativistic non-Hamiltonian systems.

  17. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hanshi; Bhaskaran-Nair, Kiran; Apra, Edoardo; Govind, Niranjan; Kowalski, Karol

    2014-10-02

    In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.

  18. Metastable states in parametrically excited multimode Hamiltonian systems

    CERN Document Server

    Kirr, E

    2003-01-01

    Consider a linear autonomous Hamiltonian system with time periodic bound state solutions. In this paper we study their dynamics under time almost periodic perturbations which are small, localized and Hamiltonian. The analysis proceeds through a reduction of the original infinite dimensional dynamical system to the dynamics of two coupled subsystems: a dominant m-dimensional system of ordinary differential equations (normal form), governing the projections onto the bound states and an infinite dimensional dispersive wave equation. The present work generalizes previous work of the authors, where the case of a single bound state is considered. Here, the interaction picture is considerably more complicated and requires deeper analysis, due to a multiplicity of bound states and the very general nature of the perturbation's time dependence. Parametric forcing induces coupling of bound states to continuum radiation modes, bound states directly to bound states, as well as coupling among bound states, which is mediate...

  19. Improving the implementation of tailored expectant management in subfertile couples: protocol for a cluster randomized trial

    NARCIS (Netherlands)

    Boogaard, N.M. van den; Kersten, F.A.M.; Goddijn, M.; Bossuyt, P.M.; Veen, F. van der; Hompes, P.G.; Hermens, R.P.M.G.; Braat, D.D.M.; Mol, B.W.; Nelen, W.L.D.M.; et al.,

    2013-01-01

    BACKGROUND: Prognostic models in reproductive medicine can help to identify subfertile couples who would benefit from fertility treatment. Expectant management in couples with a good chance of natural conception, i.e., tailored expectant management (TEM), prevents unnecessary treatment and is

  20. Improving the implementation of tailored expectant management in subfertile couples : protocol for a cluster randomized trial

    NARCIS (Netherlands)

    van den Boogaard, Noortje M; Kersten, Fleur A M; Goddijn, Mariëtte; Bossuyt, Patrick M M; van der Veen, Fulco; Hompes, Peter G A; Hermens, Rosella P M G; Braat, Didi D M; Mol, Ben Willem J; Nelen, Willianne L D M; Hoek, Annemieke

    2013-01-01

    BACKGROUND: Prognostic models in reproductive medicine can help to identify subfertile couples who would benefit from fertility treatment. Expectant management in couples with a good chance of natural conception, i.e., tailored expectant management (TEM), prevents unnecessary treatment and is

  1. Mathematical Modeling of Constrained Hamiltonian Systems

    NARCIS (Netherlands)

    Schaft, A.J. van der; Maschke, B.M.

    1995-01-01

    Network modelling of unconstrained energy conserving physical systems leads to an intrinsic generalized Hamiltonian formulation of the dynamics. Constrained energy conserving physical systems are directly modelled as implicit Hamiltonian systems with regard to a generalized Dirac structure on the

  2. Chimera and phase-cluster states in populations of coupled chemical oscillators

    Science.gov (United States)

    Tinsley, Mark R.; Nkomo, Simbarashe; Showalter, Kenneth

    2012-09-01

    Populations of coupled oscillators may exhibit two coexisting subpopulations, one with synchronized oscillations and the other with unsynchronized oscillations, even though all of the oscillators are coupled to each other in an equivalent manner. This phenomenon, discovered about ten years ago in theoretical studies, was then further characterized and named the chimera state after the Greek mythological creature made up of different animals. The highly counterintuitive coexistence of coherent and incoherent oscillations in populations of identical oscillators, each with an equivalent coupling structure, inspired great interest and a flurry of theoretical activity. Here we report on experimental studies of chimera states and their relation to other synchronization states in populations of coupled chemical oscillators. Our experiments with coupled Belousov-Zhabotinsky oscillators and corresponding simulations reveal chimera behaviour that differs significantly from the behaviour found in theoretical studies of phase-oscillator models.

  3. Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions.

    Science.gov (United States)

    Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen

    2016-05-21

    The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T-n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T-n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T-n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.

  4. Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

    Energy Technology Data Exchange (ETDEWEB)

    Eriksen, Janus J., E-mail: janusje@chem.au.dk; Jørgensen, Poul [qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Matthews, Devin A. [The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Gauss, Jürgen [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, D-55128 Mainz (Germany)

    2016-05-21

    The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T–n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T–n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T–n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.

  5. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

    Science.gov (United States)

    Pavošević, Fabijan; Neese, Frank; Valeev, Edward F.

    2014-08-01

    We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural orbitals (PNOs). A key feature is the reformulation of the explicitly correlated terms using geminal-spanning orbitals that greatly reduce the truncation errors of the F12 contribution. For the standard S66 benchmark of weak intermolecular interactions, the cc-pVDZ-F12 PNO CCSD F12 interaction energies reproduce the complete basis set CCSD limit with mean absolute error cost compared to the conventional CCSD F12.

  6. Performance of the coupled thermalhydraulics/neutron kinetics code R/P/C on workstation clusters and multiprocessor systems

    International Nuclear Information System (INIS)

    Hammer, C.; Paffrath, M.; Boeer, R.; Finnemann, H.; Jackson, C.J.

    1996-01-01

    The light water reactor core simulation code PANBOX has been coupled with the transient analysis code RELAP5 for the purpose of performing plant safety analyses with a three-dimensional (3-D) neutron kinetics model. The system has been parallelized to improve the computational efficiency. The paper describes the features of this system with emphasis on performance aspects. Performance results are given for different types of parallelization, i. e. for using an automatic parallelizing compiler, using the portable PVM platform on a workstation cluster, using PVM on a shared memory multiprocessor, and for using machine dependent interfaces. (author)

  7. Direct calculation of the spin stiffness on square, triangular and cubic lattices using the coupled cluster method

    OpenAIRE

    Krüger, S. E.; Darradi, R.; Richter, J.; Farnell, D. J. J

    2006-01-01

    We present a method for the direct calculation of the spin stiffness by means of the coupled cluster method. For the spin-half Heisenberg antiferromagnet on the square, the triangular and the cubic lattices we calculate the stiffness in high orders of approximation. For the square and the cubic lattices our results are in very good agreement with the best results available in the literature. For the triangular lattice our result is more precise than any other result obtained so far by other a...

  8. Geometric Hamiltonian structures and perturbation theory

    International Nuclear Information System (INIS)

    Omohundro, S.

    1984-08-01

    We have been engaged in a program of investigating the Hamiltonian structure of the various perturbation theories used in practice. We describe the geometry of a Hamiltonian structure for non-singular perturbation theory applied to Hamiltonian systems on symplectic manifolds and the connection with singular perturbation techniques based on the method of averaging

  9. Notch filters for port-Hamiltonian systems

    NARCIS (Netherlands)

    Dirksz, D.A.; Scherpen, J.M.A.; van der Schaft, A.J.; Steinbuch, M.

    2012-01-01

    In this paper a standard notch filter is modeled in the port-Hamiltonian framework. By having such a port-Hamiltonian description it is proven that the notch filter is a passive system. The notch filter can then be interconnected with another (nonlinear) port-Hamiltonian system, while preserving the

  10. Constructing Dense Graphs with Unique Hamiltonian Cycles

    Science.gov (United States)

    Lynch, Mark A. M.

    2012-01-01

    It is not difficult to construct dense graphs containing Hamiltonian cycles, but it is difficult to generate dense graphs that are guaranteed to contain a unique Hamiltonian cycle. This article presents an algorithm for generating arbitrarily large simple graphs containing "unique" Hamiltonian cycles. These graphs can be turned into dense graphs…

  11. The Hamiltonian of QED. Zero mode

    International Nuclear Information System (INIS)

    Zastavenko, L.G.

    1990-01-01

    We start with the standard QED Lagrangian. New derivation of the spinor QED Hamiltonian is given. We have taken into account the zero mode. Our derivation is faultless from the point of view of gauge invariance. It gives important corrections to the standard QED Hamiltonian. Our derivation of the Hamiltonian can be generalized to the case of QCD. 5 refs

  12. Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories

    Science.gov (United States)

    Guo, Yang; Becker, Ute; Neese, Frank

    2018-03-01

    Local correlation theories have been developed in two main flavors: (1) "direct" local correlation methods apply local approximation to the canonical equations and (2) fragment based methods reconstruct the correlation energy from a series of smaller calculations on subsystems. The present work serves two purposes. First, we investigate the relative efficiencies of the two approaches using the domain-based local pair natural orbital (DLPNO) approach as the "direct" method and the cluster in molecule (CIM) approach as the fragment based approach. Both approaches are applied in conjunction with second-order many-body perturbation theory (MP2) as well as coupled-cluster theory with single-, double- and perturbative triple excitations [CCSD(T)]. Second, we have investigated the possible merits of combining the two approaches by performing CIM calculations with DLPNO methods serving as the method of choice for performing the subsystem calculations. Our cluster-in-molecule approach is closely related to but slightly deviates from approaches in the literature since we have avoided real space cutoffs. Moreover, the neglected distant pair correlations in the previous CIM approach are considered approximately. Six very large molecules (503-2380 atoms) were studied. At both MP2 and CCSD(T) levels of theory, the CIM and DLPNO methods show similar efficiency. However, DLPNO methods are more accurate for 3-dimensional systems. While we have found only little incentive for the combination of CIM with DLPNO-MP2, the situation is different for CIM-DLPNO-CCSD(T). This combination is attractive because (1) the better parallelization opportunities offered by CIM; (2) the methodology is less memory intensive than the genuine DLPNO-CCSD(T) method and, hence, allows for large calculations on more modest hardware; and (3) the methodology is applicable and efficient in the frequently met cases, where the largest subsystem calculation is too large for the canonical CCSD(T) method.

  13. Effective hamiltonian calculations using incomplete model spaces

    International Nuclear Information System (INIS)

    Koch, S.; Mukherjee, D.

    1987-01-01

    It appears that the danger of encountering ''intruder states'' is substantially reduced if an effective hamiltonian formalism is developed for incomplete model spaces (IMS). In a Fock-space approach, the proof a ''connected diagram theorem'' is fairly straightforward with exponential-type of ansatze for the wave-operator W, provided the normalization chosen for W is separable. Operationally, one just needs a suitable categorization of the Fock-space operators into ''diagonal'' and ''non-diagonal'' parts that is generalization of the corresponding procedure for the complete model space. The formalism is applied to prototypical 2-electron systems. The calculations have been performed on the Cyber 205 super-computer. The authors paid special attention to an efficient vectorization for the construction and solution of the resulting coupled non-linear equations

  14. Efficient coupling of high intensity short laser pulses into snow clusters

    Science.gov (United States)

    Palchan, T.; Pecker, S.; Henis, Z.; Eisenmann, S.; Zigler, A.

    2007-01-01

    Measurements of energy absorption of high intensity laser pulses in snow clusters are reported. Targets consisting of sapphire coated with snow nanoparticles were found to absorb more than 95% of the incident light compared to 50% absorption in flat sapphire targets.

  15. Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

    Czech Academy of Sciences Publication Activity Database

    Banik, Subrata; Ravichandran, Lalitha; Brabec, J.; Hubač, I.; Kowalski, K.; Pittner, Jiří

    2015-01-01

    Roč. 142, č. 11 (2015), s. 114106 ISSN 0021-9606 R&D Projects: GA MŠk LH13117; GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : QUADRUPLY EXCITED CLUSTERS * QUASI-DEGENERATE STATES * DOUBLE-EXCITATION MODEL Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2015

  16. Hamiltonian PDEs and Frobenius manifolds

    International Nuclear Information System (INIS)

    Dubrovin, Boris A

    2008-01-01

    In the first part of this paper the theory of Frobenius manifolds is applied to the problem of classification of Hamiltonian systems of partial differential equations depending on a small parameter. Also developed is a deformation theory of integrable hierarchies including the subclass of integrable hierarchies of topological type. Many well-known examples of integrable hierarchies, such as the Korteweg-de Vries, non-linear Schroedinger, Toda, Boussinesq equations, and so on, belong to this subclass that also contains new integrable hierarchies. Some of these new integrable hierarchies may be important for applications. Properties of the solutions to these equations are studied in the second part. Consideration is given to the comparative study of the local properties of perturbed and unperturbed solutions near a point of gradient catastrophe. A Universality Conjecture is formulated describing the various types of critical behaviour of solutions to perturbed Hamiltonian systems near the point of gradient catastrophe of the unperturbed solution.

  17. Hamiltonian PDEs and Frobenius manifolds

    Energy Technology Data Exchange (ETDEWEB)

    Dubrovin, Boris A [Steklov Mathematical Institute, Russian Academy of Sciences, Moscow (Russian Federation)

    2008-12-31

    In the first part of this paper the theory of Frobenius manifolds is applied to the problem of classification of Hamiltonian systems of partial differential equations depending on a small parameter. Also developed is a deformation theory of integrable hierarchies including the subclass of integrable hierarchies of topological type. Many well-known examples of integrable hierarchies, such as the Korteweg-de Vries, non-linear Schroedinger, Toda, Boussinesq equations, and so on, belong to this subclass that also contains new integrable hierarchies. Some of these new integrable hierarchies may be important for applications. Properties of the solutions to these equations are studied in the second part. Consideration is given to the comparative study of the local properties of perturbed and unperturbed solutions near a point of gradient catastrophe. A Universality Conjecture is formulated describing the various types of critical behaviour of solutions to perturbed Hamiltonian systems near the point of gradient catastrophe of the unperturbed solution.

  18. Weak KAM for commuting Hamiltonians

    International Nuclear Information System (INIS)

    Zavidovique, M

    2010-01-01

    For two commuting Tonelli Hamiltonians, we recover the commutation of the Lax–Oleinik semi-groups, a result of Barles and Tourin (2001 Indiana Univ. Math. J. 50 1523–44), using a direct geometrical method (Stoke's theorem). We also obtain a 'generalization' of a theorem of Maderna (2002 Bull. Soc. Math. France 130 493–506). More precisely, we prove that if the phase space is the cotangent of a compact manifold then the weak KAM solutions (or viscosity solutions of the critical stationary Hamilton–Jacobi equation) for G and for H are the same. As a corollary we obtain the equality of the Aubry sets and of the Peierls barrier. This is also related to works of Sorrentino (2009 On the Integrability of Tonelli Hamiltonians Preprint) and Bernard (2007 Duke Math. J. 136 401–20)

  19. Hamiltonian dynamics of extended objects

    Science.gov (United States)

    Capovilla, R.; Guven, J.; Rojas, E.

    2004-12-01

    We consider relativistic extended objects described by a reparametrization-invariant local action that depends on the extrinsic curvature of the worldvolume swept out by the object as it evolves. We provide a Hamiltonian formulation of the dynamics of such higher derivative models which is motivated by the ADM formulation of general relativity. The canonical momenta are identified by looking at boundary behaviour under small deformations of the action; the relationship between the momentum conjugate to the embedding functions and the conserved momentum density is established. The canonical Hamiltonian is constructed explicitly; the constraints on the phase space, both primary and secondary, are identified and the role they play in the theory is described. The multipliers implementing the primary constraints are identified in terms of the ADM lapse and shift variables and Hamilton's equations are shown to be consistent with the Euler Lagrange equations.

  20. A Hamiltonian approach to Thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Baldiotti, M.C., E-mail: baldiotti@uel.br [Departamento de Física, Universidade Estadual de Londrina, 86051-990, Londrina-PR (Brazil); Fresneda, R., E-mail: rodrigo.fresneda@ufabc.edu.br [Universidade Federal do ABC, Av. dos Estados 5001, 09210-580, Santo André-SP (Brazil); Molina, C., E-mail: cmolina@usp.br [Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Av. Arlindo Bettio 1000, CEP 03828-000, São Paulo-SP (Brazil)

    2016-10-15

    In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.

  1. Hamiltonian description of bubble dynamics

    International Nuclear Information System (INIS)

    Maksimov, A. O.

    2008-01-01

    The dynamics of a nonspherical bubble in a liquid is described within the Hamiltonian formalism. Primary attention is focused on the introduction of the canonical variables into the computational algorithm. The expansion of the Dirichlet-Neumann operator in powers of the displacement of a bubble wall from an equilibrium position is obtained in the explicit form. The first three terms (more specifically, the second-, third-, and fourth-order terms) in the expansion of the Hamiltonian in powers of the canonical variables are determined. These terms describe the spectrum and interaction of three essentially different modes, i.e., monopole oscillations (pulsations), dipole oscillations (translational motions), and surface oscillations. The cubic nonlinearity is analyzed for the problem associated with the generation of Faraday ripples on the wall of a bubble in an acoustic field. The possibility of decay processes occurring in the course of interaction of surface oscillations for the first fifteen (experimentally observed) modes is investigated.

  2. Hamiltonian dynamics of extended objects

    International Nuclear Information System (INIS)

    Capovilla, R; Guven, J; Rojas, E

    2004-01-01

    We consider relativistic extended objects described by a reparametrization-invariant local action that depends on the extrinsic curvature of the worldvolume swept out by the object as it evolves. We provide a Hamiltonian formulation of the dynamics of such higher derivative models which is motivated by the ADM formulation of general relativity. The canonical momenta are identified by looking at boundary behaviour under small deformations of the action; the relationship between the momentum conjugate to the embedding functions and the conserved momentum density is established. The canonical Hamiltonian is constructed explicitly; the constraints on the phase space, both primary and secondary, are identified and the role they play in the theory is described. The multipliers implementing the primary constraints are identified in terms of the ADM lapse and shift variables and Hamilton's equations are shown to be consistent with the Euler-Lagrange equations

  3. Hamiltonian dynamics of extended objects

    Energy Technology Data Exchange (ETDEWEB)

    Capovilla, R [Departamento de FIsica, Centro de Investigacion y de Estudios Avanzados del IPN, Apdo Postal 14-740, 07000 Mexico, DF (Mexico); Guven, J [School of Theoretical Physics, Dublin Institute for Advanced Studies, 10 Burlington Road, Dublin 4 (Ireland); Rojas, E [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apdo Postal 70-543, 04510 Mexico, DF (Mexico)

    2004-12-07

    We consider relativistic extended objects described by a reparametrization-invariant local action that depends on the extrinsic curvature of the worldvolume swept out by the object as it evolves. We provide a Hamiltonian formulation of the dynamics of such higher derivative models which is motivated by the ADM formulation of general relativity. The canonical momenta are identified by looking at boundary behaviour under small deformations of the action; the relationship between the momentum conjugate to the embedding functions and the conserved momentum density is established. The canonical Hamiltonian is constructed explicitly; the constraints on the phase space, both primary and secondary, are identified and the role they play in the theory is described. The multipliers implementing the primary constraints are identified in terms of the ADM lapse and shift variables and Hamilton's equations are shown to be consistent with the Euler-Lagrange equations.

  4. A Hamiltonian approach to Thermodynamics

    International Nuclear Information System (INIS)

    Baldiotti, M.C.; Fresneda, R.; Molina, C.

    2016-01-01

    In the present work we develop a strictly Hamiltonian approach to Thermodynamics. A thermodynamic description based on symplectic geometry is introduced, where all thermodynamic processes can be described within the framework of Analytic Mechanics. Our proposal is constructed on top of a usual symplectic manifold, where phase space is even dimensional and one has well-defined Poisson brackets. The main idea is the introduction of an extended phase space where thermodynamic equations of state are realized as constraints. We are then able to apply the canonical transformation toolkit to thermodynamic problems. Throughout this development, Dirac’s theory of constrained systems is extensively used. To illustrate the formalism, we consider paradigmatic examples, namely, the ideal, van der Waals and Clausius gases. - Highlights: • A strictly Hamiltonian approach to Thermodynamics is proposed. • Dirac’s theory of constrained systems is extensively used. • Thermodynamic equations of state are realized as constraints. • Thermodynamic potentials are related by canonical transformations.

  5. On the domain of the Nelson Hamiltonian

    Science.gov (United States)

    Griesemer, M.; Wünsch, A.

    2018-04-01

    The Nelson Hamiltonian is unitarily equivalent to a Hamiltonian defined through a closed, semibounded quadratic form, the unitary transformation being explicitly known and due to Gross. In this paper, we study the mapping properties of the Gross-transform in order to characterize the regularity properties of vectors in the form domain of the Nelson Hamiltonian. Since the operator domain is a subset of the form domain, our results apply to vectors in the domain of the Hamiltonian as well. This work is a continuation of our previous work on the Fröhlich Hamiltonian.

  6. Experimental synchronization of chaos in a large ring of mutually coupled single-transistor oscillators: Phase, amplitude, and clustering effects

    Energy Technology Data Exchange (ETDEWEB)

    Minati, Ludovico, E-mail: lminati@ieee.org, E-mail: ludovico.minati@unitn.it [MR-Lab, Center for Mind/Brain Science, University of Trento, Italy and Scientific Department, Fondazione IRCCS Istituto Neurologico Carlo Besta, Milan (Italy)

    2014-12-01

    In this paper, experimental evidence of multiple synchronization phenomena in a large (n = 30) ring of chaotic oscillators is presented. Each node consists of an elementary circuit, generating spikes of irregular amplitude and comprising one bipolar junction transistor, one capacitor, two inductors, and one biasing resistor. The nodes are mutually coupled to their neighbours via additional variable resistors. As coupling resistance is decreased, phase synchronization followed by complete synchronization is observed, and onset of synchronization is associated with partial synchronization, i.e., emergence of communities (clusters). While component tolerances affect community structure, the general synchronization properties are maintained across three prototypes and in numerical simulations. The clusters are destroyed by adding long distance connections with distant notes, but are otherwise relatively stable with respect to structural connectivity changes. The study provides evidence that several fundamental synchronization phenomena can be reliably observed in a network of elementary single-transistor oscillators, demonstrating their generative potential and opening way to potential applications of this undemanding setup in experimental modelling of the relationship between network structure, synchronization, and dynamical properties.

  7. Experimental synchronization of chaos in a large ring of mutually coupled single-transistor oscillators: Phase, amplitude, and clustering effects

    International Nuclear Information System (INIS)

    Minati, Ludovico

    2014-01-01

    In this paper, experimental evidence of multiple synchronization phenomena in a large (n = 30) ring of chaotic oscillators is presented. Each node consists of an elementary circuit, generating spikes of irregular amplitude and comprising one bipolar junction transistor, one capacitor, two inductors, and one biasing resistor. The nodes are mutually coupled to their neighbours via additional variable resistors. As coupling resistance is decreased, phase synchronization followed by complete synchronization is observed, and onset of synchronization is associated with partial synchronization, i.e., emergence of communities (clusters). While component tolerances affect community structure, the general synchronization properties are maintained across three prototypes and in numerical simulations. The clusters are destroyed by adding long distance connections with distant notes, but are otherwise relatively stable with respect to structural connectivity changes. The study provides evidence that several fundamental synchronization phenomena can be reliably observed in a network of elementary single-transistor oscillators, demonstrating their generative potential and opening way to potential applications of this undemanding setup in experimental modelling of the relationship between network structure, synchronization, and dynamical properties

  8. Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

    Science.gov (United States)

    Sørensen, L. K.; Fleig, T.; Olsen, J.

    2009-08-01

    Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

  9. Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

    International Nuclear Information System (INIS)

    Soerensen, L K; Fleig, T; Olsen, J

    2009-01-01

    Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

  10. Contact symmetries and Hamiltonian thermodynamics

    International Nuclear Information System (INIS)

    Bravetti, A.; Lopez-Monsalvo, C.S.; Nettel, F.

    2015-01-01

    It has been shown that contact geometry is the proper framework underlying classical thermodynamics and that thermodynamic fluctuations are captured by an additional metric structure related to Fisher’s Information Matrix. In this work we analyse several unaddressed aspects about the application of contact and metric geometry to thermodynamics. We consider here the Thermodynamic Phase Space and start by investigating the role of gauge transformations and Legendre symmetries for metric contact manifolds and their significance in thermodynamics. Then we present a novel mathematical characterization of first order phase transitions as equilibrium processes on the Thermodynamic Phase Space for which the Legendre symmetry is broken. Moreover, we use contact Hamiltonian dynamics to represent thermodynamic processes in a way that resembles the classical Hamiltonian formulation of conservative mechanics and we show that the relevant Hamiltonian coincides with the irreversible entropy production along thermodynamic processes. Therefore, we use such property to give a geometric definition of thermodynamically admissible fluctuations according to the Second Law of thermodynamics. Finally, we show that the length of a curve describing a thermodynamic process measures its entropy production

  11. Generic Local Hamiltonians are Gapless

    Science.gov (United States)

    Movassagh, Ramis

    2017-12-01

    We prove that generic quantum local Hamiltonians are gapless. In fact, we prove that there is a continuous density of states above the ground state. The Hamiltonian can be on a lattice in any spatial dimension or on a graph with a bounded maximum vertex degree. The type of interactions allowed for include translational invariance in a disorder (i.e., probabilistic) sense with some assumptions on the local distributions. Examples include many-body localization and random spin models. We calculate the scaling of the gap with the system's size when the local terms are distributed according to a Gaussian β orthogonal random matrix ensemble. As a corollary, there exist finite size partitions with respect to which the ground state is arbitrarily close to a product state. When the local eigenvalue distribution is discrete, in addition to the lack of an energy gap in the limit, we prove that the ground state has finite size degeneracies. The proofs are simple and constructive. This work excludes the important class of truly translationally invariant Hamiltonians where the local terms are all equal.

  12. Hamiltonian dynamics of preferential attachment

    International Nuclear Information System (INIS)

    Zuev, Konstantin; Papadopoulos, Fragkiskos; Krioukov, Dmitri

    2016-01-01

    Prediction and control of network dynamics are grand-challenge problems in network science. The lack of understanding of fundamental laws driving the dynamics of networks is among the reasons why many practical problems of great significance remain unsolved for decades. Here we study the dynamics of networks evolving according to preferential attachment (PA), known to approximate well the large-scale growth dynamics of a variety of real networks. We show that this dynamics is Hamiltonian, thus casting the study of complex networks dynamics to the powerful canonical formalism, in which the time evolution of a dynamical system is described by Hamilton’s equations. We derive the explicit form of the Hamiltonian that governs network growth in PA. This Hamiltonian turns out to be nearly identical to graph energy in the configuration model, which shows that the ensemble of random graphs generated by PA is nearly identical to the ensemble of random graphs with scale-free degree distributions. In other words, PA generates nothing but random graphs with power-law degree distribution. The extension of the developed canonical formalism for network analysis to richer geometric network models with non-degenerate groups of symmetries may eventually lead to a system of equations describing network dynamics at small scales. (paper)

  13. The early phases of galaxy clusters formation in IR: coupling hydrodynamical simulations with GRASIL-3D

    Science.gov (United States)

    Granato, Gian Luigi; Ragone-Figueroa, Cinthia; Domínguez-Tenreiro, Rosa; Obreja, Aura; Borgani, Stefano; De Lucia, Gabriella; Murante, Giuseppe

    2015-06-01

    We compute and study the infrared and sub-mm properties of high-redshift (z ≳ 1) simulated clusters and protoclusters. The results of a large set of hydrodynamical zoom-in simulations including active galactic nuclei (AGN) feedback, have been treated with the recently developed radiative transfer code GRASIL-3D, which accounts for the effect of dust reprocessing in an arbitrary geometry. Here, we have slightly generalized the code to adapt it to the present purpose. Then we have post-processed boxes of physical size 2 Mpc encompassing each of the 24 most massive clusters identified at z = 0, at several redshifts between 0.5 and 3, producing IR and sub-mm mock images of these regions and spectral energy distributions (SEDs) of the radiation coming out from them. While this field is in its infancy from the observational point of view, rapid development is expected in the near future thanks to observations performed in the far-IR and sub-mm bands. Notably, we find that in this spectral regime our prediction are little affected by the assumption required by this post-processing, and the emission is mostly powered by star formation (SF) rather than accretion on to super massive black hole (SMBH). The comparison with the little observational information currently available, highlights that the simulated cluster regions never attain the impressive star formation rates suggested by these observations. This problem becomes more intriguing taking into account that the brightest cluster galaxies (BCGs) in the same simulations turn out to be too massive. It seems that the interplay between the feedback schemes and the star formation model should be revised, possibly incorporating a positive feedback mode.

  14. Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

    Science.gov (United States)

    Smith, Brendan; Akimov, Alexey V.

    2018-04-01

    A simple and robust methodology, dubbed Entangled Trajectories Hamiltonian Dynamics (ETHD), is developed to capture quantum nuclear effects such as tunneling and zero-point energy through the coupling of multiple classical trajectories. The approach reformulates the classically mapped second-order Quantized Hamiltonian Dynamics (QHD-2) in terms of coupled classical trajectories. The method partially enforces the uncertainty principle and facilitates tunneling. The applicability of the method is demonstrated by studying the dynamics in symmetric double well and cubic metastable state potentials. The methodology is validated using exact quantum simulations and is compared to QHD-2. We illustrate its relationship to the rigorous Bohmian quantum potential approach, from which ETHD can be derived. Our simulations show a remarkable agreement of the ETHD calculation with the quantum results, suggesting that ETHD may be a simple and inexpensive way of including quantum nuclear effects in molecular dynamics simulations.

  15. Towards a nonperturbative calculation of weak Hamiltonian Wilson coefficients

    Science.gov (United States)

    Bruno, Mattia; Lehner, Christoph; Soni, Amarjit; Rbc; Ukqcd Collaborations

    2018-04-01

    We propose a method to compute the Wilson coefficients of the weak effective Hamiltonian to all orders in the strong coupling constant using Lattice QCD simulations. We perform our calculations adopting an unphysically light weak boson mass of around 2 GeV. We demonstrate that systematic errors for the Wilson coefficients C1 and C2 , related to the current-current four-quark operators, can be controlled and present a path towards precise determinations in subsequent works.

  16. Inter-cluster coupling effects in high-spin molecular magnets

    International Nuclear Information System (INIS)

    Affronte, M.; Lasjaunias, J.C.; Wernsdorfer, W.; Sessoli, R.; Gatteschi, D.; Heath, S.L.; Fort, A.; Rettori, A.

    2004-01-01

    We report evidences of antiferromagnetic (AF) transition in Fe 19 metheidi, a new molecular nanomagnet with a total spin S=((33)/(2)), among the highest known so far. The temperature (T) dependence of specific heat (C) shows a λ-anomaly at 1.19 K and at the same temperature an anomaly is also observed in the low field (B<0.12 T) magnetization M-vs.-T curves. Since the dipolar interaction between clusters is estimated to be ∼190 mK, the origin of the AF transition is probably due to superexchange

  17. Inter-cluster coupling effects in high-spin molecular magnets

    Energy Technology Data Exchange (ETDEWEB)

    Affronte, M.; Lasjaunias, J.C.; Wernsdorfer, W.; Sessoli, R.; Gatteschi, D.; Heath, S.L.; Fort, A. E-mail: fort@fi.infn.it; Rettori, A

    2004-05-01

    We report evidences of antiferromagnetic (AF) transition in Fe{sub 19}metheidi, a new molecular nanomagnet with a total spin S=((33)/(2)), among the highest known so far. The temperature (T) dependence of specific heat (C) shows a {lambda}-anomaly at 1.19 K and at the same temperature an anomaly is also observed in the low field (B<0.12 T) magnetization M-vs.-T curves. Since the dipolar interaction between clusters is estimated to be {approx}190 mK, the origin of the AF transition is probably due to superexchange.

  18. Hamiltonian Chaos and Fractional Dynamics

    International Nuclear Information System (INIS)

    Combescure, M

    2005-01-01

    This book provides an introduction and discussion of the main issues in the current understanding of classical Hamiltonian chaos, and of its fractional space-time structure. It also develops the most complex and open problems in this context, and provides a set of possible applications of these notions to some fundamental questions of dynamics: complexity and entropy of systems, foundation of classical statistical physics on the basis of chaos theory, and so on. Starting with an introduction of the basic principles of the Hamiltonian theory of chaos, the book covers many topics that can be found elsewhere in the literature, but which are collected here for the readers' convenience. In the last three parts, the author develops topics which are not typically included in the standard textbooks; among them are: - the failure of the traditional description of chaotic dynamics in terms of diffusion equations; - he fractional kinematics, its foundation and renormalization group analysis; - 'pseudo-chaos', i.e. kinetics of systems with weak mixing and zero Lyapunov exponents; - directional complexity and entropy. The purpose of this book is to provide researchers and students in physics, mathematics and engineering with an overview of many aspects of chaos and fractality in Hamiltonian dynamical systems. In my opinion it achieves this aim, at least provided researchers and students (mainly those involved in mathematical physics) can complement this reading with comprehensive material from more specialized sources which are provided as references and 'further reading'. Each section contains introductory pedagogical material, often illustrated by figures coming from several numerical simulations which give the feeling of what's going on, and thus is very useful to the reader who is not very familiar with the topics presented. Some problems are included at the end of most sections to help the reader to go deeper into the subject. My one regret is that the book does not

  19. Coherent states for quadratic Hamiltonians

    International Nuclear Information System (INIS)

    Contreras-Astorga, Alonso; Fernandez C, David J; Velazquez, Mercedes

    2011-01-01

    The coherent states for a set of quadratic Hamiltonians in the trap regime are constructed. A matrix technique which allows us to directly identify the creation and annihilation operators will be presented. Then, the coherent states as simultaneous eigenstates of the annihilation operators will be derived, and will be compared with those attained through the displacement operator method. The corresponding wavefunction will be found, and a general procedure for obtaining several mean values involving the canonical operators in these states will be described. The results will be illustrated through the asymmetric Penning trap.

  20. Integrable and nonintegrable Hamiltonian systems

    International Nuclear Information System (INIS)

    Percival, I.

    1986-01-01

    Traditionally Hamiltonian systems with a finite number of degrees of freedom have been divided into those with few degrees of freedom which were supposed to exhibit some kind of regular ordered motions and those with large numbers of degrees of freedom for which the methods of statistical mechanics should be used. The last few decades have seen a complete change of view. The change of view affects almost all the practical applications, particularly in mathematical physics, which has been dominated for many decades by linear mathematics, coming from quantum theory. The authors consider how this change of view affects some specific applications of dynamics and also the relation between dynamical theory and applications

  1. Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Prakash; Morales, Jorge A., E-mail: jorge.morales@ttu.edu [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Perera, Ajith [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Department of Chemistry, Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

    2013-11-07

    Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. In this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate

  2. Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran; Brabec, Jiri; Apra, Edoardo; van Dam, Hubertus JJ; Pittner, Jiri; Kowalski, Karol

    2012-09-07

    In this paper we discuss the performance of the non-iterative State-Specific Mul- tireference Coupled Cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with the exact full configuration interaction results (FCI) for small systems (H2O, N2, and Be3). For larger systems (naphthyne isomers and -carotene), the non-iterative BW-MRCCSD(T) and Mk-MRCCSD(T) methods are compared against the results obtained with the single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of pro- cessor groups.

  3. Perspective: Quantum Hamiltonians for optical interactions

    Science.gov (United States)

    Andrews, David L.; Jones, Garth A.; Salam, A.; Woolley, R. Guy

    2018-01-01

    The multipolar Hamiltonian of quantum electrodynamics is extensively employed in chemical and optical physics to treat rigorously the interaction of electromagnetic fields with matter. It is also widely used to evaluate intermolecular interactions. The multipolar version of the Hamiltonian is commonly obtained by carrying out a unitary transformation of the Coulomb gauge Hamiltonian that goes by the name of Power-Zienau-Woolley (PZW). Not only does the formulation provide excellent agreement with experiment, and versatility in its predictive ability, but also superior physical insight. Recently, the foundations and validity of the PZW Hamiltonian have been questioned, raising a concern over issues of gauge transformation and invariance, and whether observable quantities obtained from unitarily equivalent Hamiltonians are identical. Here, an in-depth analysis of theoretical foundations clarifies the issues and enables misconceptions to be identified. Claims of non-physicality are refuted: the PZW transformation and ensuing Hamiltonian are shown to rest on solid physical principles and secure theoretical ground.

  4. The heterogeneous response method applied to couple the average pin cell and bulk moderator in cluster geometry

    International Nuclear Information System (INIS)

    Lerner, A.M.

    1986-01-01

    The first step towards evaluation of the neutron flux throughout a fuel cluster usually consists of obtaining the multigroup flux distribution in the average pin cell and in the circular outside system of shroud and bulk moderator. Here, an application of the so-called heterogeneous response method (HRM) is described to find this multigroup flux. The rather complex geometry is reduced to a microsystem, the average pin cell, and the outside or macrosystem of shroud and bulk moderator. In each of these systems, collision probabilities are used to obtain their response fluxes caused by sources and in-currents. The two systems are then coupled by cosine currents across that fraction of the average pin-cell boundary, called 'window', that represents the average common boundary between pin cells and the outside system. (author)

  5. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko

    2010-01-01

    Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...

  6. Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether

    Energy Technology Data Exchange (ETDEWEB)

    Beaujean, Pierre; Champagne, Benoît, E-mail: benoit.champagne@unamur.be [Laboratoire de Chimie Théorique, Unité de Chimie Physique Théorique et Structurale, University of Namur, Rue de Bruxelles 61, B-5000 Namur (Belgium)

    2016-07-28

    The static and dynamic first (β{sub ‖}) and second (γ{sub ‖}) hyperpolarizabilities of water, methanol, and dimethyl ether have been evaluated within the response function approach using a hierarchy of coupled cluster levels of approximation and doubly augmented correlation consistent atomic basis sets. For the three compounds, the electronic β{sub ‖} and γ{sub ‖} values calculated at the CCSD and CC3 levels are in good agreement with gas phase electric field-induced second harmonic generation (EFISHG) measurements. In addition, for dimethyl ether, the frequency dispersion of both properties follows closely recent experimental values [V. W. Couling and D. P. Shelton, J. Chem. Phys. 143, 224307 (2015)] demonstrating the reliability of these methods and levels of approximation. This also suggests that the vibrational contributions to the EFISHG responses of these molecules are small.

  7. A valence-universal coupled-cluster single- and double-excitations method for atoms: Pt. 3

    International Nuclear Information System (INIS)

    Jankowski, K.; Malinowski, P.

    1994-01-01

    To better understand the problems met when solving the equations of VU-CC approaches in the presence of intruder states, we are concerned with the following aspects of the solvability problem for sets of non-linear equations: the existence and properties of multiple solutions and the attainability of these solutions by means of various numerical methods. Our study is concentrated on the equations obtained for Be within the framework of the recently formulated atomically oriented form of the valence-universal coupled-cluster theory accounting for one- and two-electron excitations (VU-CCSD/R) and based on the complete model space (2s 2 , 2p 2 ). Six pairs of multiple solutions representing four 1 S states are found and discussed. Three of these solutions provide amplitudes describing the 2p 2 1 S state for which the intruder state problem has been considered as extremely serious. Several known numerical methods have been applied to solve the same set of non-linear equations for the two-valence cluster amplitudes. It is shown that these methods perform quite differently in the presence of intruder states, which seems to indicate that the intruder state problem for VU-CC methods is partly caused by the commonly used methods of solving the non-linear equations. (author)

  8. Hamiltonian formulation of reduced magnetohydrodynamics

    International Nuclear Information System (INIS)

    Morrison, P.J.; Hazeltine, R.D.

    1983-07-01

    Reduced magnetohydrodynamics (RMHD) has become a principal tool for understanding nonlinear processes, including disruptions, in tokamak plasmas. Although analytical studies of RMHD turbulence have been useful, the model's impressive ability to simulate tokamak fluid behavior has been revealed primarily by numerical solution. The present work describes a new analytical approach, not restricted to turbulent regimes, based on Hamiltonian field theory. It is shown that the nonlinear (ideal) RMHD system, in both its high-beta and low-beta versions, can be expressed in Hanmiltonian form. Thus a Poisson bracket, [ , ], is constructed such that each RMHD field quantitity, xi/sub i/, evolves according to xi/sub i/ = [xi/sub i/,H], where H is the total field energy. The new formulation makes RMHD accessible to the methodology of Hamiltonian mechanics; it has lead, in particular, to the recognition of new RMHD invariants and even exact, nonlinear RMHD solutions. A canonical version of the Poisson bracket, which requires the introduction of additional fields, leads to a nonlinear variational principle for time-dependent RMHD

  9. General technique to produce isochronous Hamiltonians

    International Nuclear Information System (INIS)

    Calogero, F; Leyvraz, F

    2007-01-01

    We introduce a new technique-characterized by an arbitrary positive constant Ω, with which we associate the period T = 2π/Ω-to 'Ω-modify' a Hamiltonian so that the new Hamiltonian thereby obtained is entirely isochronous, namely it yields motions all of which (except possibly for a lower dimensional set of singular motions) are periodic with the same fixed period T in all their degrees of freedom. This technique transforms real autonomous Hamiltonians into Ω-modified Hamiltonians which are also real and autonomous, and it is widely applicable, for instance, to the most general many-body problem characterized by Newtonian equations of motion ('acceleration equal force') provided it is translation invariant. The Ω-modified Hamiltonians are of course not translation invariant, but for Ω = 0 they reduce (up to marginal changes) to the unmodified Hamiltonians they were obtained from. Hence, when this technique is applied to translation-invariant Hamiltonians yielding, in their center-of-mass systems, chaotic motions with a natural time scale much smaller than T, the corresponding Ω-modified Hamiltonians shall display a chaotic behavior for quite some time before the isochronous character of the motions takes over. We moreover show that the quantized versions of these Ω-modified Hamiltonians feature equispaced spectra

  10. Collective Hamiltonians for dipole giant resonances

    International Nuclear Information System (INIS)

    Weiss, L.I.

    1991-07-01

    The collective hamiltonian for the Giant Dipole resonance (GDR), in the Goldhaber-Teller-Model, is analytically constructed using the semiclassical and generator coordinates method. Initially a conveniently parametrized set of many body wave functions and a microscopic hamiltonian, the Skyrme hamiltonian - are used. These collective Hamiltonians are applied to the investigation of the GDR, in He 4 , O 16 and Ca 40 nuclei. Also the energies and spectra of the GDR are obtained in these nuclei. The two sets of results are compared, and the zero point energy effects analysed. (author)

  11. Canonical transformations and hamiltonian path integrals

    International Nuclear Information System (INIS)

    Prokhorov, L.V.

    1982-01-01

    Behaviour of the Hamiltonian path integrals under canonical transformations produced by a generator, is investigated. An exact form is determined for the kernel of the unitary operator realizing the corresponding quantum transformation. Equivalence rules are found (the Hamiltonian formalism, one-dimensional case) enabling one to exclude non-standard terms from the action. It is shown that the Hamiltonian path integral changes its form under cononical transformations: in the transformed expression besides the classical Hamiltonian function there appear some non-classical terms

  12. Noncanonical Hamiltonian methods in plasma dynamics

    International Nuclear Information System (INIS)

    Kaufman, A.N.

    1981-11-01

    A Hamiltonian approach to plasma dynamics has numerous advantages over equivalent formulations which ignore the underlying Hamiltonian structure. In addition to achieving a deeper understanding of processes, Hamiltonian methods yield concise expressions (such as the Kubo form for linear susceptibility), greatly shorten the length of calculations, expose relationships (such as between the ponderomotive Hamiltonian and the linear susceptibility), determine invariants in terms of symmetry operations, and cover situations of great generality. In addition, they yield the Poincare invariants, in particular Liouville volume and adiabatic actions

  13. The quadratic-form identity for constructing Hamiltonian structures of the NLS-MKdV hierarchy and multi-component Levi hierarchy

    International Nuclear Information System (INIS)

    Dong Huanhe; Wang Xiangrong

    2008-01-01

    The trace identity is extended to the quadratic-form identity. The Hamiltonian structures of the NLS-MKdV hierarchy, and integrable coupling of multi-component Levi hierarchy are obtained by the quadratic-form identity. The method can be used to produce the Hamiltonian structures of the other integrable couplings or multi-component hierarchies

  14. Hamiltonian reductions in plasma physics about intrinsic gyrokinetic

    International Nuclear Information System (INIS)

    Guillebon de Resnes, L. de

    2013-01-01

    Gyrokinetic is a key model for plasma micro-turbulence, commonly used for fusion plasmas or small-scale astrophysical turbulence, for instance. The model still suffers from several issues, which could imply to reconsider the equations. This thesis dissertation clarifies three of them. First, one of the coordinates caused questions, both from a physical and from a mathematical point of view; a suitable constrained coordinate is introduced, which removes the issues from the theory and explains the intrinsic structures underlying the questions. Second, the perturbative coordinate transformation for gyrokinetic was computed only at lowest orders; explicit induction relations are obtained to go arbitrary order in the expansion. Third, the introduction of the coupling between the plasma and the electromagnetic field was not completely satisfactory; using the Hamiltonian structure of the dynamics, it is implemented in a more appropriate way, with strong consequences on the gyrokinetic equations, especially about their Hamiltonian structure. In order to address these three main points, several other results are obtained, for instance about the origin of the guiding-center adiabatic invariant, about a very efficient minimal guiding center transformation, or about an intermediate Hamiltonian model between Vlasov-Maxwell and gyrokinetic, where the characteristics include both the slow guiding-center dynamics and the fast gyro-angle dynamics. In addition, various reduction methods are used, introduced or developed, e.g. a Lie-transform of the equations of motion, a lifting method to transfer particle reductions to the corresponding Hamiltonian field dynamics, or a truncation method related both to Dirac's theory of constraints and to a projection onto a Lie-subalgebra. Besides gyrokinetic, this is useful to clarify other Hamiltonian reductions in plasma physics, for instance for incompressible or electrostatic dynamics, for magnetohydrodynamics, or for fluid closures including

  15. Identity of the SU(3) model phenomenological hamiltonian and the hamiltonian of nonaxial rotator

    International Nuclear Information System (INIS)

    Filippov, G.F.; Avramenko, V.I.; Sokolov, A.M.

    1984-01-01

    Interpretation of nonspheric atomic nuclei spectra on the basis of phenomenological hamiltonians of SU(3) model showed satisfactory agreement of simulation calculations with experimental data. Meanwhile physical sense of phenomenological hamiltonians was not yet discussed. It is shown that phenomenological hamiltonians of SU(3) model are reduced to hamiltonian of nonaxial rotator but with additional items of the third and fourth powers angular momentum operator of rotator

  16. Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples.

    Science.gov (United States)

    van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A

    2011-01-11

    In the past couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher-order computational chemistry methods, previously considered intractable. As the system sizes continue to increase, the computational chemistry domain continues to escalate this trend using parallel computing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced Mean Time Between Failures (MTBF), currently on the order of days and projected to be on the order of hours for upcoming extreme scale systems. While traditional disk-based check pointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and implementing an efficient fault tolerant version of the Coupled Cluster (CC) method with NWChem, using in-memory data redundancy. We present the challenges associated with our design, including an efficient data storage model, maintenance of at least one consistent data copy, and the recovery process. Our performance evaluation without faults shows that the current design exhibits a small overhead. In the presence of a simulated fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.

  17. Hamiltonian closures in fluid models for plasmas

    Science.gov (United States)

    Tassi, Emanuele

    2017-11-01

    This article reviews recent activity on the Hamiltonian formulation of fluid models for plasmas in the non-dissipative limit, with emphasis on the relations between the fluid closures adopted for the different models and the Hamiltonian structures. The review focuses on results obtained during the last decade, but a few classical results are also described, in order to illustrate connections with the most recent developments. With the hope of making the review accessible not only to specialists in the field, an introduction to the mathematical tools applied in the Hamiltonian formalism for continuum models is provided. Subsequently, we review the Hamiltonian formulation of models based on the magnetohydrodynamics description, including those based on the adiabatic and double adiabatic closure. It is shown how Dirac's theory of constrained Hamiltonian systems can be applied to impose the incompressibility closure on a magnetohydrodynamic model and how an extended version of barotropic magnetohydrodynamics, accounting for two-fluid effects, is amenable to a Hamiltonian formulation. Hamiltonian reduced fluid models, valid in the presence of a strong magnetic field, are also reviewed. In particular, reduced magnetohydrodynamics and models assuming cold ions and different closures for the electron fluid are discussed. Hamiltonian models relaxing the cold-ion assumption are then introduced. These include models where finite Larmor radius effects are added by means of the gyromap technique, and gyrofluid models. Numerical simulations of Hamiltonian reduced fluid models investigating the phenomenon of magnetic reconnection are illustrated. The last part of the review concerns recent results based on the derivation of closures preserving a Hamiltonian structure, based on the Hamiltonian structure of parent kinetic models. Identification of such closures for fluid models derived from kinetic systems based on the Vlasov and drift-kinetic equations are presented, and

  18. Identification of hidden relationships from the coupling of hydrophobic cluster analysis and domain architecture information.

    Science.gov (United States)

    Faure, Guilhem; Callebaut, Isabelle

    2013-07-15

    Describing domain architecture is a critical step in the functional characterization of proteins. However, some orphan domains do not match any profile stored in dedicated domain databases and are thereby difficult to analyze. We present here an original novel approach, called TREMOLO-HCA, for the analysis of orphan domain sequences and inspired from our experience in the use of Hydrophobic Cluster Analysis (HCA). Hidden relationships between protein sequences can be more easily identified from the PSI-BLAST results, using information on domain architecture, HCA plots and the conservation degree of amino acids that may participate in the protein core. This can lead to reveal remote relationships with known families of domains, as illustrated here with the identification of a hidden Tudor tandem in the human BAHCC1 protein and a hidden ET domain in the Saccharomyces cerevisiae Taf14p and human AF9 proteins. The results obtained in such a way are consistent with those provided by HHPRED, based on pairwise comparisons of HHMs. Our approach can, however, be applied even in absence of domain profiles or known 3D structures for the identification of novel families of domains. It can also be used in a reverse way for refining domain profiles, by starting from known protein domain families and identifying highly divergent members, hitherto considered as orphan. We provide a possible integration of this approach in an open TREMOLO-HCA package, which is fully implemented in python v2.7 and is available on request. Instructions are available at http://www.impmc.upmc.fr/∼callebau/tremolohca.html. isabelle.callebaut@impmc.upmc.fr Supplementary Data are available at Bioinformatics online.

  19. Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

    Science.gov (United States)

    Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this

  20. Quasi-superconformal algebras in two dimensions and hamiltonian reduction

    International Nuclear Information System (INIS)

    Romans, L.J.

    1991-01-01

    In the standard quantum hamiltonian reduction, constraining the SL(3, R) WZNW model leads to a model of Zamolodchikov's W 3 -symmetry. In recent work, Polyakov and Bershadsky have considered an alternative reduction which leads to a new algebra, W 3 2 , a nonlinear extension of the Virasoro algebra by a spin-1 current and two bosonic spin-3/2 currents. Motivated by this result, we display two new infinite series of nonlinear extended conformal algebras, containing 2N bosonic spin-3/2 currents and spin-1 Kac-Moody currents for either U(N) or Sp(2 N); the W 3 2 algebra appears as the N = 1 member of the U(N) series. We discuss the relationship between these algebras and the Knizhnik-Bershadsky superconformal algebras, and provide realisations in terms of free fields coupled to Kac-Moody currents. We propose a specific procedure for obtaining the algebras for general N through hamiltonian reduction. (orig.)

  1. Quadratic time dependent Hamiltonians and separation of variables

    Science.gov (United States)

    Anzaldo-Meneses, A.

    2017-06-01

    Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green's function is obtained and a comparison with the classical Hamilton-Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei-Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü-Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems.

  2. Generalized massive gravity in arbitrary dimensions and its Hamiltonian formulation

    International Nuclear Information System (INIS)

    Huang, Qing-Guo; Zhang, Ke-Chao; Zhou, Shuang-Yong

    2013-01-01

    We extend the four-dimensional de Rham-Gabadadze-Tolley (dRGT) massive gravity model to a general scalar massive-tensor theory in arbitrary dimensions, coupling a dRGT massive graviton to multiple scalars and allowing for generic kinetic and mass matrix mixing between the massive graviton and the scalars, and derive its Hamiltonian formulation and associated constraint system. When passing to the Hamiltonian formulation, two different sectors arise: a general sector and a special sector. Although obtained via different ways, there are two second class constraints in either of the two sectors, eliminating the BD ghost. However, for the special sector, there are still ghost instabilities except for the case of two dimensions. In particular, for the special sector with one scalar, there is a ''second BD ghost''

  3. Hamiltonian analysis of Plebanski theory

    International Nuclear Information System (INIS)

    Buffenoir, E; Henneaux, M; Noui, K; Roche, Ph

    2004-01-01

    We study the Hamiltonian formulation of Plebanski theory in both the Euclidean and Lorentzian cases. A careful analysis of the constraints shows that the system is non-regular, i.e., the rank of the Dirac matrix is non-constant on the non-reduced phase space. We identify the gravitational and topological sectors which are regular subspaces of the non-reduced phase space. The theory can be restricted to the regular subspace which contains the gravitational sector. We explicitly identify first- and second-class constraints in this case. We compute the determinant of the Dirac matrix and the natural measure for the path integral of the Plebanski theory (restricted to the gravitational sector). This measure is the analogue of the Leutwyler-Fradkin-Vilkovisky measure of quantum gravity

  4. A Direct Method of Hamiltonian Structure

    International Nuclear Information System (INIS)

    Li Qi; Chen Dengyuan; Su Shuhua

    2011-01-01

    A direct method of constructing the Hamiltonian structure of the soliton hierarchy with self-consistent sources is proposed through computing the functional derivative under some constraints. The Hamiltonian functional is related with the conservation densities of the corresponding hierarchy. Three examples and their two reductions are given. (general)

  5. Port Hamiltonian modeling of Power Networks

    NARCIS (Netherlands)

    van Schaik, F.; van der Schaft, Abraham; Scherpen, Jacquelien M.A.; Zonetti, Daniele; Ortega, R

    2012-01-01

    In this talk a full nonlinear model for the power network in port–Hamiltonian framework is derived to study its stability properties. For this we use the modularity approach i.e., we first derive the models of individual components in power network as port-Hamiltonian systems and then we combine all

  6. Hamiltonian representation of divergence-free fields

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1984-11-01

    Globally divergence-free fields, such as the magnetic field and the vorticity, can be described by a two degree of freedom Hamiltonian. The Hamiltonian function provides a complete topological description of the field lines. The formulation also separates the dissipative and inertial time scale evolution of the magnetic and the vorticity fields

  7. Hamiltonian structure of linearly extended Virasoro algebra

    International Nuclear Information System (INIS)

    Arakelyan, T.A.; Savvidi, G.K.

    1991-01-01

    The Hamiltonian structure of linearly extended Virasoro algebra which admits free bosonic field representation is described. An example of a non-trivial extension is found. The hierarchy of integrable non-linear equations corresponding to this Hamiltonian structure is constructed. This hierarchy admits the Lax representation by matrix Lax operator of second order

  8. Momentum and hamiltonian in complex action theory

    DEFF Research Database (Denmark)

    Nagao, Keiichi; Nielsen, Holger Frits Bech

    2012-01-01

    $-parametrized wave function, which is a solution to an eigenvalue problem of a momentum operator $\\hat{p}$, in FPI with a starting Lagrangian. Solving the eigenvalue problem, we derive the momentum and Hamiltonian. Oppositely, starting from the Hamiltonian we derive the Lagrangian in FPI, and we are led...

  9. A parcel formulation for Hamiltonian layer models

    NARCIS (Netherlands)

    Bokhove, Onno; Oliver, M.

    Starting from the three-dimensional hydrostatic primitive equations, we derive Hamiltonian N-layer models with isentropic tropospheric and isentropic or isothermal stratospheric layers. Our construction employs a new parcel Hamiltonian formulation which describes the fluid as a continuum of

  10. On Distributed Port-Hamiltonian Process Systems

    NARCIS (Netherlands)

    Lopezlena, Ricardo; Scherpen, Jacquelien M.A.

    2004-01-01

    In this paper we use the term distributed port-Hamiltonian Process Systems (DPHPS) to refer to the result of merging the theory of distributed Port-Hamiltonian systems (DPHS) with the theory of process systems (PS). Such concept is useful for combining the systematic interconnection of PHS with the

  11. Relativistic magnetohydrodynamics as a Hamiltonian system

    International Nuclear Information System (INIS)

    Holm, D.D.; Kupershmidt, A.

    1985-01-01

    The equations of ideal relativistic magnetohydrodynamics in the laboratory frame form a noncanonical Hamiltonian system with the same Poisson bracket as for the nonrelativistic system, but with dynamical variables and Hamiltonian obtained via a regular deformation of their nonrelativistic counterparts [fr

  12. Almost periodic Hamiltonians: an algebraic approach

    International Nuclear Information System (INIS)

    Bellissard, J.

    1981-07-01

    We develop, by analogy with the study of periodic potential, an algebraic theory for almost periodic hamiltonians, leading to a generalized Bloch theorem. This gives rise to results concerning the spectral measures of these operators in terms of those of the corresponding Bloch hamiltonians

  13. Nested Sampling with Constrained Hamiltonian Monte Carlo

    OpenAIRE

    Betancourt, M. J.

    2010-01-01

    Nested sampling is a powerful approach to Bayesian inference ultimately limited by the computationally demanding task of sampling from a heavily constrained probability distribution. An effective algorithm in its own right, Hamiltonian Monte Carlo is readily adapted to efficiently sample from any smooth, constrained distribution. Utilizing this constrained Hamiltonian Monte Carlo, I introduce a general implementation of the nested sampling algorithm.

  14. Couplings

    Science.gov (United States)

    Stošić, Dušan; Auroux, Aline

    Basic principles of calorimetry coupled with other techniques are introduced. These methods are used in heterogeneous catalysis for characterization of acidic, basic and red-ox properties of solid catalysts. Estimation of these features is achieved by monitoring the interaction of various probe molecules with the surface of such materials. Overview of gas phase, as well as liquid phase techniques is given. Special attention is devoted to coupled calorimetry-volumetry method. Furthermore, the influence of different experimental parameters on the results of these techniques is discussed, since it is known that they can significantly influence the evaluation of catalytic properties of investigated materials.

  15. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)

    2015-09-21

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  16. Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

    Science.gov (United States)

    Hermes, Matthew R; Hirata, So

    2015-09-14

    One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

  17. A possible method for non-Hermitian and Non-PT-symmetric Hamiltonian systems.

    Directory of Open Access Journals (Sweden)

    Jun-Qing Li

    Full Text Available A possible method to investigate non-Hermitian Hamiltonians is suggested through finding a Hermitian operator η+ and defining the annihilation and creation operators to be η+ -pseudo-Hermitian adjoint to each other. The operator η+ represents the η+ -pseudo-Hermiticity of Hamiltonians. As an example, a non-Hermitian and non-PT-symmetric Hamiltonian with imaginary linear coordinate and linear momentum terms is constructed and analyzed in detail. The operator η+ is found, based on which, a real spectrum and a positive-definite inner product, together with the probability explanation of wave functions, the orthogonality of eigenstates, and the unitarity of time evolution, are obtained for the non-Hermitian and non-PT-symmetric Hamiltonian. Moreover, this Hamiltonian turns out to be coupled when it is extended to the canonical noncommutative space with noncommutative spatial coordinate operators and noncommutative momentum operators as well. Our method is applicable to the coupled Hamiltonian. Then the first and second order noncommutative corrections of energy levels are calculated, and in particular the reality of energy spectra, the positive-definiteness of inner products, and the related properties (the probability explanation of wave functions, the orthogonality of eigenstates, and the unitarity of time evolution are found not to be altered by the noncommutativity.

  18. Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes.

    Science.gov (United States)

    Xie, Yu; Jiang, Shengshi; Zheng, Jie; Lan, Zhenggang

    2017-12-21

    Photoinduced excited-state electron and energy transfer processes are crucial in biological photoharvesting systems and organic photovoltaic devices. We discuss the construction of a diabatic vibronic Hamiltonian for the proper treatment of these processes involving the projection approach acting on both electronic wave functions and vibrational modes. In the electronic part, the wave function projection approach is used to construct the diabatic Hamiltonian in which both local excited states and charge-transfer states are included on the same footing. For the vibrational degrees of freedom, the vibronic couplings in the diabatic Hamiltonian are obtained in the basis of the pseudonormal modes localized on each monomer site by applying delocalized-to-localized mode projection. This systematic approach allows us to construct the vibronic diabatic Hamiltonian in molecular aggregates.

  19. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    Energy Technology Data Exchange (ETDEWEB)

    Varghese, Jithin J.; Mushrif, Samir H., E-mail: shmushrif@ntu.edu.sg [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)

    2015-05-14

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

  20. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    International Nuclear Information System (INIS)

    Varghese, Jithin J.; Mushrif, Samir H.

    2015-01-01

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu n where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH 3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH x (x = 1–3) species and recombination of H with CH x have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters

  1. Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin based systems

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, Karol; Krishnamoorthy, Sriram; Olson, Ryan M.; Tipparaju, Vinod; Apra, Edoardo

    2011-11-30

    The development of reliable tools for excited-state simulations is emerging as an extremely powerful computational chemistry tool for understanding complex processes in the broad class of light harvesting systems and optoelectronic devices. Over the last years we have been developing equation of motion coupled cluster (EOMCC) methods capable of tackling these problems. In this paper we discuss the parallel performance of EOMCC codes which provide accurate description of the excited-state correlation effects. Two aspects are discuss in details: (1) a new algorithm for the iterative EOMCC methods based on the novel task scheduling algorithms, and (2) parallel algorithms for the non-iterative methods describing the effect of triply excited configurations. We demonstrate that the most computationally intensive non-iterative part can take advantage of 210,000 cores of the Cray XT5 system at OLCF. In particular, we demonstrate the importance of non-iterative many-body methods for achieving experimental level of accuracy for several porphyrin-based system.

  2. Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

    Science.gov (United States)

    Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

    2018-01-01

    A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

  3. Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

    Science.gov (United States)

    Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

    2018-02-01

    Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

  4. Valence universal multireference coupled cluster calculations of the properties of indium in its ground and excited states

    International Nuclear Information System (INIS)

    Das, Madhulita; Chaudhuri, Rajat K; Chattopadhyay, Sudip; Sinha Mahapatra, Uttam

    2011-01-01

    In view of its importance in high precision spectroscopy, the valence universal multireference coupled cluster (VU-MRCC) method with four-component relativistic spinors has been applied to compute ionization potential (IP) and excitation energies (EEs) of the indium atom (In I). The effect of electron correlations on the ground and excited state properties is investigated using different levels of CC approximations and basis sets. This study reveals that for a given basis, the linearized VU-MRCC method tends to underestimate the IP, EEs and other one-electron properties such as magnetic hyperfine constant (A) compared to the full blown VU-MRCC method. Our computed results have been compared with available theoretical and experimental data. The IP, EEs, A and oscillator strengths (f) determined at the VU-MRCC level are in excellent agreement with the experimental results. The properties reported here further demonstrate that a basis set with at least h-type of orbitals is ubiquitous to achieve converged results.

  5. An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method

    International Nuclear Information System (INIS)

    Chen, Jun; Sun, Zhigang; Zhang, Dong H.

    2015-01-01

    A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface

  6. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

    Science.gov (United States)

    Caricato, Marco

    2018-04-01

    We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

  7. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

    International Nuclear Information System (INIS)

    Bozkaya, Uğur; Sherrill, C. David

    2016-01-01

    An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C 10 H 22 ), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.

  8. Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

    Science.gov (United States)

    Madsen, Niels Kristian; Godtliebsen, Ian H.; Losilla, Sergio A.; Christiansen, Ove

    2018-01-01

    A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations. In this work, we discuss the general algorithm for evaluating VCC error vectors in CP format including the rank-reduction methods used during the summation of the many terms in the VCC amplitude equations. Benchmark calculations for studying the computational scaling and memory usage of the CP-VCC algorithm are performed on a set of molecules including thiadiazole and an array of polycyclic aromatic hydrocarbons. The results show that the reduced scaling and memory requirements of the CP-VCC algorithm allows for performing high-order VCC calculations on systems with up to 66 vibrational modes (anthracene), which indeed are not possible using the conventional VCC method. This paves the way for obtaining highly accurate vibrational spectra and properties of larger molecules.

  9. Quadratic time dependent Hamiltonians and separation of variables

    International Nuclear Information System (INIS)

    Anzaldo-Meneses, A.

    2017-01-01

    Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green’s function is obtained and a comparison with the classical Hamilton–Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei–Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü–Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems. - Highlights: • Exact unitary transformation reducing time dependent quadratic quantum Hamiltonian to zero. • New separation of variables method and simultaneous uncoupling of modes. • Explicit examples of transformations for one to four dimensional problems. • New general evolution equation for quadratic form in the action, respectively Green’s function.

  10. Single-particle dynamics - Hamiltonian formulation

    International Nuclear Information System (INIS)

    Montague, B.W.

    1977-01-01

    In this paper the Hamiltonian formalism is applied to the linear theory of accelerator dynamics. The reasons for the introduction of this method rather than the more straightforward use of second order differential equations of motion are briefly discussed. An outline of Lagrangian and Hamiltonian formalism is given, some properties of the Hamiltonian are discussed and canonical transformations are illustrated. The methods are demonstrated using elementary examples such as the simple pendulum and the procedures adopted to handle specific problems in accelerator theory are indicated. (B.D.)

  11. Incomplete Dirac reduction of constrained Hamiltonian systems

    Energy Technology Data Exchange (ETDEWEB)

    Chandre, C., E-mail: chandre@cpt.univ-mrs.fr

    2015-10-15

    First-class constraints constitute a potential obstacle to the computation of a Poisson bracket in Dirac’s theory of constrained Hamiltonian systems. Using the pseudoinverse instead of the inverse of the matrix defined by the Poisson brackets between the constraints, we show that a Dirac–Poisson bracket can be constructed, even if it corresponds to an incomplete reduction of the original Hamiltonian system. The uniqueness of Dirac brackets is discussed. The relevance of this procedure for infinite dimensional Hamiltonian systems is exemplified.

  12. Quantum entangling power of adiabatically connected Hamiltonians

    International Nuclear Information System (INIS)

    Hamma, Alioscia; Zanardi, Paolo

    2004-01-01

    The space of quantum Hamiltonians has a natural partition in classes of operators that can be adiabatically deformed into each other. We consider parametric families of Hamiltonians acting on a bipartite quantum state space. When the different Hamiltonians in the family fall in the same adiabatic class, one can manipulate entanglement by moving through energy eigenstates corresponding to different values of the control parameters. We introduce an associated notion of adiabatic entangling power. This novel measure is analyzed for general dxd quantum systems, and specific two-qubit examples are studied

  13. Quantum Hamiltonian Physics with Supercomputers

    International Nuclear Information System (INIS)

    Vary, James P.

    2014-01-01

    The vision of solving the nuclear many-body problem in a Hamiltonian framework with fundamental interactions tied to QCD via Chiral Perturbation Theory is gaining support. The goals are to preserve the predictive power of the underlying theory, to test fundamental symmetries with the nucleus as laboratory and to develop new understandings of the full range of complex quantum phenomena. Advances in theoretical frameworks (renormalization and many-body methods) as well as in computational resources (new algorithms and leadership-class parallel computers) signal a new generation of theory and simulations that will yield profound insights into the origins of nuclear shell structure, collective phenomena and complex reaction dynamics. Fundamental discovery opportunities also exist in such areas as physics beyond the Standard Model of Elementary Particles, the transition between hadronic and quark–gluon dominated dynamics in nuclei and signals that characterize dark matter. I will review some recent achievements and present ambitious consensus plans along with their challenges for a coming decade of research that will build new links between theory, simulations and experiment. Opportunities for graduate students to embark upon careers in the fast developing field of supercomputer simulations is also discussed

  14. Quantum Hamiltonian Physics with Supercomputers

    Energy Technology Data Exchange (ETDEWEB)

    Vary, James P.

    2014-06-15

    The vision of solving the nuclear many-body problem in a Hamiltonian framework with fundamental interactions tied to QCD via Chiral Perturbation Theory is gaining support. The goals are to preserve the predictive power of the underlying theory, to test fundamental symmetries with the nucleus as laboratory and to develop new understandings of the full range of complex quantum phenomena. Advances in theoretical frameworks (renormalization and many-body methods) as well as in computational resources (new algorithms and leadership-class parallel computers) signal a new generation of theory and simulations that will yield profound insights into the origins of nuclear shell structure, collective phenomena and complex reaction dynamics. Fundamental discovery opportunities also exist in such areas as physics beyond the Standard Model of Elementary Particles, the transition between hadronic and quark–gluon dominated dynamics in nuclei and signals that characterize dark matter. I will review some recent achievements and present ambitious consensus plans along with their challenges for a coming decade of research that will build new links between theory, simulations and experiment. Opportunities for graduate students to embark upon careers in the fast developing field of supercomputer simulations is also discussed.

  15. Hamiltonian Dynamics and Positive Energy in General Relativity

    Energy Technology Data Exchange (ETDEWEB)

    Deser, S. [Physics Department, Brandeis University, Waltham, MA (United States)

    1969-07-15

    A review is first given of the Hamiltonian formulation of general relativity; the gravitational field is a self-interacting massless spin-two system within the framework of ordinary Lorentz covariant field theory. The recently solved problem of positive-definiteness of the field energy is then discussed. The latter, a conserved functional of the dynamical variables, is shown to have only one extremum, a local minimum, which is the vacuum state (flat space). This implies positive energy for the field, with the vacuum as ground-state. Similar results hold when minimally coupled matter is present. (author)

  16. Cluster-cluster clustering

    International Nuclear Information System (INIS)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.; Yale Univ., New Haven, CT; California Univ., Santa Barbara; Cambridge Univ., England; Sussex Univ., Brighton, England)

    1985-01-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references

  17. Jacobi fields of completely integrable Hamiltonian systems

    International Nuclear Information System (INIS)

    Giachetta, G.; Mangiarotti, L.; Sardanashvily, G.

    2003-01-01

    We show that Jacobi fields of a completely integrable Hamiltonian system of m degrees of freedom make up an extended completely integrable system of 2m degrees of freedom, where m additional first integrals characterize a relative motion

  18. Quantum Hamiltonian reduction in superspace formalism

    International Nuclear Information System (INIS)

    Madsen, J.O.; Ragoucy, E.

    1994-02-01

    Recently the quantum Hamiltonian reduction was done in the case of general sl(2) embeddings into Lie algebras and superalgebras. The results are extended to the quantum Hamiltonian reduction of N=1 affine Lie superalgebras in the superspace formalism. It is shown that if we choose a gauge for the supersymmetry, and consider only certain equivalence classes of fields, then our quantum Hamiltonian reduction reduces to quantum Hamiltonian reduction of non-supersymmetric Lie superalgebras. The super energy-momentum tensor is constructed explicitly as well as all generators of spin 1 (and 1/2); thus all generators in the superconformal, quasi-superconformal and Z 2 *Z 2 superconformal algebras are constructed. (authors). 21 refs

  19. Integrable Hamiltonian systems and spectral theory

    CERN Document Server

    Moser, J

    1981-01-01

    Classical integrable Hamiltonian systems and isospectral deformations ; geodesics on an ellipsoid and the mechanical system of C. Neumann ; the Schrödinger equation for almost periodic potentials ; finite band potentials ; limit cases, Bargmann potentials.

  20. Spectral properties of almost-periodic Hamiltonians

    International Nuclear Information System (INIS)

    Lima, R.

    1983-12-01

    We give a description of some spectral properties of almost-periodic hamiltonians. We put the stress on some particular points of the proofs of the existence of absolutely continuous or pure point spectrum [fr

  1. Discrete Hamiltonian evolution and quantum gravity

    International Nuclear Information System (INIS)

    Husain, Viqar; Winkler, Oliver

    2004-01-01

    We study constrained Hamiltonian systems by utilizing general forms of time discretization. We show that for explicit discretizations, the requirement of preserving the canonical Poisson bracket under discrete evolution imposes strong conditions on both allowable discretizations and Hamiltonians. These conditions permit time discretizations for a limited class of Hamiltonians, which does not include homogeneous cosmological models. We also present two general classes of implicit discretizations which preserve Poisson brackets for any Hamiltonian. Both types of discretizations generically do not preserve first class constraint algebras. Using this observation, we show that time discretization provides a complicated time gauge fixing for quantum gravity models, which may be compared with the alternative procedure of gauge fixing before discretization

  2. Classical mechanics Hamiltonian and Lagrangian formalism

    CERN Document Server

    Deriglazov, Alexei

    2016-01-01

    This account of the fundamentals of Hamiltonian mechanics also covers related topics such as integral invariants and the Noether theorem. With just the elementary mathematical methods used for exposition, the book is suitable for novices as well as graduates.

  3. Hamiltonian cycle problem and Markov chains

    CERN Document Server

    Borkar, Vivek S; Filar, Jerzy A; Nguyen, Giang T

    2014-01-01

    This book summarizes a line of research that maps certain classical problems of discrete mathematics and operations research - such as the Hamiltonian cycle and the Travelling Salesman problems - into convex domains where continuum analysis can be carried out.

  4. Variable Delay in port-Hamiltonian Telemanipulation

    NARCIS (Netherlands)

    Secchi, C; Stramigioli, Stefano; Fantuzzi, C.

    2006-01-01

    In several applications involving bilateral telemanipulation, master and slave act at different power scales. In this paper a strategy for passively dealing with variable communication delay in scaled port-Hamiltonian based telemanipulation over packet switched networks is proposed.

  5. On local Hamiltonians and dissipative systems

    Energy Technology Data Exchange (ETDEWEB)

    Castagnino, M. [CONICET-Institutos de Fisica Rosario y de Astronomia y Fisica del Espacio Casilla de Correos 67, Sucursal 28, 1428, Buenos Aires (Argentina); Gadella, M. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura UNR, Rosario (Argentina) and Departamento de Fisica Teorica, Facultad de Ciencias c. Real de Burgos, s.n., 47011 Valladolid (Spain)]. E-mail: manuelgadella@yahoo.com.ar; Lara, L.P. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura UNR, Rosario (Argentina)

    2006-11-15

    We study a type of one-dimensional dynamical systems on the corresponding two-dimensional phase space. By using arguments related to the existence of integrating factors for Pfaff equations, we show that some one-dimensional non-Hamiltonian systems like dissipative systems, admit a Hamiltonian description by sectors on the phase plane. This picture is not uniquely defined and is coordinate dependent. A simple example is exhaustively discussed. The method, is not always applicable to systems with higher dimensions.

  6. Generalized Hubbard Hamiltonian: renormalization group approach

    International Nuclear Information System (INIS)

    Cannas, S.A.; Tamarit, F.A.; Tsallis, C.

    1991-01-01

    We study a generalized Hubbard Hamiltonian which is closed within the framework of a Quantum Real Space Renormalization Group, which replaces the d-dimensional hypercubic lattice by a diamond-like lattice. The phase diagram of the generalized Hubbard Hamiltonian is analyzed for the half-filled band case in d = 2 and d = 3. Some evidence for superconductivity is presented. (author). 44 refs., 12 figs., 2 tabs

  7. Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo [William R. Wiley Environmental; Kowalski, Karol [William R. Wiley Environmental

    2017-08-11

    The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this paper, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of atomic basis set N_b ranging from ~ 100 up to ~ 2, 000, the observed numerical scaling of our implementation shows O(N_b^{2.5~3}) versus O(N_b^{3~4}) of single CD in most of other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic-orbital (AO) two-electron integral tensor from O(N_b^4) to O(N_b^2 log_{10}(N_b)) with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled- cluster formalism employing single and double excitations (CCSD) on several bench- mark systems including the C_{60} molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10^{-4} to 10^{-3} to give acceptable compromise between efficiency and accuracy.

  8. Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions.

    Science.gov (United States)

    Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen

    2016-05-21

    We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of the recently proposed CCSDT(Q-n) quadruples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the prominent CCSDT(Q) and ΛCCSDT(Q) models. From a comparison of the models in terms of their recovery of total CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find that the performance of the CCSDT(Q-n) models is independent of the reference used (unrestricted or restricted (open-shell) Hartree-Fock), in contrast to the CCSDT(Q) and ΛCCSDT(Q) models, for which the accuracy is strongly dependent on the spin of the molecular ground state. By further comparing the ability of the models to recover relative CCSDTQ total atomization energies, the discrepancy between them is found to be even more pronounced, stressing how a balanced description of both closed- and open-shell species-as found in the CCSDT(Q-n) models-is indeed of paramount importance if any perturbative CC model is to be of chemical relevance for high-accuracy applications. In particular, the third-order CCSDT(Q-3) model is found to offer an encouraging alternative to the existing choices of quadruples models used in modern computational thermochemistry, since the model is still only of moderate cost, albeit markedly more costly than, e.g., the CCSDT(Q) and ΛCCSDT(Q) models.

  9. High-order coupled cluster method study of frustrated and unfrustrated quantum magnets in external magnetic fields

    International Nuclear Information System (INIS)

    Farnell, D J J; Zinke, R; Richter, J; Schulenburg, J

    2009-01-01

    We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic fields. Approximate methods are difficult to apply to the triangular-lattice antiferromagnet because of frustration, and so, for example, the quantum Monte Carlo (QMC) method suffers from the 'sign problem'. Results for this model in the presence of magnetic field are rarer than those for the square-lattice system. Here we determine and solve the basic CCM equations by using the localized approximation scheme commonly referred to as the 'LSUBm' approximation scheme and we carry out high-order calculations by using intensive computational methods. We calculate the ground-state energy, the uniform susceptibility, the total (lattice) magnetization and the local (sublattice) magnetizations as a function of the magnetic field strength. Our results for the lattice magnetization of the square-lattice case compare well to the results from QMC approaches for all values of the applied external magnetic field. We find a value for the magnetic susceptibility of χ = 0.070 for the square-lattice antiferromagnet, which is also in agreement with the results from other approximate methods (e.g., χ = 0.0669 obtained via the QMC approach). Our estimate for the range of the extent of the (M/M s =) 1/3 magnetization plateau for the triangular-lattice antiferromagnet is 1.37 SWT = 0.0794. Higher-order calculations are thus suggested for both SWT and CCM LSUBm calculations in order to determine the value of χ for the triangular lattice conclusively.

  10. Large-scale parallel uncontracted multireference-averaged quadratic coupled cluster: the ground state of the chromium dimer revisited.

    Science.gov (United States)

    Müller, Thomas

    2009-11-12

    The accurate prediction of the potential energy function of the X1Sigmag+ state of Cr2 is a remarkable challenge; large differential electron correlation effects, significant scalar relativistic contributions, the need for large flexible basis sets containing g functions, the importance of semicore valence electron correlation, and its multireference nature pose considerable obstacles. So far, the only reasonable successful approaches were based on multireference perturbation theory (MRPT). Recently, there was some controversy in the literature about the role of error compensation and systematic defects of various MRPT implementations that cannot be easily overcome. A detailed basis set study of the potential energy function is presented, adopting a variational method. The method of choice for this electron-rich target with up to 28 correlated electrons is fully uncontracted multireference-averaged quadratic coupled cluster (MR-AQCC), which shares the flexibility of the multireference configuration interaction (MRCI) approach and is, in addition, approximately size-extensive (0.02 eV in error as compared to the MRCI value of 1.37 eV for two noninteracting chromium atoms). The best estimate for De arrives at 1.48 eV and agrees well with the experimental data of 1.47 +/- 0.056 eV. At the estimated CBS limit, the equilibrium bond distance (1.685 A) and vibrational frequency (459 cm-1) are in agreement with experiment (1.679 A, 481 cm-1). Large basis sets and reference configuration spaces invariably result in huge wave function expansions (here, up to 2.8 billion configuration state functions), and efficient parallel implementations of the method are crucial. Hence, relevant details on implementation and general performance of the parallel program code are discussed as well.

  11. Spectroscopy of particle-phonon coupled states in $^{133}$Sb by the cluster transfer reaction of $^{132}$Sn on $^{7}$Li

    CERN Multimedia

    We propose to investigate, with MINIBALL coupled to T-REX, the one-valence-proton $^{133}$Sb nucleus by the cluster transfer reaction of $^{132}$Sn on $^{7}$Li. The excited $^{133}$Sb will be populated by transfer of a triton into $^{132}$Sn, followed by the emission of an $\\alpha$-particle (detected in T-REX) and 2 neutrons. The aim of the experiment is to locate states arising from the coupling of the valence proton of $^{133}$Sb to the collective low-lying phonon excitations of $^{132}$Sn (in particular the 3$^−$). According to calculations in the weak-coupling approach, these states lie in the 4$\\, - \\,$5 MeV excitation energy region and in the spin interval 1/2$\\, - \\,$ 19/2, i.e., in the region populated by the cluster transfer reaction. The results will be used to perform advanced tests of different types of nuclear interactions, usually employed in the description of particle-phonon coupled excitations. States arising from couplings of the proton with simpler core excitations, involving few nucleons...

  12. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.

    Science.gov (United States)

    Huntington, Lee M J; Krupička, Martin; Neese, Frank; Izsák, Róbert

    2017-11-07

    The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

  13. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems

    Science.gov (United States)

    Huntington, Lee M. J.; Krupička, Martin; Neese, Frank; Izsák, Róbert

    2017-11-01

    The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

  14. State-specific Brillouin-Wigner Multireference Coupled Cluster Study of the F.sub.2./sub. Molecule: Assessment of the a Posteriori Size-extensivity Correction

    Czech Academy of Sciences Publication Activity Database

    Pittner, Jiří; Šmydke, Jan; Čársky, Petr; Hubač, I.

    2001-01-01

    Roč. 547, - (2001), s. 239-244 ISSN 0166-1280 R&D Projects: GA MŠk OC D9.10; GA ČR GA203/99/D009 Institutional research plan: CEZ:AV0Z4040901 Keywords : potential curve * spectroscopic constants of F2 * multireference coupled clusters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.919, year: 2001

  15. Relativistic Normal Coupled-Cluster Theory for Accurate Determination of Electric Dipole Moments of Atoms: First Application to the ^{199}Hg Atom.

    Science.gov (United States)

    Sahoo, B K; Das, B P

    2018-05-18

    Recent relativistic coupled-cluster (RCC) calculations of electric dipole moments (EDMs) of diamagnetic atoms due to parity and time-reversal violating (P,T-odd) interactions, which are essential ingredients for probing new physics beyond the standard model of particle interactions, differ substantially from the previous theoretical results. It is therefore necessary to perform an independent test of the validity of these results. In view of this, the normal coupled-cluster method has been extended to the relativistic regime [relativistic normal coupled-cluster (RNCC) method] to calculate the EDMs of atoms by simultaneously incorporating the electrostatic and P,T-odd interactions in order to overcome the shortcomings of the ordinary RCC method. This new relativistic method has been applied to ^{199}Hg, which currently has a lower EDM limit than that of any other system. The results of our RNCC and self-consistent RCC calculations of the EDM of this atom are found to be close. The discrepancies between these two results on the one hand and those of previous calculations on the other are elucidated. Furthermore, the electric dipole polarizability of this atom, which has computational similarities with the EDM, is evaluated and it is in very good agreement with its measured value.

  16. Relativistic Normal Coupled-Cluster Theory for Accurate Determination of Electric Dipole Moments of Atoms: First Application to the 199Hg Atom

    Science.gov (United States)

    Sahoo, B. K.; Das, B. P.

    2018-05-01

    Recent relativistic coupled-cluster (RCC) calculations of electric dipole moments (EDMs) of diamagnetic atoms due to parity and time-reversal violating (P ,T -odd) interactions, which are essential ingredients for probing new physics beyond the standard model of particle interactions, differ substantially from the previous theoretical results. It is therefore necessary to perform an independent test of the validity of these results. In view of this, the normal coupled-cluster method has been extended to the relativistic regime [relativistic normal coupled-cluster (RNCC) method] to calculate the EDMs of atoms by simultaneously incorporating the electrostatic and P ,T -odd interactions in order to overcome the shortcomings of the ordinary RCC method. This new relativistic method has been applied to 199Hg, which currently has a lower EDM limit than that of any other system. The results of our RNCC and self-consistent RCC calculations of the EDM of this atom are found to be close. The discrepancies between these two results on the one hand and those of previous calculations on the other are elucidated. Furthermore, the electric dipole polarizability of this atom, which has computational similarities with the EDM, is evaluated and it is in very good agreement with its measured value.

  17. Hamiltonian formulation of systems with balanced loss-gain and exactly solvable models

    Science.gov (United States)

    Ghosh, Pijush K.; Sinha, Debdeep

    2018-01-01

    A Hamiltonian formulation of generic many-body systems with balanced loss and gain is presented. It is shown that a Hamiltonian formulation is possible only if the balancing of loss and gain terms occurs in a pairwise fashion. It is also shown that with the choice of a suitable co-ordinate, the Hamiltonian can always be reformulated in the background of a pseudo-Euclidean metric. If the equations of motion of some of the well-known many-body systems like Calogero models are generalized to include balanced loss and gain, it appears that the same may not be amenable to a Hamiltonian formulation. A few exactly solvable systems with balanced loss and gain, along with a set of integrals of motion are constructed. The examples include a coupled chain of nonlinear oscillators and a many-particle Calogero-type model with four-body inverse square plus two-body pair-wise harmonic interactions. For the case of nonlinear oscillators, stable solution exists even if the loss and gain parameter has unbounded upper range. Further, the range of the parameter for which the stable solutions are obtained is independent of the total number of the oscillators. The set of coupled nonlinear equations are solved exactly for the case when the values of all the constants of motions except the Hamiltonian are equal to zero. Exact, analytical classical solutions are presented for all the examples considered.

  18. Gender-informed, psychoeducational programme for couples to prevent postnatal common mental disorders among primiparous women: cluster randomised controlled trial.

    Science.gov (United States)

    Fisher, Jane; Rowe, Heather; Wynter, Karen; Tran, Thach; Lorgelly, Paula; Amir, Lisa H; Proimos, Jenny; Ranasinha, Sanjeeva; Hiscock, Harriet; Bayer, Jordana; Cann, Warren

    2016-03-07

    Interventions to prevent postpartum common mental disorders (PCMD) among unselected populations of women have had limited success. The aim was to determine whether What Were We Thinking (WWWT) a gender-informed, psychoeducational programme for couples and babies can prevent PCMD among primiparous women 6 months postpartum. Cluster-randomised controlled trial. 48 Maternal and Child Health Centres (MCHCs) from 6 Local Government Areas in Melbourne, Australia were allocated randomly to usual care (24) or usual care plus WWWT (24). English-speaking primiparous women receiving primary care at trial MCHCs were recruited to the intervention (204) and control (196) conditions. Of these, 187 (91.7%) and 177 (90.3%) provided complete data. WWWT is a manualised programme comprising primary care from a trained nurse, print materials and a face-to-face seminar. Data sources were standardised and study-specific measures collected in blinded computer-assisted telephone interviews at 6 and 26 weeks postpartum. The primary outcome was PCMD assessed by Composite International Diagnostic Interviews and Patient Health Questionnaire (PHQ) Depression and Generalised Anxiety Disorder modules. In intention-to-treat analyses the adjusted OR (AOR) of PCMD in the intervention compared to the usual care group was 0.78 (95% CI 0.38 to 1.63, ns), but mild to moderate anxiety symptoms (AOR 0.58, 95% CI 0.35 to 0.97) and poor self-rated health (AOR 0.46, 95% CI 0.22 to 0.97) were significantly lower. In a per protocol analysis, comparing the full (three component) intervention and usual care groups, the AOR of PCMD was 0.36, (95% CI 0.14 to 0.95). The WWWT seminar was appraised as salient, comprehensible and useful by >85% participants. No harms were detected. WWWT is readily integrated into primary care, enables inclusion of fathers and addresses modifiable risks for PCMD directly. The full intervention appears a promising programme for preventing PCMD, optimising family functioning, and as the

  19. Multiple health behaviours among mothers and partners in England: Clustering, social patterning and intra-couple concordance

    Directory of Open Access Journals (Sweden)

    Hilary Graham

    2016-12-01

    Full Text Available Research on multiple health behaviours is increasing but little is known about parental behaviours and how they covary. Our study investigates cigarette smoking, alcohol intake, fruit and vegetable (F&V consumption and physical activity among mothers and co-resident partners in England. Using the UK Household Longitudinal Study, we examined (i clustering of health behaviours using observed-expected ratios and latent class analysis (ii socio-demographic correlates of the derived latent classes and (iii intra-couple concordance of individual health behaviours and their latent classes. We identified five latent classes for mothers and partners: Never smoked drinkers (28% of mothers; 29% of partners, Abstainers (25%; 17%, Drinkers and ex-smokers (19%; 26%, Unhealthy low frequency drinkers (18%; 16% and Unhealthiest behaviour group (11%; 12%. These had distinctive social profiles. Never smoked drinkers were more likely than those in other groups to be white and socially advantaged: married, older, and with higher educational qualifications and incomes. Abstainers were non-smokers who never or occasionally drank, and were disproportionately drawn from ethnic minority groups and middle/lower income families. Drinkers and ex-smokers were the most physically active group and were more likely to be socially advantaged. Unhealthy low frequency drinkers were more likely to be disadvantaged and have a limiting long-standing illness. The Unhealthiest behaviour group had the highest proportion of smokers, heavy smokers and binge drinkers and the lowest F&V intake and physical activity levels. They were largely white and socially disadvantaged: younger, non-married and with lower educational levels. Mothers and their partners typically shared the same risk behaviours, and 44 per cent of partners and mothers belonged to the same latent class. Our findings point to the potential for a broadening of research and policy perspectives, from separate behaviours to

  20. Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups.

    Science.gov (United States)

    Tetsassi Feugmo, Conrard Giresse; Liégeois, Vincent; Champagne, Benoît

    2017-11-15

    The first vibrational sum frequency generation (SFG) spectra based on molecular properties calculated at the coupled cluster singles and doubles (CCSD) level of approximation have been simulated for interfacial model alkyl chains, providing benchmark data for comparisons with approximate methods, including density functional theory (DFT). The approach proceeds in three steps. In the first two steps, the molecular spectral properties are determined: the vibrational normal modes and frequencies and then the derivatives of the dipole moment and of the polarizability with respect to the normal coordinates. These derivatives are evaluated with a numerical differentiation approach, of which the accuracy was monitored using Romberg's procedure. Then, in the last step, a three-layer model is employed to evaluate the macroscopic second-order nonlinear optical responses and thereby the simulated SFG spectra of the alkyl interface. Results emphasize the following facts: (i) the dipole and polarizability derivatives calculated at the DFT level with the B3LYP exchange-correlation functional can differ, with respect to CCSD, by as much as ±10 to 20% and ±20 to 50% for the CH 3 and CH 2 vibrations, respectively; (ii) these differences are enhanced when considering the SFG intensities as well as their variations as a function of the experimental configuration (ppp versus ssp) and as a function of the tilt and rotation angles, defining the orientation of the alkyl chain at the interface; (iii) these differences originate from both the vibrational normal coordinates and the Cartesian derivatives of the dipole moment and polarizability; (iv) freezing the successive fragments of the alkyl chain strongly modifies the SFG spectrum and enables highlighting the delocalization effects between the terminal CH 3 group and its neighboring CH 2 units; and finally (v) going from the free chain to the free methyl model, and further to C 3v constraints on leads to large variations of two ratios

  1. Hamiltonian formalism of the Skyrme model with ω mesons

    International Nuclear Information System (INIS)

    Adami, C.

    1988-07-01

    We have in this thesis presented the semiclassical quantum theory of the Skyrme model with coupling to an isoscalar gauge field. For the quantization of the classical theory we used the Hamiltonian formalism. Furthermore we have studied the consequences of the canonical treatment, whereby we found the explicite πN vertex of the theory, as well as presented the correct treatment of the spatial contribution of the ω field. Furthermore we indicated that a consistent treatment requires the summation of all tree diagrams of the theory with internal π and ω lines. Such a calculation contains the explicite construction of solutions for the coupled πω field equations. A further result of this thesis concerns the application of the linear πN vertex to the calculation of the Δ decay width via the process Δ→Nπ. (orig./HSI) [de

  2. Analytic approximations to hamiltonian lattice field theories. Pt. 2

    International Nuclear Information System (INIS)

    Surany, P.

    1983-01-01

    It is shown that at weak coupling physical quantities in hamiltonian U(1) lattice gauge (or global symmetric) theories of arbitrary dimension are provided as expectation values in a d - 1 dimensional lagrangian Z(2) gauge (or spin) theory with calculable long-range interactions. Confinement and the existence of a magnetic mass gap are equivalent to the existence of infinite-range plaquette-plaquette (or link-link) correlations in the spin field. The existence of infinite range correlations is simply related to the dimension of the lattice and the transformation property of the order parameter. As expected, only the d = 2 + 1 U(1) gauge theory confines electric charges at all non-vanishing coupling. (orig.)

  3. On the problem of unboundedness from below of the spinor QED Hamiltonian

    International Nuclear Information System (INIS)

    Zastavenko, L.G.

    1993-01-01

    It is show that the Hamiltonian H QED + H 2 , where H QED is the spinor QED Hamiltonian and H 2 is the positive transversal photon mass term, is unbounded from below if the electromagnetic coupling constant e 2 is small enough, e 2 0 2 , and the transversal photon squared mass parameter M 2 is not large: 0 2 2 (1 - e 2 /e 0 2 )l 2 , here, l is the cut-off parameter; and c and e 0 2 , positive constants which do not depend on any parameters. 7 refs

  4. Gravitational surface Hamiltonian and entropy quantization

    Directory of Open Access Journals (Sweden)

    Ashish Bakshi

    2017-02-01

    Full Text Available The surface Hamiltonian corresponding to the surface part of a gravitational action has xp structure where p is conjugate momentum of x. Moreover, it leads to TS on the horizon of a black hole. Here T and S are temperature and entropy of the horizon. Imposing the hermiticity condition we quantize this Hamiltonian. This leads to an equidistant spectrum of its eigenvalues. Using this we show that the entropy of the horizon is quantized. This analysis holds for any order of Lanczos–Lovelock gravity. For general relativity, the area spectrum is consistent with Bekenstein's observation. This provides a more robust confirmation of this earlier result as the calculation is based on the direct quantization of the Hamiltonian in the sense of usual quantum mechanics.

  5. Effective Hamiltonian for travelling discrete breathers

    Science.gov (United States)

    MacKay, Robert S.; Sepulchre, Jacques-Alexandre

    2002-05-01

    Hamiltonian chains of oscillators in general probably do not sustain exact travelling discrete breathers. However solutions which look like moving discrete breathers for some time are not difficult to observe in numerics. In this paper we propose an abstract framework for the description of approximate travelling discrete breathers in Hamiltonian chains of oscillators. The method is based on the construction of an effective Hamiltonian enabling one to describe the dynamics of the translation degree of freedom of moving breathers. Error estimate on the approximate dynamics is also studied. The concept of the Peierls-Nabarro barrier can be made clear in this framework. We illustrate the method with two simple examples, namely the Salerno model which interpolates between the Ablowitz-Ladik lattice and the discrete nonlinear Schrödinger system, and the Fermi-Pasta-Ulam chain.

  6. Hamiltonian boundary term and quasilocal energy flux

    International Nuclear Information System (INIS)

    Chen, C.-M.; Nester, James M.; Tung, R.-S.

    2005-01-01

    The Hamiltonian for a gravitating region includes a boundary term which determines not only the quasilocal values but also, via the boundary variation principle, the boundary conditions. Using our covariant Hamiltonian formalism, we found four particular quasilocal energy-momentum boundary term expressions; each corresponds to a physically distinct and geometrically clear boundary condition. Here, from a consideration of the asymptotics, we show how a fundamental Hamiltonian identity naturally leads to the associated quasilocal energy flux expressions. For electromagnetism one of the four is distinguished: the only one which is gauge invariant; it gives the familiar energy density and Poynting flux. For Einstein's general relativity two different boundary condition choices correspond to quasilocal expressions which asymptotically give the ADM energy, the Trautman-Bondi energy and, moreover, an associated energy flux (both outgoing and incoming). Again there is a distinguished expression: the one which is covariant

  7. Finite-size scaling theory and quantum hamiltonian Field theory: the transverse Ising model

    International Nuclear Information System (INIS)

    Hamer, C.J.; Barber, M.N.

    1979-01-01

    Exact results for the mass gap, specific heat and susceptibility of the one-dimensional transverse Ising model on a finite lattice are generated by constructing a finite matrix representation of the Hamiltonian using strong-coupling eigenstates. The critical behaviour of the limiting infinite chain is analysed using finite-size scaling theory. In this way, excellent estimates (to within 1/2% accuracy) are found for the critical coupling and the exponents α, ν and γ

  8. Bäcklund transformations and Hamiltonian flows

    International Nuclear Information System (INIS)

    Zullo, Federico

    2013-01-01

    In this work we show that, under certain conditions, parametric Bäcklund transformations for a finite dimensional integrable system can be interpreted as solutions to the equations of motion defined by an associated non-autonomous Hamiltonian. The two systems share the same constants of motion. This observation leads to the identification of the Hamiltonian interpolating the iteration of the discrete map defined by the transformations, which indeed in numerical applications can be considered a linear combination of the integrals appearing in the spectral curve of the Lax matrix. An example with the periodic Toda lattice is given. (paper)

  9. Hamiltonian dynamics for complex food webs

    Science.gov (United States)

    Kozlov, Vladimir; Vakulenko, Sergey; Wennergren, Uno

    2016-03-01

    We investigate stability and dynamics of large ecological networks by introducing classical methods of dynamical system theory from physics, including Hamiltonian and averaging methods. Our analysis exploits the topological structure of the network, namely the existence of strongly connected nodes (hubs) in the networks. We reveal new relations between topology, interaction structure, and network dynamics. We describe mechanisms of catastrophic phenomena leading to sharp changes of dynamics and hence completely altering the ecosystem. We also show how these phenomena depend on the structure of interaction between species. We can conclude that a Hamiltonian structure of biological interactions leads to stability and large biodiversity.

  10. Convergence to equilibrium under a random Hamiltonian

    Science.gov (United States)

    Brandão, Fernando G. S. L.; Ćwikliński, Piotr; Horodecki, Michał; Horodecki, Paweł; Korbicz, Jarosław K.; Mozrzymas, Marek

    2012-09-01

    We analyze equilibration times of subsystems of a larger system under a random total Hamiltonian, in which the basis of the Hamiltonian is drawn from the Haar measure. We obtain that the time of equilibration is of the order of the inverse of the arithmetic average of the Bohr frequencies. To compute the average over a random basis, we compute the inverse of a matrix of overlaps of operators which permute four systems. We first obtain results on such a matrix for a representation of an arbitrary finite group and then apply it to the particular representation of the permutation group under consideration.

  11. Ostrogradski Hamiltonian approach for geodetic brane gravity

    International Nuclear Information System (INIS)

    Cordero, Ruben; Molgado, Alberto; Rojas, Efrain

    2010-01-01

    We present an alternative Hamiltonian description of a branelike universe immersed in a flat background spacetime. This model is named geodetic brane gravity. We set up the Regge-Teitelboim model to describe our Universe where such field theory is originally thought as a second order derivative theory. We refer to an Ostrogradski Hamiltonian formalism to prepare the system to its quantization. This approach comprize the manage of both first- and second-class constraints and the counting of degrees of freedom follows accordingly.

  12. Cluster Randomized Controlled Trial Evaluation of a Gender Equity and Family Planning Intervention for Married Men and Couples in Rural India.

    Directory of Open Access Journals (Sweden)

    Anita Raj

    Full Text Available Despite ongoing recommendations to increase male engagement and gender-equity (GE counseling in family planning (FP services, few such programs have been implemented and rigorously evaluated. This study evaluates the impact of CHARM, a three-session GE+FP counseling intervention delivered by male health care providers to married men, alone (sessions 1&2 and with their wives (session 3 in India.A two-armed cluster randomized controlled trial was conducted with young married couples (N = 1081 couples recruited from 50 geographic clusters (25 clusters randomized to CHARM and a control condition, respectively in rural Maharashtra, India. Couples were surveyed on demographics, contraceptive behaviors, and intimate partner violence (IPV attitudes and behaviors at baseline and 9 &18-month follow-ups, with pregnancy testing at baseline and 18-month follow-up. Outcome effects on contraceptive use and incident pregnancy, and secondarily, on contraceptive communication and men's IPV attitudes and behaviors, were assessed using logistic generalized linear mixed models. Most men recruited from CHARM communities (91.3% received at least one CHARM intervention session; 52.5% received the couple's session with their wife. Findings document that women from the CHARM condition, relative to controls, were more likely to report contraceptive communication at 9-month follow-up (AOR = 1.77, p = 0.04 and modern contraceptive use at 9 and 18-month follow-ups (AORs = 1.57-1.58, p = 0.05, and they were less likely to report sexual IPV at 18-month follow-up (AOR = 0.48, p = 0.01. Men in the CHARM condition were less likely than those in the control clusters to report attitudes accepting of sexual IPV at 9-month (AOR = 0.64, p = 0.03 and 18-month (AOR = 0.51, p = 0.004 follow-up, and attitudes accepting of physical IPV at 18-month follow-up (AOR = 0.64, p = 0.02. No significant effect on pregnancy was seen.Findings demonstrate that men can be engaged in FP programming in

  13. A modified chaos-based communication scheme using Hamiltonian forms and observer

    International Nuclear Information System (INIS)

    Lopez-Mancilla, D; Cruz-Hernandez, C; Posadas-Castillo, C

    2005-01-01

    In this work, a modified chaos-based communication scheme is presented. In particular, we use the modified scheme proposed by Lopez-Mancilla and Cruz-Hernandez (2005), that improves the basic scheme for chaotic masking using a single transmission channel proposed by Cuomo and coworkers (1993). It is extended for a special class of Generalized Hamiltonian systems. Substantial differences that significantly affect the reception quality of the sent message, with or without considering noise effect in the transmission channel are given. We use two Hamiltonian Lorenz systems unidirectionally coupled, the first like a master/transmitter system and the other like a slave/receiver system in order to illustrate with numerical simulations the effectiveness of the modified scheme, using chaos synchronization with Hamiltonian forms and observer

  14. A modified chaos-based communication scheme using Hamiltonian forms and observer

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Mancilla, D [Engineering Faculty, Baja California Autonomous University (UABC), Km. 103, Carretera Tijuana-Ensenada, 22860, Ensenada, B.C. (Mexico); Cruz-Hernandez, C [Telematics Direction, Scientific Research and Advanced Studies of Ensenada (CICESE), Km. 107 Carretera Tijuana-Ensenada, 22860 Ensenada, B.C. (Mexico); Posadas-Castillo, C [Engineering Faculty, Baja California Autonomous University (UABC), Km. 103, Carretera Tijuana-Ensenada, 22860, Ensenada, B.C. (Mexico); Faculty of Engineering Mechanic and Electrical (FIME), Nuevo Leon Autonomous University (UANL), Pedro de alba s/n Cd. Universitaria San Nicolas de los Garza N.L. (Mexico)

    2005-01-01

    In this work, a modified chaos-based communication scheme is presented. In particular, we use the modified scheme proposed by Lopez-Mancilla and Cruz-Hernandez (2005), that improves the basic scheme for chaotic masking using a single transmission channel proposed by Cuomo and coworkers (1993). It is extended for a special class of Generalized Hamiltonian systems. Substantial differences that significantly affect the reception quality of the sent message, with or without considering noise effect in the transmission channel are given. We use two Hamiltonian Lorenz systems unidirectionally coupled, the first like a master/transmitter system and the other like a slave/receiver system in order to illustrate with numerical simulations the effectiveness of the modified scheme, using chaos synchronization with Hamiltonian forms and observer.

  15. Coupling Integrable Couplings of an Equation Hierarchy

    International Nuclear Information System (INIS)

    Wang Hui; Xia Tie-Cheng

    2013-01-01

    Based on a kind of Lie algebra G proposed by Zhang, one isospectral problem is designed. Under the framework of zero curvature equation, a new kind of integrable coupling of an equation hierarchy is generated using the methods proposed by Ma and Gao. With the help of variational identity, we get the Hamiltonian structure of the hierarchy. (general)

  16. Coupled oscillators with parity-time symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Tsoy, Eduard N., E-mail: etsoy@uzsci.net

    2017-02-05

    Different models of coupled oscillators with parity-time (PT) symmetry are studied. Hamiltonian functions for two and three linear oscillators coupled via coordinates and accelerations are derived. Regions of stable dynamics for two coupled oscillators are obtained. It is found that in some cases, an increase of the gain-loss parameter can stabilize the system. A family of Hamiltonians for two coupled nonlinear oscillators with PT-symmetry is obtained. An extension to high-dimensional PT-symmetric systems is discussed. - Highlights: • A generalization of a Hamiltonian system of linear coupled oscillators with the parity-time (PT) symmetry is suggested. • It is found that an increase of the gain-loss parameter can stabilize the system. • A family of Hamiltonian functions for two coupled nonlinear oscillators with PT-symmetry is obtained.

  17. Collective excitations with chiral NN+3N interactions from coupled-cluster and in-medium SRG

    International Nuclear Information System (INIS)

    Trippel, Richard

    2016-01-01

    that end, we extend the RPA formalism to include ground-state correlations from two different many-body methods, the in-medium similarity renormalization group (IM-SRG) and coupled-cluster theory with singles and doubles excitations (CCSD). Both methods have been applied with great success for the calculation of ground-state energies. We develop a formalism based on density matrices for CC-RPA that enables RPA based on an CCSD ground state. The use of IM-SRG transformed matrix elements gives us the possibility to include ground-state correlations even at the level of SRPA. For both methods we observe a strong upward shift in the strength distributions, and, unexpectedly, we find a good agreement between IM-RPA and CC-RPA results. The structure of the transitions remains largely unchanged. We conclude that correlations have significant impact on the energetic positions, but not on the structure of the strength distributions. Employing IM-SRPA we find a strong downward shift in energy similar to the case of SRPA. The agreement of both methods with experiment is comparable.

  18. Collective excitations with chiral NN+3N interactions from coupled-cluster and in-medium SRG

    Energy Technology Data Exchange (ETDEWEB)

    Trippel, Richard

    2016-12-19

    that end, we extend the RPA formalism to include ground-state correlations from two different many-body methods, the in-medium similarity renormalization group (IM-SRG) and coupled-cluster theory with singles and doubles excitations (CCSD). Both methods have been applied with great success for the calculation of ground-state energies. We develop a formalism based on density matrices for CC-RPA that enables RPA based on an CCSD ground state. The use of IM-SRG transformed matrix elements gives us the possibility to include ground-state correlations even at the level of SRPA. For both methods we observe a strong upward shift in the strength distributions, and, unexpectedly, we find a good agreement between IM-RPA and CC-RPA results. The structure of the transitions remains largely unchanged. We conclude that correlations have significant impact on the energetic positions, but not on the structure of the strength distributions. Employing IM-SRPA we find a strong downward shift in energy similar to the case of SRPA. The agreement of both methods with experiment is comparable.

  19. Coupled Higgs field equation and Hamiltonian amplitude equation ...

    Indian Academy of Sciences (India)

    the rational functions are obtained. Keywords. ... differential equations as is evident by the number of research papers, books and a new symbolic software .... Now using (2.11), (2.14) in (2.8) with C1 = 0 and integrating once we get. P. 2 = − β.

  20. Quantum Monte Carlo studies in Hamiltonian lattice gauge theory

    International Nuclear Information System (INIS)

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

    2000-01-01

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

  1. Adaptive control of port-Hamiltonian systems

    NARCIS (Netherlands)

    Dirksz, D.A.; Scherpen, J.M.A.; Edelmayer, András

    2010-01-01

    In this paper an adaptive control scheme is presented for general port-Hamiltonian systems. Adaptive control is used to compensate for control errors that are caused by unknown or uncertain parameter values of a system. The adaptive control is also combined with canonical transformation theory for

  2. Iterated Hamiltonian type systems and applications

    Science.gov (United States)

    Tiba, Dan

    2018-04-01

    We discuss, in arbitrary dimension, certain Hamiltonian type systems and prove existence, uniqueness and regularity properties, under the independence condition. We also investigate the critical case, define a class of generalized solutions and prove existence and basic properties. Relevant examples and counterexamples are also indicated. The applications concern representations of implicitly defined manifolds and their perturbations, motivated by differential systems involving unknown geometries.

  3. Symmetry and resonance in Hamiltonian systems

    NARCIS (Netherlands)

    Tuwankotta, J.M.; Verhulst, F.

    2000-01-01

    In this paper we study resonances in two degrees of freedom, autonomous, hamiltonian systems. Due to the presence of a symmetry condition on one of the degrees of freedom, we show that some of the resonances vanish as lower order resonances. After giving a sharp estimate of the resonance domain, we

  4. Symmetry and resonance in Hamiltonian systems

    NARCIS (Netherlands)

    Tuwankotta, J.M.; Verhulst, F.

    1999-01-01

    In this paper we study resonances in two degrees of freedom, autonomous, hamiltonian systems. Due to the presence of a symmetry condition on one of the degrees of freedom, we show that some of the resonances vanish as lower order resonances. After determining the size of the resonance domain, we

  5. Hamiltonian evolutions of twisted polygons in RPn

    International Nuclear Information System (INIS)

    Beffa, Gloria Marì; Wang, Jing Ping

    2013-01-01

    In this paper we find a discrete moving frame and their associated invariants along projective polygons in RP n , and we use them to describe invariant evolutions of projective N-gons. We then apply a reduction process to obtain a natural Hamiltonian structure on the space of projective invariants for polygons, establishing a close relationship between the projective N-gon invariant evolutions and the Hamiltonian evolutions on the invariants of the flow. We prove that any Hamiltonian evolution is induced on invariants by an invariant evolution of N-gons—what we call a projective realization—and both evolutions are connected explicitly in a very simple way. Finally, we provide a completely integrable evolution (the Boussinesq lattice related to the lattice W 3 -algebra), its projective realization in RP 2 and its Hamiltonian pencil. We generalize both structures to n-dimensions and we prove that they are Poisson, defining explicitly the n-dimensional generalization of the planar evolution (a discretization of the W n -algebra). We prove that the generalization is completely integrable, and we also give its projective realization, which turns out to be very simple. (paper)

  6. Discrete variable representation for singular Hamiltonians

    DEFF Research Database (Denmark)

    Schneider, B. I.; Nygaard, Nicolai

    2004-01-01

    We discuss the application of the discrete variable representation (DVR) to Schrodinger problems which involve singular Hamiltonians. Unlike recent authors who invoke transformations to rid the eigenvalue equation of singularities at the cost of added complexity, we show that an approach based...

  7. The hamiltonian structures of the KP hierarchy

    International Nuclear Information System (INIS)

    Das, A.; Panda, S.; Huang Wenjui

    1991-01-01

    We obtain the two hamiltonian structures of the KP hierarchy following the method of Drinfeld and Sokolov. We point out how the second structure of Drinfeld and Sokolov needs to be modified in the present case. We briefly comment on the connection between these structures and the W 1+∞ algebra. (orig.)

  8. Hamiltonian structure for rescaled integrable Lorenz systems

    International Nuclear Information System (INIS)

    Haas, F.; Goedert, J.

    1993-01-01

    It is shown that three among the known invariants for the Lorenz system recast the original equations into a Hamiltonian form. This is made possible by an appropriate time-dependent rescaling and the use of a generalized formalism with non-trivial structure functions. (author)

  9. Singularities of Poisson structures and Hamiltonian bifurcations

    NARCIS (Netherlands)

    Meer, van der J.C.

    2010-01-01

    Consider a Poisson structure on C8(R3,R) with bracket {, } and suppose that C is a Casimir function. Then {f, g} =<¿C, (¿g x ¿f) > is a possible Poisson structure. This confirms earlier observations concerning the Poisson structure for Hamiltonian systems that are reduced to a one degree of freedom

  10. Transparency in port-Hamiltonian based telemanipulation

    NARCIS (Netherlands)

    Secchi, C; Stramigioli, Stefano; Fantuzzi, C.

    2005-01-01

    After stability, transparency is the major issue in the design of a telemanipulation system. In this paper we exploit a behavioral approach in order to provide an index for the evaluation of transparency in port-Hamiltonian based teleoperators. Furthermore we provide a transparency analysis of

  11. Transparency in Port-Hamiltonian-Based Telemanipulation

    NARCIS (Netherlands)

    Secchi, Cristian; Stramigioli, Stefano; Fantuzzi, Cesare

    After stability, transparency is the major issue in the design of a telemanipulation system. In this paper, we exploit the behavioral approach in order to provide an index for the evaluation of transparency in port-Hamiltonian-based teleoperators. Furthermore, we provide a transparency analysis of

  12. Equivalence of Lagrangian and Hamiltonian BRST quantizations

    International Nuclear Information System (INIS)

    Grigoryan, G.V.; Grigoryan, R.P.; Tyutin, I.V.

    1992-01-01

    Two approaches to the quantization of gauge theories using BRST symmetry are widely used nowadays: the Lagrangian quantization, developed in (BV-quantization) and Hamiltonian quantization, formulated in (BFV-quantization). For all known examples of field theory (Yang-Mills theory, gravitation etc.) both schemes give equivalent results. However the equivalence of these approaches in general wasn't proved. The main obstacle in comparing of these formulations consists in the fact, that in Hamiltonian approach the number of ghost fields is equal to the number of all first-class constraints, while in the Lagrangian approach the number of ghosts is equal to the number of independent gauge symmetries, which is equal to the number of primary first-class constraints only. This paper is devoted to the proof of the equivalence of Lagrangian and Hamiltonian quantizations for the systems with first-class constraints only. This is achieved by a choice of special gauge in the Hamiltonian approach. It's shown, that after integration over redundant variables on the functional integral we come to effective action which is constructed according to rules for construction of the effective action in Lagrangian quantization scheme

  13. Hamiltonian formulation of anomaly free chiral bosons

    International Nuclear Information System (INIS)

    Abdalla, E.; Abdalla, M.C.B.; Devecchi, F.P.; Zadra, A.

    1988-01-01

    Starting out of an anomaly free Lagrangian formulation for chiral scalars, which a Wess-Zumino Term (to cancel the anomaly), we formulate the corresponding hamiltonian problem. Ther we use the (quantum) Siegel invariance to choose a particular, which turns out coincide with the obtained by Floreanini and Jackiw. (author) [pt

  14. Hamiltonian structure of gravitational field theory

    International Nuclear Information System (INIS)

    Rayski, J.

    1992-01-01

    Hamiltonian generalizations of Einstein's theory of gravitation introducing a laminar structure of spacetime are discussed. The concepts of general relativity and of quasi-inertial coordinate systems are extended beyond their traditional scope. Not only the metric, but also the coordinate system, if quantized, undergoes quantum fluctuations

  15. Port-Hamiltonian Systems on Open Graphs

    NARCIS (Netherlands)

    Schaft, A.J. van der; Maschke, B.M.

    2010-01-01

    In this talk we discuss how to define in an intrinsic manner port-Hamiltonian dynamics on open graphs. Open graphs are graphs where some of the vertices are boundary vertices (terminals), which allow interconnection with other systems. We show that a directed graph carries two natural Dirac

  16. Gauge theories of infinite dimensional Hamiltonian superalgebras

    International Nuclear Information System (INIS)

    Sezgin, E.

    1989-05-01

    Symplectic diffeomorphisms of a class of supermanifolds and the associated infinite dimensional Hamiltonian superalgebras, H(2M,N) are discussed. Applications to strings, membranes and higher spin field theories are considered: The embedding of the Ramond superconformal algebra in H(2,1) is obtained. The Chern-Simons gauge theory of symplectic super-diffeomorphisms is constructed. (author). 29 refs

  17. The Hamiltonian structures of the KP hierarchy

    International Nuclear Information System (INIS)

    Das, A.; Panda, S.; Huang Wenjui

    1991-08-01

    We obtain the two Hamiltonian structures of the KP hierarchy following the method of Drinfeld and Sokolov. We point out how the second structure of Drinfeld and Sokolov needs to be modified in the present case. We briefly comment on the connection between these structures and the W 1+∞ algebra. (author). 18 refs

  18. Quasi exact solution of the Rabi Hamiltonian

    CERN Document Server

    Koç, R; Tuetuencueler, H

    2002-01-01

    A method is suggested to obtain the quasi exact solution of the Rabi Hamiltonian. It is conceptually simple and can be easily extended to other systems. The analytical expressions are obtained for eigenstates and eigenvalues in terms of orthogonal polynomials. It is also demonstrated that the Rabi system, in a particular case, coincides with the quasi exactly solvable Poeschl-Teller potential.

  19. Edge-disjoint Hamiltonian cycles in hypertournaments

    DEFF Research Database (Denmark)

    Thomassen, Carsten

    2006-01-01

    We introduce a method for reducing k-tournament problems, for k >= 3, to ordinary tournaments, that is, 2-tournaments. It is applied to show that a k-tournament on n >= k + 1 + 24d vertices (when k >= 4) or on n >= 30d + 2 vertices (when k = 3) has d edge-disjoint Hamiltonian cycles if and only...

  20. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

    International Nuclear Information System (INIS)

    Riplinger, Christoph; Pinski, Peter; Becker, Ute; Neese, Frank; Valeev, Edward F.

    2016-01-01

    Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate

  1. Hamiltonian approach to the lattice massive Schwinger model

    International Nuclear Information System (INIS)

    Sidorov, A.V.; Zastavenko, L.G.

    1996-01-01

    The authors consider the limit e 2 /m 2 much-lt 1 of the lattice massive Schwinger model, i.e., the lattice massive QED in two space-time dimensions, up to lowest order in the effective coupling constant e 2 /m 2 . Here, m is the fermion mass parameter and e is the electron charge. They compare their lattice QED model with the analogous continuous space and lattice space models, (CSM and LSM), which do not take account of the zero momentum mode, z.m.m., of the vector potential. The difference is that (due to extra z.m.m. degree of freedom) to every eigenstate of the CSM and LSM there corresponds a family of eigenstates of the authors lattice QED with the parameter λ. They restrict their consideration to small values of the parameter λ. Then, the energies of the particle states of their lattice QED and LSM do coincide (in their approximation). In the infinite periodicity length limit the Hamiltonian of the authors lattice QED (as well as the Hamiltonian of the LSM) possesses two different Hilbert spaces of eigenfunctions. Thus, in this limit the authors lattice QED model (as well as LSM) describes something like two connected, but different, worlds

  2. Upper bounds on entangling rates of bipartite Hamiltonians

    International Nuclear Information System (INIS)

    Bravyi, Sergey

    2007-01-01

    We discuss upper bounds on the rate at which unitary evolution governed by a nonlocal Hamiltonian can generate entanglement in a bipartite system. Given a bipartite Hamiltonian H coupling two finite dimensional particles A and B, the entangling rate is shown to be upper bounded by c log(d) parallel H parallel, where d is the smallest dimension of the interacting particles parallel H parallel is the operator norm of H, and c is a constant close to 1. Under certain restrictions on the initial state we prove an analogous upper bound for the ancilla-assisted entangling rate with a constant c that does not depend upon dimensions of local ancillas. The restriction is that the initial state has at most two distinct Schmidt coefficients (each coefficient may have arbitrarily large multiplicity). Our proof is based on analysis of a mixing rate - a functional measuring how fast entropy can be produced if one mixes a time-independent state with a state evolving unitarily

  3. Hamiltonian constraint in polymer parametrized field theory

    International Nuclear Information System (INIS)

    Laddha, Alok; Varadarajan, Madhavan

    2011-01-01

    Recently, a generally covariant reformulation of two-dimensional flat spacetime free scalar field theory known as parametrized field theory was quantized using loop quantum gravity (LQG) type ''polymer'' representations. Physical states were constructed, without intermediate regularization structures, by averaging over the group of gauge transformations generated by the constraints, the constraint algebra being a Lie algebra. We consider classically equivalent combinations of these constraints corresponding to a diffeomorphism and a Hamiltonian constraint, which, as in gravity, define a Dirac algebra. Our treatment of the quantum constraints parallels that of LQG and obtains the following results, expected to be of use in the construction of the quantum dynamics of LQG: (i) the (triangulated) Hamiltonian constraint acts only on vertices, its construction involves some of the same ambiguities as in LQG and its action on diffeomorphism invariant states admits a continuum limit, (ii) if the regulating holonomies are in representations tailored to the edge labels of the state, all previously obtained physical states lie in the kernel of the Hamiltonian constraint, (iii) the commutator of two (density weight 1) Hamiltonian constraints as well as the operator correspondent of their classical Poisson bracket converge to zero in the continuum limit defined by diffeomorphism invariant states, and vanish on the Lewandowski-Marolf habitat, (iv) the rescaled density 2 Hamiltonian constraints and their commutator are ill-defined on the Lewandowski-Marolf habitat despite the well-definedness of the operator correspondent of their classical Poisson bracket there, (v) there is a new habitat which supports a nontrivial representation of the Poisson-Lie algebra of density 2 constraints.

  4. The group of Hamiltonian automorphisms of a star product

    OpenAIRE

    La Fuente-Gravy, Laurent

    2015-01-01

    We deform the group of Hamiltonian diffeomorphisms into the group of Hamiltonian automorphisms of a formal star product on a symplectic manifold. We study the geometry of that group and deform the Flux morphism in the framework of deformation quantization.

  5. QCD string with quarks. 2. Light cone Hamiltonian

    International Nuclear Information System (INIS)

    Dubin, A.Yu.; Kaidalov, A.B.; Simonov, Yu.A.

    1994-01-01

    The light-cone Hamiltonian is derived from the general gauge - and Lorentz - invariant expression for the qq-bar Green function. The resulting Hamiltonian contains in a non-additive way contributions from quark and string degrees of freedom

  6. Linked cluster expansions for open quantum systems on a lattice

    Science.gov (United States)

    Biella, Alberto; Jin, Jiasen; Viyuela, Oscar; Ciuti, Cristiano; Fazio, Rosario; Rossini, Davide

    2018-01-01

    We propose a generalization of the linked-cluster expansions to study driven-dissipative quantum lattice models, directly accessing the thermodynamic limit of the system. Our method leads to the evaluation of the desired extensive property onto small connected clusters of a given size and topology. We first test this approach on the isotropic spin-1/2 Hamiltonian in two dimensions, where each spin is coupled to an independent environment that induces incoherent spin flips. Then we apply it to the study of an anisotropic model displaying a dissipative phase transition from a magnetically ordered to a disordered phase. By means of a Padé analysis on the series expansions for the average magnetization, we provide a viable route to locate the phase transition and to extrapolate the critical exponent for the magnetic susceptibility.

  7. First-principles lattice-gas Hamiltonian revisited: O-Pd(100)

    OpenAIRE

    Kappus, Wolfgang

    2016-01-01

    The methodology of deriving an adatom lattice-gas Hamiltonian (LGH) from first principles (FP) calculations is revisited. Such LGH cluster expansions compute a large set of lateral pair-, trio-, quarto interactions by solving a set of linear equations modelling regular adatom configurations and their FP energies. The basic assumption of truncating interaction terms beyond fifth nearest neighbors does not hold when adatoms show longer range interactions, e.g. substrate mediated elastic interac...

  8. Hamiltonian analysis of transverse dynamics in axisymmetric rf photoinjectors

    International Nuclear Information System (INIS)

    Wang, C.-x.

    2006-01-01

    A general Hamiltonian that governs the beam dynamics in an rf photoinjector is derived from first principles. With proper choice of coordinates, the resulting Hamiltonian has a simple and familiar form, while taking into account the rapid acceleration, rf focusing, magnetic focusing, and space-charge forces. From the linear Hamiltonian, beam-envelope evolution is readily obtained, which better illuminates the theory of emittance compensation. Preliminary results on the third-order nonlinear Hamiltonian will be given as well.

  9. On integrable Hamiltonians for higher spin XXZ chain

    International Nuclear Information System (INIS)

    Bytsko, Andrei G.

    2003-01-01

    Integrable Hamiltonians for higher spin periodic XXZ chains are constructed in terms of the spin generators; explicit examples for spins up to (3/2) are given. Relations between Hamiltonians for some U q (sl 2 )-symmetric and U(1)-symmetric universal r-matrices are studied; their properties are investigated. A certain modification of the higher spin periodic chain Hamiltonian is shown to be an integrable U q (sl 2 )-symmetric Hamiltonian for an open chain

  10. Numerical determination of the magnetic field line Hamiltonian

    International Nuclear Information System (INIS)

    Kuo-Petravic, G.; Boozer, A.H.

    1986-03-01

    The structure of a magnetic field is determined by a one-degree of freedom, time-dependent Hamiltonian. This Hamiltonian is evaluated for a given field in a perturbed action-angle form. The location and the size of magnetic islands in the given field are determined from Hamiltonian perturbation theory and from an ordinary Poincare plot of the field line trajectories

  11. Effective Hamiltonians in quantum physics: resonances and geometric phase

    International Nuclear Information System (INIS)

    Rau, A R P; Uskov, D

    2006-01-01

    Effective Hamiltonians are often used in quantum physics, both in time-dependent and time-independent contexts. Analogies are drawn between the two usages, the discussion framed particularly for the geometric phase of a time-dependent Hamiltonian and for resonances as stationary states of a time-independent Hamiltonian

  12. Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

    Science.gov (United States)

    Abe, M.; Prasannaa, V. S.; Das, B. P.

    2018-03-01

    Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.

  13. Coherent states of systems with quadratic Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Bagrov, V.G., E-mail: bagrov@phys.tsu.ru [Department of Physics, Tomsk State University, Tomsk (Russian Federation); Gitman, D.M., E-mail: gitman@if.usp.br [Tomsk State University, Tomsk (Russian Federation); Pereira, A.S., E-mail: albertoufcg@hotmail.com [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Instituto de Fisica

    2015-06-15

    Different families of generalized coherent states (CS) for one-dimensional systems with general time-dependent quadratic Hamiltonian are constructed. In principle, all known CS of systems with quadratic Hamiltonian are members of these families. Some of the constructed generalized CS are close enough to the well-known due to Schroedinger and Glauber CS of a harmonic oscillator; we call them simply CS. However, even among these CS, there exist different families of complete sets of CS. These families differ by values of standard deviations at the initial time instant. According to the values of these initial standard deviations, one can identify some of the families with semiclassical CS. We discuss properties of the constructed CS, in particular, completeness relations, minimization of uncertainty relations and so on. As a unknown application of the general construction, we consider different CS of an oscillator with a time dependent frequency. (author)

  14. Coherent states of systems with quadratic Hamiltonians

    International Nuclear Information System (INIS)

    Bagrov, V.G.; Gitman, D.M.; Pereira, A.S.

    2015-01-01

    Different families of generalized coherent states (CS) for one-dimensional systems with general time-dependent quadratic Hamiltonian are constructed. In principle, all known CS of systems with quadratic Hamiltonian are members of these families. Some of the constructed generalized CS are close enough to the well-known due to Schroedinger and Glauber CS of a harmonic oscillator; we call them simply CS. However, even among these CS, there exist different families of complete sets of CS. These families differ by values of standard deviations at the initial time instant. According to the values of these initial standard deviations, one can identify some of the families with semiclassical CS. We discuss properties of the constructed CS, in particular, completeness relations, minimization of uncertainty relations and so on. As a unknown application of the general construction, we consider different CS of an oscillator with a time dependent frequency. (author)

  15. Effective Hamiltonian for high Tc Cu oxides

    International Nuclear Information System (INIS)

    Fukuyama, H.; Matsukawa, H.

    1989-01-01

    Effective Hamiltonian has been derived for CuO 2 layers in the presence of extra holes doped mainly into O-sites by taking both on-site and intersite Coulomb interaction into account. A special case with a single hole has been examined in detail. It is found that there exist various types of bound states, singlet and triplet with different spatial symmetry, below the hole bank continuum. The spatial extent of the Zhang-Rice singlet state, which is most stabilized, and the effective transfer integral between these singlet states are seen to be very sensitive to the relative magnitude of the direct and the indirect transfer integrals between O-sites. Effective Hamiltonian for the case of electron doping has also been derived

  16. Quadratic hamiltonians and relativistic quantum mechanics

    International Nuclear Information System (INIS)

    Razumov, A.V.; Solov'ev, V.O.; Taranov, A.Yu.

    1981-01-01

    For the case of a charged scalar field described by a quadratic hamiltonian the equivalent relativistic quantum mechanics is constructed in one-particle sector. Complete investigation of a charged relativistic particle motion in the Coulomb field is carried out. Subcritical as well as supercritical cases are considered. In the course of investigation of the charged scalar particle in the Coulomb field the diagonalization of the quadratic hamiltonian describing the charged scalar quantized field interaction with the external Coulomb field has taken place. Mathematically this problem is bound to the construction of self-conjugated expansions of the symmetric operator. The construction of such expansion is necessary at any small external field magnitude [ru

  17. Hamiltonian mechanics and divergence-free fields

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1986-08-01

    The field lines, or integral curves, of a divergence-free field in three dimensions are shown to be topologically equivalent to the trajectories of a Hamiltonian with two degrees of freedom. The consideration of fields that depend on a parameter allow the construction of a canonical perturbation theory which is valid even if the perturbation is large. If the parametric dependence of the magnetic, or the vorticity field is interpreted as time dependence, evolution equations are obtained which give Kelvin's theorem or the flux conservation theorem for ideal fluids and plasmas. The Hamiltonian methods prove especially useful for study of fields in which the field lines must be known throughout a volume of space

  18. Quantum mechanical Hamiltonian models of discrete processes

    International Nuclear Information System (INIS)

    Benioff, P.

    1981-01-01

    Here the results of other work on quantum mechanical Hamiltonian models of Turing machines are extended to include any discrete process T on a countably infinite set A. The models are constructed here by use of scattering phase shifts from successive scatterers to turn on successive step interactions. Also a locality requirement is imposed. The construction is done by first associating with each process T a model quantum system M with associated Hilbert space H/sub M/ and step operator U/sub T/. Since U/sub T/ is not unitary in general, M, H/sub M/, and U/sub T/ are extended into a (continuous time) Hamiltonian model on a larger space which satisfies the locality requirement. The construction is compared with the minimal unitary dilation of U/sub T/. It is seen that the model constructed here is larger than the minimal one. However, the minimal one does not satisfy the locality requirement

  19. Boundary Hamiltonian Theory for Gapped Topological Orders

    Science.gov (United States)

    Hu, Yuting; Wan, Yidun; Wu, Yong-Shi

    2017-06-01

    We report our systematic construction of the lattice Hamiltonian model of topological orders on open surfaces, with explicit boundary terms. We do this mainly for the Levin-Wen string-net model. The full Hamiltonian in our approach yields a topologically protected, gapped energy spectrum, with the corresponding wave functions robust under topology-preserving transformations of the lattice of the system. We explicitly present the wavefunctions of the ground states and boundary elementary excitations. The creation and hopping operators of boundary quasi-particles are constructed. It is found that given a bulk topological order, the gapped boundary conditions are classified by Frobenius algebras in its input data. Emergent topological properties of the ground states and boundary excitations are characterized by (bi-) modules over Frobenius algebras.

  20. Hamiltonian reduction of Kac-Moody algebras

    International Nuclear Information System (INIS)

    Kimura, Kazuhiro

    1991-01-01

    Feigin-Fucks construction provides us methods to treat rational conformal theories in terms of free fields. This formulation enables us to describe partition functions and correlation functions in the Fock space of free fields. There are several attempt extending to supersymmetric theories. In this report authors present an explicit calculation of the Hamiltonian reduction based on the free field realization. In spite of the results being well-known, the relations can be clearly understood in the language of bosons. Authors perform the hamiltonian reduction by imposing a constraint with appropriate gauge transformations which preserve the constraint. This approaches enables us to gives the geometric interpretation of super Virasoro algebras and relations of the super gravity. In addition, author discuss the properties of quantum groups by using the explicit form of the group element. It is also interesting to extend to super Kac-Moody algebras. (M.N.)

  1. Hamiltonian partial differential equations and applications

    CERN Document Server

    Nicholls, David; Sulem, Catherine

    2015-01-01

    This book is a unique selection of work by world-class experts exploring the latest developments in Hamiltonian partial differential equations and their applications. Topics covered within are representative of the field’s wide scope, including KAM and normal form theories, perturbation and variational methods, integrable systems, stability of nonlinear solutions as well as applications to cosmology, fluid mechanics and water waves. The volume contains both surveys and original research papers and gives a concise overview of the above topics, with results ranging from mathematical modeling to rigorous analysis and numerical simulation. It will be of particular interest to graduate students as well as researchers in mathematics and physics, who wish to learn more about the powerful and elegant analytical techniques for Hamiltonian partial differential equations.

  2. A diagrammatic construction of formal E-independent model hamiltonian

    International Nuclear Information System (INIS)

    Kvasnicka, V.

    1977-01-01

    A diagrammatic construction of formal E-independent model interaction (i.e., without second-quantization formalism) is suggested. The construction starts from the quasi-degenerate Brillouin-Wigner perturbation theory, in the framework of which an E-dependent model Hamiltonian is simply constructed. Applying the ''E-removing'' procedure to this E-dependent model Hamiltonian, the E-independent formal model Hamiltonian either Hermitian or non-Hermitian can diagrammatically be easily derived. For the formal E-independent model Hamiltonian the separability theorem is proved, which can be profitably used for a rather ''formalistic ''construction of a many-body E-independent model Hamiltonian

  3. Boson mapping and the microscopic collective nuclear Hamiltonian

    International Nuclear Information System (INIS)

    Dobes, J.; Ivanova, S.P.; Dzholos, R.V.; Pedrosa, R.

    1990-01-01

    Starting with the mapping of the quadrupole collective states in the fermion space onto the boson space, the fermion nuclear problem is transformed into the boson one. The boson images of the bifermion operators and of the fermion Hamiltonian are found. Recurrence relations are used to obtain approximately the norm matrix which appears in the boson-fermion mapping. The resulting boson Hamiltonian contains terms which go beyond the ordinary SU(6) symmetry Hamiltonian of the interacting boson model. Calculations, however, suggest that on the phenomenological level the differences between the mapped Hamiltonian and the SU(6) Hamiltonian are not too important. 18 refs.; 2 figs

  4. Recursive tridiagonalization of infinite dimensional Hamiltonians

    International Nuclear Information System (INIS)

    Haydock, R.; Oregon Univ., Eugene, OR

    1989-01-01

    Infinite dimensional, computable, sparse Hamiltonians can be numerically tridiagonalized to finite precision using a three term recursion. Only the finite number of components whose relative magnitude is greater than the desired precision are stored at any stage in the computation. Thus the particular components stored change as the calculation progresses. This technique avoids errors due to truncation of the orbital set, and makes terminators unnecessary in the recursion method. (orig.)

  5. Hamiltonian theory of guiding-center motion

    International Nuclear Information System (INIS)

    Littlejohn, R.G.

    1980-05-01

    A Hamiltonian treatment of the guiding center problem is given which employs noncanonical coordinates in phase space. Separation of the unperturbed system from the perturbation is achieved by using a coordinate transformation suggested by a theorem of Darboux. As a model to illustrate the method, motion in the magnetic field B=B(x,y)z is studied. Lie transforms are used to carry out the perturbation expansion

  6. Hamiltonian kinetic theory of plasma ponderomotive processes

    International Nuclear Information System (INIS)

    McDonald, S.W.; Kaufman, A.N.

    1982-01-01

    The nonlinear nonresonant interaction of plasma waves and particles is formulated in Hamiltonian kinetic theory which treats the wave-action and particle distributions on an equal footing, thereby displaying reciprocity relations. In the quasistatic limit, a nonlinear wave-kinetic equation is obtained. The generality of the formalism allows for applications to arbitrary geometry, with the nonlinear effects expressed in terms of the linear susceptibility

  7. Symplectic Geometric Algorithms for Hamiltonian Systems

    CERN Document Server

    Feng, Kang

    2010-01-01

    "Symplectic Geometry Algorithms for Hamiltonian Systems" will be useful not only for numerical analysts, but also for those in theoretical physics, computational chemistry, celestial mechanics, etc. The book generalizes and develops the generating function and Hamilton-Jacobi equation theory from the perspective of the symplectic geometry and symplectic algebra. It will be a useful resource for engineers and scientists in the fields of quantum theory, astrophysics, atomic and molecular dynamics, climate prediction, oil exploration, etc. Therefore a systematic research and development

  8. Dynamical invariants for variable quadratic Hamiltonians

    International Nuclear Information System (INIS)

    Suslov, Sergei K

    2010-01-01

    We consider linear and quadratic integrals of motion for general variable quadratic Hamiltonians. Fundamental relations between the eigenvalue problem for linear dynamical invariants and solutions of the corresponding Cauchy initial value problem for the time-dependent Schroedinger equation are emphasized. An eigenfunction expansion of the solution of the initial value problem is also found. A nonlinear superposition principle for generalized Ermakov systems is established as a result of decomposition of the general quadratic invariant in terms of the linear ones.

  9. The Effective Hamiltonian in the Scalar Electrodynamics

    CERN Document Server

    Dineykhan, M D; Zhaugasheva, S A; Sakhyev, S K

    2002-01-01

    On the basis of an investigation of the asymptotic behaviour of the polarization loop for the scalar particles in the external electromagnetic field the relativistic corrections to the Hamiltonian are determined. The constituent mass of the particles in the bound state is analytically derived. It is shown that the constituent mass of the particles differs from the mass of the particles in the free state. The corrections connected with the Thomas precession have been calculated.

  10. Hamiltonian kinetic theory of plasma ponderomotive processes

    International Nuclear Information System (INIS)

    McDonald, S.W.; Kaufman, A.N.

    1981-12-01

    The nonlinear nonresonant interaction of plasma waves and particles is formulated in a Hamiltonian kinetic theory which treats the wave-action and particle distributions on an equal footing, thereby displaying reciprocity relations. In the quasistatic limit, a nonlinear wave-kinetic equation is obtained. The generality of the formalism allows for applications to arbitrary geometry, with the nonlinear effects expressed in terms of the linear susceptibility

  11. Symplectic topology of integrable Hamiltonian systems

    International Nuclear Information System (INIS)

    Nguyen Tien Zung.

    1993-08-01

    We study the topology of integrable Hamiltonian systems, giving the main attention to the affine structure of their orbit spaces. In particular, we develop some aspects of Fomenko's theory about topological classification of integrable non-degenerate systems, and consider some relations between such systems and ''pure'' contact and symplectic geometry. We give a notion of integrable surgery and use it to obtain some interesting symplectic structures. (author). Refs, 10 figs

  12. Hamiltonian description and quantization of dissipative systems

    Science.gov (United States)

    Enz, Charles P.

    1994-09-01

    Dissipative systems are described by a Hamiltonian, combined with a “dynamical matrix” which generalizes the simplectic form of the equations of motion. Criteria for dissipation are given and the examples of a particle with friction and of the Lotka-Volterra model are presented. Quantization is first introduced by translating generalized Poisson brackets into commutators and anticommutators. Then a generalized Schrödinger equation expressed by a dynamical matrix is constructed and discussed.

  13. Hamiltonian theory of guiding-center motion

    Energy Technology Data Exchange (ETDEWEB)

    Littlejohn, R.G.

    1980-05-01

    A Hamiltonian treatment of the guiding center problem is given which employs noncanonical coordinates in phase space. Separation of the unperturbed system from the perturbation is achieved by using a coordinate transformation suggested by a theorem of Darboux. As a model to illustrate the method, motion in the magnetic field B=B(x,y)z is studied. Lie transforms are used to carry out the perturbation expansion.

  14. Hamiltonian description of the ideal fluid

    International Nuclear Information System (INIS)

    Morrison, P.J.

    1998-01-01

    The Hamiltonian viewpoint of fluid mechanical systems with few and infinite number of degrees of freedom is described. Rudimentary concepts of finite-degree-of-freedom Hamiltonian dynamics are reviewed, in the context of the passive advection of a scalar or tracer field by a fluid. The notions of integrability, invariant-tori, chaos, overlap criteria, and invariant-tori breakup are described in this context. Preparatory to the introduction of field theories, systems with an infinite number of degrees of freedom, elements of functional calculus and action principles of mechanics are reviewed. The action principle for the ideal compressible fluid is described in terms of Lagrangian or material variables. Hamiltonian systems in terms of noncanonical variables are presented, including several examples of Eulerian or inviscid fluid dynamics. Lie group theory sufficient for the treatment of reduction is reviewed. The reduction from Lagrangian to Eulerian variables is treated along with Clebsch variable decompositions. Stability in the canonical and noncanonical Hamiltonian contexts is described. Sufficient conditions for stability, such as Rayleigh-like criteria, are seen to be only sufficient in the general case because of the existence of negative-energy modes, which are possessed by interesting fluid equilibria. Linearly stable equilibria with negative energy modes are argued to be unstable when nonlinearity or dissipation is added. The energy-Casimir method is discussed and a variant of it that depends upon the notion of dynamical accessibility is described. The energy content of a perturbation about a general fluid equilibrium is calculated using three methods. copyright 1998 The American Physical Society

  15. Large-scale stochasticity in Hamiltonian systems

    International Nuclear Information System (INIS)

    Escande, D.F.

    1982-01-01

    Large scale stochasticity (L.S.S.) in Hamiltonian systems is defined on the paradigm Hamiltonian H(v,x,t) =v 2 /2-M cos x-P cos k(x-t) which describes the motion of one particle in two electrostatic waves. A renormalization transformation Tsub(r) is described which acts as a microscope that focusses on a given KAM (Kolmogorov-Arnold-Moser) torus in phase space. Though approximate, Tsub(r) yields the threshold of L.S.S. in H with an error of 5-10%. The universal behaviour of KAM tori is predicted: for instance the scale invariance of KAM tori and the critical exponent of the Lyapunov exponent of Cantori. The Fourier expansion of KAM tori is computed and several conjectures by L. Kadanoff and S. Shenker are proved. Chirikov's standard mapping for stochastic layers is derived in a simpler way and the width of the layers is computed. A simpler renormalization scheme for these layers is defined. A Mathieu equation for describing the stability of a discrete family of cycles is derived. When combined with Tsub(r), it allows to prove the link between KAM tori and nearby cycles, conjectured by J. Greene and, in particular, to compute the mean residue of a torus. The fractal diagrams defined by G. Schmidt are computed. A sketch of a methodology for computing the L.S.S. threshold in any two-degree-of-freedom Hamiltonian system is given. (Auth.)

  16. Redesign of the DFT/MRCI Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany)

    2016-01-21

    The combined density functional theory and multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] is a well-established semi-empirical quantum chemical method for efficiently computing excited-state properties of organic molecules. As it turns out, the method fails to treat bi-chromophores owing to the strong dependence of the parameters on the excitation class. In this work, we present an alternative form of correcting the matrix elements of a MRCI Hamiltonian which is built from a Kohn-Sham set of orbitals. It is based on the idea of constructing individual energy shifts for each of the state functions of a configuration. The new parameterization is spin-invariant and incorporates less empirism compared to the original formulation. By utilizing damping techniques together with an algorithm of selecting important configurations for treating static electron correlation, the high computational efficiency has been preserved. The robustness of the original and redesigned Hamiltonians has been tested on experimentally known vertical excitation energies of organic molecules yielding similar statistics for the two parameterizations. Besides that, our new formulation is free from artificially low-lying doubly excited states, producing qualitatively correct and consistent results for excimers. The way of modifying matrix elements of the MRCI Hamiltonian presented here shall be considered as default choice when investigating photophysical processes of bi-chromophoric systems such as singlet fission or triplet-triplet upconversion.

  17. Electric-field-modulated exchange coupling within and between magnetic clusters on metal surfaces: Mn dimers on Cu(1 1 1)

    International Nuclear Information System (INIS)

    Juárez-Reyes, L; Pastor, G M; Stepanyuk, V S

    2014-01-01

    The effects of external electric fields (EFs) on the magnetic state and substrate-mediated magnetic coupling between Mn dimers on Cu(1 1 1) have been studied using a first-principles theoretical method. The calculations show that a change in the ground-state magnetic order, from antiferromagnetic (AF) to ferromagnetic (FM), can be induced within an isolated Mn 2 on Cu(1 1 1) by applying a moderately strong EF of about 1 V Å −1 . The magnetic exchange coupling between pairs of dimers displays Ruderman–Kittel–Kasuya–Yosida-like oscillations as a function of the interdimer distance, which depend significantly on the magnetic order within the dimers (FM or AF) and on their relative orientation on the surface. Moreover, it is observed that applying EFs allows modulation of the exchange coupling within and between the clusters as a function of the intercluster distance. At short distances, AF order within the dimers is favoured even in the presence of EFs, while for large distances the EF can induce a FM order. EFs pointing outwards and inwards with respect to the surface favour parallel and antiparallel magnetic alignment between the dimers, resspectively. The dependence of the substrate-mediated interaction on the magnetic state of Mn 2 is qualitatively interpreted in terms of the differences in the scattering of spin-polarized surface electrons. (paper)

  18. Effect of non-monetary incentives on uptake of couples' counselling and testing among clients attending mobile HIV services in rural Zimbabwe: a cluster-randomised trial.

    Science.gov (United States)

    Sibanda, Euphemia L; Tumushime, Mary; Mufuka, Juliet; Mavedzenge, Sue Napierala; Gudukeya, Stephano; Bautista-Arredondo, Sergio; Hatzold, Karin; Thirumurthy, Harsha; McCoy, Sandra I; Padian, Nancy; Copas, Andrew; Cowan, Frances M

    2017-09-01

    Couples' HIV testing and counselling (CHTC) is associated with greater engagement with HIV prevention and care than individual testing and is cost-effective, but uptake remains suboptimal. Initiating discussion of CHTC might result in distrust between partners. Offering incentives for CHTC could change the focus of the pre-test discussion. We aimed to determine the impact of incentives for CHTC on uptake of couples testing and HIV case diagnosis in rural Zimbabwe. In this cluster-randomised trial, 68 rural communities (the clusters) in four districts receiving mobile HIV testing services were randomly assigned (1:1) to incentives for CHTC or not. Allocation was not masked to participants and researchers. Randomisation was stratified by district and proximity to a health facility. Within each stratum random permutation was done to allocate clusters to the study groups. In intervention communities, residents were informed that couples who tested together could select one of three grocery items worth US$1·50. Standard mobilisation for testing was done in comparison communities. The primary outcome was the proportion of individuals testing with a partner. Analysis was by intention to treat. 3 months after CHTC, couple-testers from four communities per group individually completed a telephone survey to evaluate any social harms resulting from incentives or CHTC. The effect of incentives on CHTC was estimated using logistic regression with random effects adjusting for clustering. The trial was registered with the Pan African Clinical Trial Registry, number PACTR201606001630356. From May 26, 2015, to Jan 29, 2016, of 24 679 participants counselled with data recorded, 14 099 (57·1%) were in the intervention group and 10 580 (42·9%) in the comparison group. 7852 (55·7%) testers in the intervention group versus 1062 (10·0%) in the comparison group tested with a partner (adjusted odds ratio 13·5 [95% CI 10·5-17·4]). Among 427 (83·7%) of 510 eligible

  19. Lattice Hamiltonian approach to the massless Schwinger model. Precise extraction of the mass gap

    International Nuclear Information System (INIS)

    Cichy, Krzysztof; Poznan Univ.; Kujawa-Cichy, Agnieszka; Szyniszewski, Marcin; Manchester Univ.

    2012-12-01

    We present results of applying the Hamiltonian approach to the massless Schwinger model. A finite basis is constructed using the strong coupling expansion to a very high order. Using exact diagonalization, the continuum limit can be reliably approached. This allows to reproduce the analytical results for the ground state energy, as well as the vector and scalar mass gaps to an outstanding precision better than 10 -6 %.

  20. Lattice Hamiltonian approach to the massless Schwinger model. Precise extraction of the mass gap

    Energy Technology Data Exchange (ETDEWEB)

    Cichy, Krzysztof [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Poznan Univ. (Poland). Faculty of Physics; Kujawa-Cichy, Agnieszka [Poznan Univ. (Poland). Faculty of Physics; Szyniszewski, Marcin [Poznan Univ. (Poland). Faculty of Physics; Manchester Univ. (United Kingdom). NOWNano DTC

    2012-12-15

    We present results of applying the Hamiltonian approach to the massless Schwinger model. A finite basis is constructed using the strong coupling expansion to a very high order. Using exact diagonalization, the continuum limit can be reliably approached. This allows to reproduce the analytical results for the ground state energy, as well as the vector and scalar mass gaps to an outstanding precision better than 10{sup -6} %.

  1. Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid.

    Science.gov (United States)

    Bourasseau, Emeric; Maillet, Jean-Bernard

    2011-04-21

    This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the "composite ensemble method" (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.

  2. Effective leaf area index retrieving from terrestrial point cloud data: coupling computational geometry application and Gaussian mixture model clustering

    Science.gov (United States)

    Jin, S.; Tamura, M.; Susaki, J.

    2014-09-01

    Leaf area index (LAI) is one of the most important structural parameters of forestry studies which manifests the ability of the green vegetation interacted with the solar illumination. Classic understanding about LAI is to consider the green canopy as integration of horizontal leaf layers. Since multi-angle remote sensing technique developed, LAI obliged to be deliberated according to the observation geometry. Effective LAI could formulate the leaf-light interaction virtually and precisely. To retrieve the LAI/effective LAI from remotely sensed data therefore becomes a challenge during the past decades. Laser scanning technique can provide accurate surface echoed coordinates with densely scanned intervals. To utilize the density based statistical algorithm for analyzing the voluminous amount of the 3-D points data is one of the subjects of the laser scanning applications. Computational geometry also provides some mature applications for point cloud data (PCD) processing and analysing. In this paper, authors investigated the feasibility of a new application for retrieving the effective LAI of an isolated broad leaf tree. Simplified curvature was calculated for each point in order to remove those non-photosynthetic tissues. Then PCD were discretized into voxel, and clustered by using Gaussian mixture model. Subsequently the area of each cluster was calculated by employing the computational geometry applications. In order to validate our application, we chose an indoor plant to estimate the leaf area, the correlation coefficient between calculation and measurement was 98.28 %. We finally calculated the effective LAI of the tree with 6 × 6 assumed observation directions.

  3. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States); Moreno, Juana; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Shelton, William A. [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  5. Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Ul Haq, Inam; Sabin, John R.

    2014-01-01

    by about 1%. For the two-electron systems He and H2, our CCSD results (for a Lanczos chain length equal to the full excitation space), I0 = 42:28 eV (Helium) and I0 = 19:62 eV (H2), correspond to full conguration interaction results and are therefore the exact, non-relativistic theoretical values......Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and CC2 levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule H2. Convergence with respect...... for the mean excitation energy of these two systems within the Bethe theory for the chosen basis set and, in the case of H2, at the experimental equilibrium geometry....

  6. Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.

    Science.gov (United States)

    Small, David W; Head-Gordon, Martin

    2017-07-14

    The Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P 2 and Mn 2 + . CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.

  7. Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

    Energy Technology Data Exchange (ETDEWEB)

    Piecuch, Piotr; Li, Wei; Lutz, Jesse J. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Włoch, Marta [Department of Chemistry, Michigan Technological University, Houghton, Michigan 49931 (United States); Gour, Jeffrey R. [Department of Chemistry, Michigan State University, East Lansing, MI 48824, USA and Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2015-01-22

    Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionized formalisms.

  8. An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function - Application to Cl2O2

    Science.gov (United States)

    Rendell, Alistair P.; Lee, Timothy J.

    1991-01-01

    The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.

  9. Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces.

    Science.gov (United States)

    Kowalski, Karol

    2009-05-21

    In this article we discuss the problem of proper balancing of the noniterative corrections to the ground- and excited-state energies obtained with approximate coupled cluster (CC) and equation-of-motion CC (EOMCC) approaches. It is demonstrated that for a class of excited states dominated by single excitations and for states with medium doubly excited component, the newly introduced nested variant of the method of moments of CC equations provides mathematically rigorous way of balancing the ground- and excited-state correlation effects. The resulting noniterative methodology accounting for the effect of triples is tested using its parallel implementation on the systems, for which iterative CC/EOMCC calculations with full inclusion of triply excited configurations or their most important subset are numerically feasible.

  10. Distinct Phosphorylation Clusters Determine the Signaling Outcome of Free Fatty Acid Receptor 4/G Protein-Coupled Receptor 120

    DEFF Research Database (Denmark)

    Prihandoko, Rudi; Alvarez-Curto, Elisa; Hudson, Brian D

    2016-01-01

    of these phosphoacceptor sites to alanine completely prevented phosphorylation of mFFA4 but did not limit receptor coupling to extracellular signal regulated protein kinase 1 and 2 (ERK1/2) activation. Rather, an inhibitor of Gq/11proteins completely prevented receptor signaling to ERK1/2. By contrast, the recruitment...... activation. These unique observations define differential effects on signaling mediated by phosphorylation at distinct locations. This hallmark feature supports the possibility that the signaling outcome of mFFA4 activation can be determined by the pattern of phosphorylation (phosphorylation barcode...

  11. Classical effective Hamiltonians, Wigner functions, and the sign problem

    International Nuclear Information System (INIS)

    Samson, J.H.

    1995-01-01

    In the functional-integral technique an auxiliary field, coupled to appropriate operators such as spins, linearizes the interaction term in a quantum many-body system. The partition function is then averaged over this time-dependent stochastic field. Quantum Monte Carlo methods evaluate this integral numerically, but suffer from the sign (or phase) problem: the integrand may not be positive definite (or not real). It is shown that, in certain cases that include the many-band Hubbard model and the Heisenberg model, the sign problem is inevitable on fundamental grounds. Here, Monte Carlo simulations generate a distribution of incompatible operators---a Wigner function---from which expectation values and correlation functions are to be calculated; in general no positive-definite distribution of this form exists. The distribution of time-averaged auxiliary fields is the convolution of this operator distribution with a Gaussian of variance proportional to temperature, and is interpreted as a Boltzmann distribution exp(-βV eff ) in classical configuration space. At high temperatures and large degeneracies this classical effective Hamiltonian V eff tends to the static approximation as a classical limit. In the low-temperature limit the field distribution becomes a Wigner function, the sign problem occurs, and V eff is complex. Interpretations of the distributions, and a criterion for their positivity, are discussed. The theory is illustrated by an exact evaluation of the Wigner function for spin s and the effective classical Hamiltonian for the spin-1/2 van der Waals model. The field distribution can be negative here, more noticeably if the number of spins is odd

  12. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank

    2017-01-01

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  13. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni

    2017-06-12

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  14. Quantum Hamiltonian reduction and conformal field theories

    International Nuclear Information System (INIS)

    Bershadsky, M.

    1991-01-01

    It is proved that irreducible representation of the Virasoro algebra can be extracted from an irreducible representation space of the SL (2, R) current algebra by putting a constraint on the latter using the BRST formalism. Thus there is a SL(2, R) symmetry in the Virasoro algebra which is gauged and hidden. This construction of the Virasoro algebra is the quantum analog of the Hamiltonian reduction. The author then naturally leads to consider an SL(2, R) Wess-Zumino-Witten model. This system is related to the quantum field theory of the coadjoint orbit of the Virasoro group. Based on this result he presents the canonical derivation of the SL(2, R) current algebra in Polyakov's theory of two dimensional gravity; it is manifestation of the SL(2, R) symmetry in the conformal field theory hidden by the quantum Hamiltonian reduction. He discusses the quantum Hamiltonian reduction of the SL(n, R) current algebra for the general type of constraints labeled by index 1 ≤ l ≤ (n - 1) and claim that it leads to the new extended conformal algebras W n l . For l = 1 he recovers the well known W n algebra introduced by A. Zamolodchikov. For SL(3, R) Wess-Zumino-Witten model there are two different possibilities of constraining it. The first possibility gives the W 3 algebra, while the second leads to the new chiral algebra W 3 2 generated by the stress-energy tensor, two bosonic supercurrents with spins 3/2 and the U(1) current. He conjectures a Kac formula that describes the highly reducible representation for this algebra. He also makes some speculations concerning the structure of W gravity

  15. Integrable Time-Dependent Quantum Hamiltonians

    Science.gov (United States)

    Sinitsyn, Nikolai A.; Yuzbashyan, Emil A.; Chernyak, Vladimir Y.; Patra, Aniket; Sun, Chen

    2018-05-01

    We formulate a set of conditions under which the nonstationary Schrödinger equation with a time-dependent Hamiltonian is exactly solvable analytically. The main requirement is the existence of a non-Abelian gauge field with zero curvature in the space of system parameters. Known solvable multistate Landau-Zener models satisfy these conditions. Our method provides a strategy to incorporate time dependence into various quantum integrable models while maintaining their integrability. We also validate some prior conjectures, including the solution of the driven generalized Tavis-Cummings model.

  16. Discrete variable representation for singular Hamiltonians

    DEFF Research Database (Denmark)

    Schneider, B. I.; Nygaard, Nicolai

    2004-01-01

    We discuss the application of the discrete variable representation (DVR) to Schrodinger problems which involve singular Hamiltonians. Unlike recent authors who invoke transformations to rid the eigenvalue equation of singularities at the cost of added complexity, we show that an approach based...... solely on an orthogonal polynomial basis is adequate, provided the Gauss-Lobatto or Gauss-Radau quadrature rule is used. This ensures that the mesh contains the singular points and by simply discarding the DVR functions corresponding to those points, all matrix elements become well behaved. the boundary...

  17. Resonant driving of a nonlinear Hamiltonian system

    International Nuclear Information System (INIS)

    Palmisano, Carlo; Gervino, Gianpiero; Balma, Massimo; Devona, Dorina; Wimberger, Sandro

    2013-01-01

    As a proof of principle, we show how a classical nonlinear Hamiltonian system can be driven resonantly over reasonably long times by appropriately shaped pulses. To keep the parameter space reasonably small, we limit ourselves to a driving force which consists of periodic pulses additionally modulated by a sinusoidal function. The main observables are the average increase of kinetic energy and of the action variable (of the non-driven system) with time. Applications of our scheme aim for driving high frequencies of a nonlinear system with a fixed modulation signal.

  18. Nonabelian N=2 superstrings: Hamiltonian structure

    International Nuclear Information System (INIS)

    Isaev, A.P.; Ivanov, E.A.

    1991-04-01

    We examine the Hamiltonian structure of nonabelian N=2 superstring models which are the supergroup manifold extensions of N=2 Green-Schwarz superstring. We find the Kac-Moody and Virasoro type superalgebras of the relevant constraints and present elements of the corresponding quantum theory. A comparison with the type IIA Green-Schwarz superstring moving in a general curved 10-d supergravity background is also given. We find that nonabelian superstrings (for d=10) present a particular case of this general system corresponding to a special choice of the background. (author). 22 refs

  19. Effective Hamiltonians for phosphorene and silicene

    DEFF Research Database (Denmark)

    Voon, L. C. Lew Yan; Lopez-Bezanilla, A.; Wang, J.

    2015-01-01

    We derived the effective Hamiltonians for silicene and phosphorene with strain, electric field andmagnetic field using the method of invariants. Our paper extends the work of Geissler et al 2013 (NewJ. Phys. 15 085030) on silicene, and Li and Appelbaum 2014 (Phys. Rev. B 90, 115439) on phosphorene.......For phosphorene, it is shown that the bands near the Brillouin zone center only have terms ineven powers of the wave vector. We predict that the energies change quadratically in the presence of aperpendicular external electric field but linearly in a perpendicular magnetic field, as opposed to thosefor silicene...

  20. Eigenfunctions of quadratic hamiltonians in Wigner representation

    International Nuclear Information System (INIS)

    Akhundova, Eh.A.; Dodonov, V.V.; Man'ko, V.I.

    1984-01-01

    Exact solutions of the Schroedinger equation in Wigner representation are obtained for an arbitrary non-stationary N-dimensional quadratic Hamiltonian. It is shown that the complete system of the solutions can always be chosen in the form of the products of Laguerre polynomials, the arguments of which are the quadratic integrals of motion of the corresponding classical problem. The generating function is found for the transition probabilities between Fock states which represent a many-dimensional generatization of a well-known Husimi formula for the oscillator of variable frequency. As an example, the motion of a charged particle in an uniform alternate electromagnetic field is considered in detail