Search for Off-Diagonal Density Matrix Elements for Atoms in a Supersonic Beam
NASA Astrophysics Data System (ADS)
Rubenstein, Richard A.; Dhirani, Al-Amin; Kokorowski, David A.; Roberts, Tony D.; Smith, Edward T.; Smith, Winthrop W.; Bernstein, Herbert J.; Lehner, Jana; Gupta, Subhadeep; Pritchard, David E.
1999-03-01
We demonstrate the absence of off-diagonal elements for the density matrix of a supersonic Na atomic beam, thus showing that there are no coherent wave packets emerging from this source. We used a differentially detuned separated oscillatory field longitudinal interferometer to search for off-diagonal density matrix elements in the longitudinal energy/momentum basis. Our study places a stringent lower bound on their possible size over an off-diagonal energy range from 0 to 100 kHz.
Differential cross sections and spin density matrix elements for the reaction gamma p -> p omega
M. Williams, D. Applegate, M. Bellis, C.A. Meyer
2009-12-01
High-statistics differential cross sections and spin density matrix elements for the reaction gamma p -> p omega have been measured using the CLAS at Jefferson Lab for center-of-mass (CM) energies from threshold up to 2.84 GeV. Results are reported in 112 10-MeV wide CM energy bins, each subdivided into cos(theta_CM) bins of width 0.1. These are the most precise and extensive omega photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.
Spin Density Matrix Elements from {rho}{sup 0} and {phi} Meson Electroproduction at HERMES
Borissov, A.
2009-03-23
Exclusive production of {rho}{sup 0} and {phi} mesons on hydrogen and deuterium targets is studied in the HERMES kinematic region 1density matrix elements are presented. Violation of s-Channel Helicity Conservation is observed through several non-zero values of SDMEs for {rho}{sup 0}, but not for {phi}. In exclusive {rho}{sup 0} production on the proton an indication is observed of a contribution of unnatural-parity exchange amplitudes, for which the dependence on Q{sup 2} and t' is shown.
Spin Density Matrix Elements in exclusive production of ω mesons at Hermes
NASA Astrophysics Data System (ADS)
Marianski, B.; Terkulov, A.
2014-03-01
Spin density matrix elements have been determined for exclusive ω meson production on hydrogen and deuterium targets, in the kinematic region of 1.0 < Q2 < 10.0 GeV2, 3.0 < W < 6.3 GeV and -t' < 0.2 GeV2. The data, from which SDMEs are determined, were accumulated with the HERMES forward spectrometer during the running period of 1996 to 2007 using the 27.6 GeV electron or positron beam of HERA. A sizable contribution of unnatural parity exchange amplitudes is found for exclusive ω meson production.
Differential cross sections and spin density matrix elements for the reaction γp→pω
NASA Astrophysics Data System (ADS)
Williams, M.; Applegate, D.; Bellis, M.; Meyer, C. A.; Adhikari, K. P.; Anghinolfi, M.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Bedlinskiy, I.; Berman, B. L.; Biselli, A. S.; Bookwalter, C.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Careccia, S. L.; Carman, D. S.; Cole, P. L.; Collins, P.; Crede, V.; D'Angelo, A.; Daniel, A.; Vita, R. De; Sanctis, E. De; Deur, A.; Dey, B.; Dhamija, S.; Dickson, R.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dugger, M.; Dupre, R.; Alaoui, A. El; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fradi, A.; Gabrielyan, M. Y.; Garçon, M.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Hassall, N.; Hicks, K.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jawalkar, S. S.; Jo, H. S.; Johnstone, J. R.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, W.; Klein, A.; Klein, F. J.; Krahn, Z.; Kubarovsky, V.; Kuleshov, S. V.; Kuznetsov, V.; Livingston, K.; Lu, H. Y.; Mayer, M.; McAndrew, J.; McCracken, M. E.; McKinnon, B.; Mikhailov, K.; Mirazita, M.; Mokeev, V.; Moreno, B.; Moriya, K.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Nepali, C. S.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Niroula, M. R.; Niyazov, R. A.; Osipenko, M.; Ostrovidov, A. I.; Paris, M.; Park, K.; Park, S.; Pasyuk, E.; Pereira, S. Anefalos; Perrin, Y.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salamanca, J.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Tedeschi, D. J.; Tkachenko, S.; Ungaro, M.; Vineyard, M. F.; Voutier, E.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zhang, J.; Zhao, B.
2009-12-01
High-statistics differential cross sections and spin-density matrix elements for the reaction γp→pω have been measured using the CEBAF large acceptance spectrometer (CLAS) at Jefferson Lab for center-of-mass (c.m.) energies from threshold up to 2.84 GeV. Results are reported in 11210-MeV wide c.m. energy bins, each subdivided into cosθc.m.ω bins of width 0.1. These are the most precise and extensive ω photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.
Spin Density Matrix Elements in Exclusive Production of Omega Mesons at HERMES
NASA Astrophysics Data System (ADS)
Marukyan, Hrachya
2016-02-01
Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied at HERMES in the kinematic region of Q2 > 1.0GeV2, 3.0GeV < W < 6.3GeV, and ‑ t‧ < 0.2GeV2. The data were accumulated during the 1996-2007 running period using the 27.6GeV longitudinally polarized electron or positron beams at HERA. The determination of the virtual-photon longitudinal-to-transverse cross-section ratio shows that a considerable part of the cross section arises from transversely polarized photons. Spin density matrix elements are derived and presented in projections of Q2 or ‑ t‧. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is found and the phase shift between those amplitudes that describe transverse ω production by longitudinal and transverse virtual photons is determined for the first time. Good agreement is found between the HERMES proton data and results of a pQCD-inspired phenomenological model that includes pion-pole contributions.
Spin density matrix elements for radiative decays of the omega meson in photoproduction at 5 GeV
NASA Astrophysics Data System (ADS)
Mokaya, Fridah
2016-03-01
The photoproduction of ω(782) meson on the nucleon at high energies is well described by a sum of t-channel exchanges. In the high energy limit of diffractive scattering, where Pomeron exchange dominates the total cross section, the helicity of the incident photon is transferred directly to the vector meson. At intermediate energies, other Regge exchanges compete with the Pomeron, leading to a complex energy dependence in the spin density matrix for vector mesons like the omega. High statistics measurements of the spin density matrix elements for the reaction γp ωp, ω π0 γ are presented based on data taken with the Radphi experiment at Jefferson Lab in the energy range 4.4 - 5.5 GeV. The results binned in Eγ and |t | are analysed in both the Gottfried Jackson and s-channel helicity frames and compared to a model with the Pomeron and other Regge exchanges contributing to the omega meson photoproduction amplitude.
Williams, M.; Applegate, D.; Bellis, M.; Meyer, C. A.; Dey, B.; Dickson, R.; Krahn, Z.; McCracken, M. E.; Moriya, K.; Schumacher, R. A.; Adhikari, K. P.; Careccia, S. L.; Dodge, G. E.; Klein, A.; Mayer, M.; Nepali, C. S.; Niroula, M. R.; Seraydaryan, H.; Tkachenko, S.; Weinstein, L. B.
2009-12-15
High-statistics differential cross sections and spin-density matrix elements for the reaction {gamma}p{yields}p{omega} have been measured using the CEBAF large acceptance spectrometer (CLAS) at Jefferson Lab for center-of-mass (c.m.) energies from threshold up to 2.84 GeV. Results are reported in 112 10-MeV wide c.m. energy bins, each subdivided into cos{theta}{sub c.m.}{sup {omega}} bins of width 0.1. These are the most precise and extensive {omega} photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.
Vernarsky, Brian J.
2014-01-01
In an effort towards a ''complete'' experiment for the ω meson, we present studies from an experiment with an unpolarized target and a circularly polarized photon beam (g1c), carried out using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Lab. The experiment was analyzed using an extended maximum likelihood fit with partial wave amplitudes. New likelihood functions were calculated to account for the polarization of the photon beam. Both circular and linear polarizations are explored. The results of these fits are then used to project out the spin density matrix for the {omega}. First measurements of the {rho}{sup 3} spin density matrix elements will be presented using this method.
Lishev, St.; Yordanov, D. Shivarova, A.
2015-04-08
Concepts for the extraction of volume-produced negative hydrogen ions from a rf matrix source (a matrix of small-radius discharges with a planar-coil inductive driving) are presented and discussed based on experimental results for the current densities of the extracted ions and the co-extracted electrons. The experiment has been carried out in a single discharge of the source: a rf discharge with a radius of 2.25 cm inductively driven by a 3.5-turn planar coil. The length of the discharge tube, the area of the reference electrode inserted in the discharge volume, the discharge modes, the magnetic filter and its position along the discharge length, the position of the permanent magnets for the separation of the co-extracted electrons from the extracted ions in the extraction device and the bias applied to its first electrode are considered as factors influencing the extracted currents of negative ions.
Canonical density matrix perturbation theory.
Niklasson, Anders M N; Cawkwell, M J; Rubensson, Emanuel H; Rudberg, Elias
2015-12-01
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equations as in density-functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large nonmetallic materials and metals at high temperatures. PMID:26764847
Chen, Zhenhua; Chen, Xun; Wu, Wei
2013-04-28
In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism. PMID:23635123
NASA Astrophysics Data System (ADS)
Chen, Zhenhua; Chen, Xun; Wu, Wei
2013-04-01
In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.
Matrix Elements for Hylleraas CI
NASA Astrophysics Data System (ADS)
Harris, Frank E.
The limitation to at most a single interelectron distance in individual configurations of a Hylleraas-type multiconfiguration wave function restricts significantly the types of integrals occurring in matrix elements for energy calculations, but even then if the formulation is not handled efficiently the angular parts of these integrals escalate to create expressions of great complexity. This presentation reviews ways in which the angular-momentum calculus can be employed to systematize and simplify the matrix element formulas, particularly those for the kinetic-energy matrix elements.
Relativistic Dipole Matrix Element Zeros
NASA Astrophysics Data System (ADS)
Lajohn, L. A.; Pratt, R. H.
2002-05-01
There is a special class of relativistic high energy dipole matrix element zeros (RZ), whose positions with respect to photon energy ω , only depend on the bound state l quantum number according to ω^0=mc^2/(l_b+1) (independent of primary quantum number n, nuclear charge Z, central potential V and dipole retardation). These RZ only occur in (n,l_b,j_b)arrow (ɛ , l_b+1,j_b) transitions such as ns_1/2arrow ɛ p_1/2; np_3/2arrow ɛ d_3/2: nd_5/2arrow ɛ f_5/2 etc. The nonrelativistic limit of these matrix elements can be established explicitly in the Coulomb case. Within the general matrix element formalism (such as that in [1]); when |κ | is substituted for γ in analytic expressions for matrix elements, the zeros remain, but ω^0 now becomes dependent on n and Z. When the reduction to nonrelativistic form is completed by application of the low energy approximation ω mc^2 mc^2, the zeros disappear. This nonzero behavior was noted in nonrelativistic dipole Coulomb matrix elements by Fano and Cooper [2] and later proven by Oh and Pratt[3]. (J. H. Scofield, Phys. Rev. A 40), 3054 (1989 (U. Fano and J. W. Cooper, Rev. Mod. Phys. 40), 441 (1968). (D. Oh and R. H. Pratt, Phys. Rev. A 34), 2486 (1986); 37, 1524 (1988); 45, 1583 (1992).
NASA Astrophysics Data System (ADS)
Yao, J. M.; Song, L. S.; Hagino, K.; Ring, P.; Meng, J.
2015-02-01
We report a systematic study of nuclear matrix elements (NMEs) in neutrinoless double-β decays with a state-of-the-art beyond-mean-field covariant density functional theory. The dynamic effects of particle-number and angular-momentum conservations as well as quadrupole shape fluctuations are taken into account with projections and generator coordinate method for both initial and final nuclei. The full relativistic transition operator is adopted to calculate the NMEs. The present systematic studies show that in most of the cases there is a much better agreement with the previous nonrelativistic calculation based on the Gogny force than in the case of the nucleus 150Nd found by Song et al. [Phys. Rev. C 90, 054309 (2014), 10.1103/PhysRevC.90.054309]. In particular, we find that the total NMEs can be well approximated by the pure axial-vector coupling term with a considerable reduction of the computational effort.
NASA Astrophysics Data System (ADS)
Aitala, E. M.; Amato, S.; Anjos, J. C.; Appel, J. A.; Ashery, D.; Banerjee, S.; Bediaga, I.; Blaylock, G.; Bracker, S. B.; Burchat, P. R.; Burnstein, R. A.; Carter, T.; Carvalho, H. S.; Copty, N. K.; Cremaldi, L. M.; Darling, C.; Denisenko, K.; Devmal, S.; Fernandez, A.; Fox, G. F.; Gagnon, P.; Gobel, C.; Gounder, K.; Halling, A. M.; Herrera, G.; Hurvits, G.; James, C.; Kasper, P. A.; Kwan, S.; Langs, D. C.; Leslie, J.; Lundberg, B.; Magnin, J.; Massafferri, A.; MayTal-Beck, S.; Meadows, B.; de Mello Neto, J. R. T.; Mihalcea, D.; Milburn, R. H.; de Miranda, J. M.; Napier, A.; Nguyen, A.; d'Oliveira, A. B.; O'Shaughnessy, K.; Peng, K. C.; Perera, L. P.; Purohit, M. V.; Quinn, B.; Radeztsky, S.; Rafatian, A.; Reay, N. W.; Reidy, J. J.; dos Reis, A. C.; Rubin, H. A.; Sanders, D. A.; Santha, A. K. S.; Santoro, A. F. S.; Schwartz, A. J.; Sheaff, M.; Sidwell, R. A.; Slaughter, A. J.; Sokoloff, M. D.; Solano Salinas, C. J.; Stanton, N. R.; Stefanski, R. J.; Stenson, K.; Summers, D. J.; Takach, S.; Thorne, K.; Tripathi, A. K.; Watanabe, S.; Weiss-Babai, R.; Wiener, J.; Witchey, N.; Wolin, E.; Yang, S. M.; Yi, D.; Yoshida, S.; Zaliznyak, R.; Zhang, C.; Fermilab E791 Collaboration
2002-07-01
We report differential cross sections for the production of D ∗±(2010) produced in 500 GeV/ cπ--nucleon interactions from experiment E791 at Fermilab, as functions of Feynman- x ( xF) and transverse momentum squared ( pT2). We also report the D ∗± charge asymmetry and spin-density matrix elements as functions of these variables. Investigation of the spin-density matrix elements shows no evidence of polarization. The average values of the spin alignment are < η>=0.01±0.02 and -0.01±0.02 for leading and non-leading particles, respectively.
Dey, B.; Meyer, C. A.; Bellis, M.; Williams, M.; Adhikari, K. P.; Adikaram, D.; Aghasyan, M.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; Ball, J.; Baltzell, N. A.; Battaglieri, M.; Bedlinskiy, I.; Biselli, A. S.; Bono, J.; Boiarinov, S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Colaneri, L.; Cole, P. L.; Contalbrigo, M.; Cortes, O.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Doughty, D.; Dugger, M.; Dupre, R.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Fedotov, G.; Fegan, S.; Fleming, J. A.; Garçon, M.; Gevorgyan, N.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Glazier, D. I.; Goetz, J. T.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Hafidi, K.; Hanretty, C.; Harrison, N.; Hattawy, M.; Hicks, K.; Ho, D.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Koirala, S.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Lenisa, P.; Livingston, K.; Lu, H.; MacGregor, I. J.D.; Markov, N.; Mayer, M.; McCracken, M. E.; McKinnon, B.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Moriya, K.; Moutarde, H.; Munevar, E.; Munoz Camacho, C.; Nadel-Turonski, P.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Peng, P.; Phillips, J. J.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Puckett, A. J. R.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rizzo, A.; Rossi, P.; Roy, P.; Sabatié, F.; Saini, M. S.; Schott, D.; Schumacher, R. A.; Seder, E.; Senderovich, I.; Sharabian, Y. G.; Simonyan, A.; Smith, E. S.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Sytnik, V.; Taiuti, M.; Tang, W.; Tkachenko, S.; Ungaro, M.; Vernarsky, B.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Watts, D. P.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.
2014-05-27
High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γ p → Φp have been made using the CLAS detector at Jefferson Lab. We cover center-of-mass energies (√s) from 1.97 to 2.84 GeV, with an extensive coverage in the Φ production angle. The high statistics of the data sample made it necessary to carefully account for the interplay between the Φ natural lineshape and effects of the detector resolution, that are found to be comparable in magnitude. We study both the charged- (Φ → K⁺K⁻) and neutral- (Φ → K^{0}_{S}K^{0}_{L}) KK̄ decay modes of the Φ. Further, for the charged mode, we differentiate between the cases where the final K⁻ track is directly detected or its momentum reconstructed as the total missing momentum in the event. The two charged-mode topologies and the neutral-mode have different resolutions and are calibrated against each other. Extensive usage is made of kinematic fitting to improve the reconstructed Φ mass resolution. Our final results are reported in 10- and mostly 30-MeV-wide √s bins for the charged- and the neutral-mode, respectively. Possible effects from K⁺Λ* channels with pKK̄ final-states are discussed. These present results constitute the most precise and extensive Φ photoproduction measurements to date and in conjunction with the ω photoproduction results recently published by CLAS, will greatly improve our understanding of low energy vector meson photoproduction.
Dey, B.; Meyer, C. A.; Bellis, M.; Williams, M.; Adhikari, K. P.; Adikaram, D.; Aghasyan, M.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; et al
2014-05-27
High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γ p → Φp have been made using the CLAS detector at Jefferson Lab. We cover center-of-mass energies (√s) from 1.97 to 2.84 GeV, with an extensive coverage in the Φ production angle. The high statistics of the data sample made it necessary to carefully account for the interplay between the Φ natural lineshape and effects of the detector resolution, that are found to be comparable in magnitude. We study both the charged- (Φ → K⁺K⁻) and neutral- (Φ → K0SK0L) KK̄ decay modes of themore » Φ. Further, for the charged mode, we differentiate between the cases where the final K⁻ track is directly detected or its momentum reconstructed as the total missing momentum in the event. The two charged-mode topologies and the neutral-mode have different resolutions and are calibrated against each other. Extensive usage is made of kinematic fitting to improve the reconstructed Φ mass resolution. Our final results are reported in 10- and mostly 30-MeV-wide √s bins for the charged- and the neutral-mode, respectively. Possible effects from K⁺Λ* channels with pKK̄ final-states are discussed. These present results constitute the most precise and extensive Φ photoproduction measurements to date and in conjunction with the ω photoproduction results recently published by CLAS, will greatly improve our understanding of low energy vector meson photoproduction.« less
Weak matrix elements for CP violation.
Lee, W.; Gupta, R.; Christ, N.; Fleming, G. T.; Kilcup, G.; Liu, G.; Mawhinney, R.; Sharpe, S.; Wu, L.; Bhattacharya, T.
2001-01-01
We present preliminary results of matrix elements of four fermion operators relevant to the determination of e and E ' / E using staggered fermions. To calculate the matrix elements relevant to CP violation in Kaon decays it is important to use a lattice formulation which preserves (some) chiral symmetry.
Adiabatic approximation for the density matrix
NASA Astrophysics Data System (ADS)
Band, Yehuda B.
1992-05-01
An adiabatic approximation for the Liouville density-matrix equation which includes decay terms is developed. The adiabatic approximation employs the eigenvectors of the non-normal Liouville operator. The approximation is valid when there exists a complete set of eigenvectors of the non-normal Liouville operator (i.e., the eigenvectors span the density-matrix space), the time rate of change of the Liouville operator is small, and an auxiliary matrix is nonsingular. Numerical examples are presented involving efficient population transfer in a molecule by stimulated Raman scattering, with the intermediate level of the molecule decaying on a time scale that is fast compared with the pulse durations of the pump and Stokes fields. The adiabatic density-matrix approximation can be simply used to determine the density matrix for atomic or molecular systems interacting with cw electromagnetic fields when spontaneous emission or other decay mechanisms prevail.
Graphical evaluation of relativistic matrix elements
NASA Technical Reports Server (NTRS)
Huang, K. N.
1978-01-01
A graphical representation of angular momentum was used to evaluate relativistic matrix elements between antisymmetrized states of many particle configurations having any number of open shells. The antisymmetrized matrix element was expanded as a sum of semisymmetrized matrix elements. The diagram representing a semisymmetrized matrix element was composed of four diagram blocks; the bra block, the ket block, the spectator block, and the interaction block. The first three blocks indicate the couplings of the two interacting configurations while the last depends on the interaction and is the replaceable component. Interaction blocks for relativistic operators and commonly used potentials were summarized in ready to use forms. A simple step by step procedure was prescribed generally for calculating antisymmetrized matrix elements of one and two particle operators.
Renwick, S.P.; Martell, E.C.; Weaver, W.D.; Risley, J.S. )
1993-10-01
Diagonal and real off-diagonal coherence elements of the density matrix for H([ital n]=3) atoms produced in 20--100-keV electron-capture collisions of protons with Ar atoms are experimentally determined. Balmer-[alpha] light from the decay of H atoms from the ([ital n]=3) state to the ([ital n]=2) state is observed. The intensity and polarization of the light as a function of an axially symmetric electric field in the collision region are fitted to a numerical model of the H atom in an electric field in order to extract density-matrix elements. A new polarimeter, using a photoelastic modulator in conjunction with photon-counting techniques, is used in the experiment, and its efficacy is analyzed and compared to that of a rotating quarter-wave plate polarimeter previously used in similar experiments. The diagonal elements of the density matrix yield relative capture cross sections for the H(3[ital l]) angular-momentum substates, while the coherence terms are used to determine the dipole moment of the atoms produced. Results are compared to those for protons colliding with a He target and the differences are discussed.
Measurement of the Density Matrix of a Longitudinally Modulated Atomic Beam
NASA Astrophysics Data System (ADS)
Rubenstein, Richard A.; Kokorowski, David A.; Dhirani, Al-Amin; Roberts, Tony D.; Gupta, Subhadeep; Lehner, Jana; Smith, Winthrop W.; Smith, Edward T.; Bernstein, Herbert J.; Pritchard, David E.
1999-09-01
We present the first measurement of the longitudinal density matrix of a matter-wave beam. Using a unique interferometric scheme, both the amplitude and phase of off-diagonal density matrix elements were determined directly, without the use of traditional tomographic techniques. The measured density matrix of a doubly amplitude modulated atomic sodium beam compares well with theoretical predictions.
Interaction picture density matrix quantum Monte Carlo
Malone, Fionn D. Lee, D. K. K.; Foulkes, W. M. C.; Blunt, N. S.; Shepherd, James J.; Spencer, J. S.
2015-07-28
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible.
Rolling Element Bearing Stiffness Matrix Determination (Presentation)
Guo, Y.; Parker, R.
2014-01-01
Current theoretical bearing models differ in their stiffness estimates because of different model assumptions. In this study, a finite element/contact mechanics model is developed for rolling element bearings with the focus of obtaining accurate bearing stiffness for a wide range of bearing types and parameters. A combined surface integral and finite element method is used to solve for the contact mechanics between the rolling elements and races. This model captures the time-dependent characteristics of the bearing contact due to the orbital motion of the rolling elements. A numerical method is developed to determine the full bearing stiffness matrix corresponding to two radial, one axial, and two angular coordinates; the rotation about the shaft axis is free by design. This proposed stiffness determination method is validated against experiments in the literature and compared to existing analytical models and widely used advanced computational methods. The fully-populated stiffness matrix demonstrates the coupling between bearing radial, axial, and tilting bearing deflections.
On solving for the density matrix
NASA Astrophysics Data System (ADS)
Cummings, F. W.
1985-11-01
A “generating matrix” formalism is presented which is useful in the solution of a class of time-dependent quantum density matrix problems. Three examples of its use are sketched, giving a unified approach to the solution of the problem of the spontaneous emission of electromagnetic radiation from a single atom in various environments.
Chen, Zhenhua; Chen, Xun; Wu, Wei
2013-04-28
In this paper, by applying the reduced density matrix (RDM) approach for nonorthogonal orbitals developed in the first paper of this series, efficient algorithms for matrix elements between VB structures and energy gradients in valence bond self-consistent field (VBSCF) method were presented. Both algorithms scale only as nm(4) for integral transformation and d(2)n(β)(2) for VB matrix elements and 3-RDM evaluation, while the computational costs of other procedures are negligible, where n, m, d, and n(β )are the numbers of variable occupied active orbitals, basis functions, determinants, and active β electrons, respectively. Using tensor properties of the energy gradients with respect to the orbital coefficients presented in the first paper of this series, a partial orthogonal auxiliary orbital set was introduced to reduce the computational cost of VBSCF calculation in which orbitals are flexibly defined. Test calculations on the Diels-Alder reaction of butadiene and ethylene have shown that the novel algorithm is very efficient for VBSCF calculations. PMID:23635124
Seifert, N.; Gibson, N.D.; Risley, J.S.
1995-11-01
In continuation of our previous work, charge transfer processes occurring in protons on rare-gas-atom collisions have been investigated. Diagonal and real off-diagonal coherence elements of the density matrix for H({ital n}=3) atoms produced in 20--100-keV electron-capture collisions with Kr atoms are experimentally determined by analyzing the Balmer-{alpha} light from the decay of H atoms from the ({ital n}=3) state to the ({ital n}=2) state. The intensity and polarization of the emitted light are measured as functions of an axially symmetric electric field in the collision region. These data are fitted to a numerical model of the H atom in an electric field in order to extract density-matrix elements. The results are compared to previous studies of H{sup +} on He and Ar. The collisionally produced dipole moment of the H({ital n}=3) atom decreases for increasing atomic number of the rare-gas target atoms, which indicates that the final phase of the collision process is not essential for the formation of the dipole moment. This physical picture is further supported by our alignment data. Absolute cross sections for charge transfer to the 3{ital s}, 3{ital p}, and 3{ital d} levels are presented as well.
Interaction picture density matrix quantum Monte Carlo.
Malone, Fionn D; Blunt, N S; Shepherd, James J; Lee, D K K; Spencer, J S; Foulkes, W M C
2015-07-28
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible. PMID:26233116
Measuring Entanglement Spectrum via Density Matrix Exponentiation
NASA Astrophysics Data System (ADS)
Zhu, Guanyu; Seif, Alireza; Pichler, Hannes; Zoller, Peter; Hafezi, Mohammad
Entanglement spectrum (ES), the eigenvalues of the reduced density matrix of a subsystem, serves as a powerful theoretical tool to study many-body systems. For example, the gap and degeneracies of the entanglement spectrum have been used to identify various topological phases. However, the usefulness of such a concept in real experiments has been debated, since it is believed that obtaining the ES requires full state tomography, at a cost which exponentially grows with the systems size. Inspired by a recent density matrix exponentiation technique, we propose a scheme to measure ES by evolving the system with a Hamiltonian that is the subsystem's own reduced density matrix. Such a time evolution can be induced by an ancilla photon that is coupled to multiple qubits at the same time. The phase associated with the time evolution can be detected and converted into ES through either a digital or an analogue scheme. The digital scheme involves a modified quantum phase estimation algorithm based on random time evolution, while the analogue scheme is in the spirit of Ramsey interferometry. Both schemes are not limited by the size of the system, and are especially sensitive to the gap and degeneracies. We also discuss the implementation in cavity/circuit-QED and ion trap systems.
Fermi matrix element with isospin breaking
NASA Astrophysics Data System (ADS)
Guichon, P. A. M.; Thomas, A. W.; Saito, K.
2011-02-01
Prompted by the level of accuracy now being achieved in tests of the unitarity of the CKM matrix, we consider the possible modification of the Fermi matrix element for the β-decay of a neutron, including possible in-medium and isospin violating corrections. While the nuclear modifications lead to very small corrections once the Behrends-Sirlin-Ademollo-Gatto theorem is respected, the effect of the u-d mass difference on the conclusion concerning Vud is no longer insignificant. Indeed, we suggest that the correction to the value of |+|+| is at the level of 10.
NLO matrix elements and truncated showers
NASA Astrophysics Data System (ADS)
Höche, Stefan; Krauss, Frank; Schönherr, Marek; Siegert, Frank
2011-08-01
In this publication, an algorithm is presented that combines the ME+PS approach to merge sequences of tree-level matrix elements into inclusive event samples [1] with the P owheg method, which combines exact next-to-leading order matrix element results with the parton shower [2, 3]. It was developed in parallel to the ME nloPS technique discussed in [4] and has been implemented in the event generator S herpa [5, 6]. The benefits of this approach are exemplified by some first predictions for a number of processes, namely the production of jets in e + e --annihilation, in deep-inelastic ep scattering, in association with single W, Z or Higgs bosons, and with vector boson pairs at hadron colliders.
Proton decay matrix elements from lattice QCD
Aoki, Yasumichi; Shintani, Eigo; Collaboration: RBC Collaboration; UKQCD Collaboration
2012-07-27
We report on the calculation of the matrix elements of nucleon to pseudoscalar decay through a three quark operator, a part of the low-energy, four-fermion, baryon-number-violating operator originating from grand unified theories. The direct calculation of the form factors using domain-wall fermions on the lattice, incorporating the u, d and s sea-quarks effects yields the results with all the relevant systematic uncertainties controlled for the first time.
Transition matrices and orbitals from reduced density matrix theory
Etienne, Thibaud
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Measuring Sparticles with the Matrix Element
Alwall, Johan; Freitas, Ayres; Mattelaer, Olivier; /INFN, Rome3 /Rome III U. /Louvain U.
2012-04-10
We apply the Matrix Element Method (MEM) to mass determination of squark pair production with direct decay to quarks and LSP at the LHC, showing that simultaneous mass determination of squarks and LSP is possible. We furthermore propose methods for inclusion of QCD radiation effects in the MEM. The goal of the LHC at CERN, scheduled to start this year, is to discover new physics through deviations from the Standard Model (SM) predictions. After discovery of deviations from the SM, the next step will be classification of the new physics. An important first goal in this process will be establishing a mass spectrum of the new particles. One of the most challenging scenarios is pair-production of new particles which decay to invisible massive particles, giving missing energy signals. Many methods have been proposed for mass determination in such scenarios (for a recent list of references, see e.g. [1]). In this proceeding, we report the first steps in applying the Matrix Element Method (MEM) in the context of supersymmetric scenarios giving missing energy signals. After a quick review of the MEM, we will focus on squark pair production, a process where other mass determination techniques have difficulties to simultaneously determine the LSP and squark masses. Finally, we will introduce methods to extend the range of validity of the MEM, by taking into account initial state radiation (ISR) in the method.
Effective potential in density matrix functional theory.
Nagy, A; Amovilli, C
2004-10-01
In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established. PMID:15473719
Polarizable Embedding Density Matrix Renormalization Group.
Hedegård, Erik D; Reiher, Markus
2016-09-13
The polarizable embedding (PE) approach is a flexible embedding model where a preselected region out of a larger system is described quantum mechanically, while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we present the coupling of the PE approach with the density matrix renormalization group (DMRG). This PE-DMRG method is particularly suitable for embedded subsystems that feature a dense manifold of frontier orbitals which requires large active spaces. Recovering such static electron-correlation effects in multiconfigurational electronic structure problems, while accounting for both electrostatics and polarization of a surrounding environment, allows us to describe strongly correlated electronic structures in complex molecular environments. We investigate various embedding potentials for the well-studied first excited state of water with active spaces that correspond to a full configuration-interaction treatment. Moreover, we study the environment effect on the first excited state of a retinylidene Schiff base within a channelrhodopsin protein. For this system, we also investigate the effect of dynamical correlation included through short-range density functional theory. PMID:27537835
Diagonal multisoliton matrix elements in finite volume
NASA Astrophysics Data System (ADS)
Pálmai, T.; Takács, G.
2013-02-01
We consider diagonal matrix elements of local operators between multisoliton states in finite volume in the sine-Gordon model and formulate a conjecture regarding their finite size dependence which is valid up to corrections exponential in the volume. This conjecture extends the results of Pozsgay and Takács which were only valid for diagonal scattering. In order to test the conjecture, we implement a numerical renormalization group improved truncated conformal space approach. The numerical comparisons confirm the conjecture, which is expected to be valid for general integrable field theories. The conjectured formula can be used to evaluate finite temperature one-point and two-point functions using recently developed methods.
NASA Astrophysics Data System (ADS)
Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R.
2016-07-01
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.
Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R
2016-07-01
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms. PMID:27394094
The origin of linear scaling Fock matrix calculation with density prescreening
Mitin, Alexander V.
2015-12-31
A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.
NASA Astrophysics Data System (ADS)
Li, L.; Wang, K.; Li, H.; Eibert, T. F.
2014-11-01
A hybrid higher-order finite element boundary integral (FE-BI) technique is discussed where the higher-order FE matrix elements are computed by a fully analytical procedure and where the gobal matrix assembly is organized by a self-identifying procedure of the local to global transformation. This assembly procedure applys to both, the FE part as well as the BI part of the algorithm. The geometry is meshed into three-dimensional tetrahedra as finite elements and nearly orthogonal hierarchical basis functions are employed. The boundary conditions are implemented in a strong sense such that the boundary values of the volume basis functions are directly utilized within the BI, either for the tangential electric and magnetic fields or for the asssociated equivalent surface current densities by applying a cross product with the unit surface normals. The self-identified method for the global matrix assembly automatically discerns the global order of the basis functions for generating the matrix elements. Higher order basis functions do need more unknowns for each single FE, however, fewer FEs are needed to achieve the same satisfiable accuracy. This improvement provides a lot more flexibility for meshing and allows the mesh size to raise up to λ/3. The performance of the implemented system is evaluated in terms of computation time, accuracy and memory occupation, where excellent results with respect to precision and computation times of large scale simulations are found.
Importance of Matrix Elements in the ARPES Spectra of BISCO
NASA Astrophysics Data System (ADS)
Bansil, A.; Lindroos, M.
2000-03-01
We have carried out extensive first-principles angle-resolved photointensity (ARPES) simulations in Bi2212 wherein the photoemission process is modelled realistically by taking into account the full crystal wavefunctions of the initial and final states in the presence of the surface.(A. Bansil and M. Lindroos, Phys. Rev. Letters (Dec 13, 1999)) The spectral weight of the ARPES feature associated with the CuO2 plane bands is found to undergo large and systematic variations with k_allel as well as the energy and polarization of the incident photons. These theoretical predictions are in good accord with the corresponding measurements, indicating that the remarkable observed changes in the spectral weights in Bi2212 are essentially a matrix element effect and that the importance of matrix elements should be kept in mind in analyzing the ARPES spectra in the high-Tc's. Another notable implication of this work is that the integral (over energy) of the ARPES intensity does not yield the momentum density of the electron gas. We will also discuss some of our simulations aimed at gaining insight into the connectivity of the Fermi surface in Bi2212 around the M-point, the effects of modulations, and related issues. Work supported in part by the U.S.D.O.E.
Precision measurement of transition matrix elements via light shift cancellation.
Herold, C D; Vaidya, V D; Li, X; Rolston, S L; Porto, J V; Safronova, M S
2012-12-14
We present a method for accurate determination of atomic transition matrix elements at the 10(-3) level. Measurements of the ac Stark (light) shift around "magic-zero" wavelengths, where the light shift vanishes, provide precise constraints on the matrix elements. We make the first measurement of the 5s - 6p matrix elements in rubidium by measuring the light shift around the 421 and 423 nm zeros through diffraction of a condensate off a sequence of standing wave pulses. In conjunction with existing theoretical and experimental data, we find 0.3235(9)ea(0) and 0.5230(8)ea(0) for the 5s - 6p(1/2) and 5s - 6p(3/2) elements, respectively, an order of magnitude more accurate than the best theoretical values. This technique can provide needed, accurate matrix elements for many atoms, including those used in atomic clocks, tests of fundamental symmetries, and quantum information. PMID:23368314
Excited State Effects in Nucleon Matrix Element Calculations
Constantia Alexandrou, Martha Constantinou, Simon Dinter, Vincent Drach, Karl Jansen, Theodoros Leontiou, Dru B Renner
2011-12-01
We perform a high-statistics precision calculation of nucleon matrix elements using an open sink method allowing us to explore a wide range of sink-source time separations. In this way the influence of excited states of nucleon matrix elements can be studied. As particular examples we present results for the nucleon axial charge g{sub A} and for the first moment of the isovector unpolarized parton distribution x{sub u-d}. In addition, we report on preliminary results using the generalized eigenvalue method for nucleon matrix elements. All calculations are performed using N{sub f} = 2+1+1 maximally twisted mass Wilson fermions.
Analytical expressions for vibrational matrix elements of Morse oscillators
Zuniga, J.; Hidalgo, A.; Frances, J.M.; Requena, A.; Lopez Pineiro, A.; Olivares del Valle, F.J.
1988-10-15
Several exact recursion relations connecting different Morse oscillator matrix elements associated with the operators q/sup ..cap alpha../e/sup -//sup ..beta..//sup aq/ and q/sup ..cap alpha../e/sup -//sup ..beta..//sup aq/(d/dr) are derived. Matrix elements of the other useful operators may then be obtained easily. In particular, analytical expressions for (y/sup k/d/dr) and (y/sup k/d/dr+(d/dr)y/sup k/), matrix elements of interest in the study of the internuclear motion in polyatomic molecules, are obtained.
Information Theory Density Matrix for a Simple Quantum System.
ERIC Educational Resources Information Center
Titus, William J.
1979-01-01
Derives the density matrix that best describes, according to information theory, a one-dimensional single particle quantum system when the only information available is the values for the linear and quadratic position-momentum moments. (Author/GA)
Density matrix embedding theory for interacting electron-phonon systems
NASA Astrophysics Data System (ADS)
Sandhoefer, Barbara; Chan, Garnet Kin-Lic
2016-08-01
We describe the extension of the density matrix embedding theory framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.
Experimental determination of the density matrix describing collisionally produced H(n = 3) atoms
Havener, C.C.; Rouze, N.; Westerveld, W.B.; Risley, A.J.S.
1986-01-01
An experimental technique and analysis procedure is described for determining the axially symmetric density matrix for collisionally produced H(n = 3) atoms by measuring the Stokes parameters which characterize the emitted Balmer- radiation as a function of axial and transverse electric fields applied in the collision cell. The electric fields induce strong characteristic variations in the Stokes parameters. The 14 independent elements of the density matrix are determined by fitting the observed Stokes parameters with signals calculated from a theoretical analysis of the experiment. The physical interpretation of the density matrix is presented in terms of graphs of the electron probability distribution and the electron current distribution. Examples of the determination of the density matrix are given for 40-, 60-, and 80-keV H +He electron-transfer collisions.
Communication: Generalized canonical purification for density matrix minimization.
Truflandier, Lionel A; Dianzinga, Rivo M; Bowler, David R
2016-03-01
A Lagrangian formulation for the constrained search for the N-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of the canonical purification is derived for which no a posteriori adjustment on the trace of the density matrix is needed. The relationship with comparable methods is discussed, showing their possible generalization through the hole-particle duality. The appealing simplicity of this self-consistent recursion relation along with its low computational complexity could prove useful as an alternative to diagonalization in solving dense and sparse matrix eigenvalue problems. PMID:26957150
Communication: Generalized canonical purification for density matrix minimization
NASA Astrophysics Data System (ADS)
Truflandier, Lionel A.; Dianzinga, Rivo M.; Bowler, David R.
2016-03-01
A Lagrangian formulation for the constrained search for the N-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of the canonical purification is derived for which no a posteriori adjustment on the trace of the density matrix is needed. The relationship with comparable methods is discussed, showing their possible generalization through the hole-particle duality. The appealing simplicity of this self-consistent recursion relation along with its low computational complexity could prove useful as an alternative to diagonalization in solving dense and sparse matrix eigenvalue problems.
Analytic formula for quadrupole-quadrupole matrix elements
NASA Astrophysics Data System (ADS)
Rosensteel, G.
1990-12-01
An analytic formula is reported for general matrix elements of the microscopic quadrupole-quadrupole operator in the U(3)-boson approximation. The complete infinite-dimensional basis of A-fermion wave functions is compatible with the harmonic-oscillator shell model and consists of np-nh configurations, with spurious center-of-mass excitations removed, which are symmetry adapted to the Elliott U(3) and symplectic Sp(3,R) models. The formula expresses the general Q2.Q2 matrix element with respect to this complete orthonormal basis as a Racah SU(3) U coefficient times a closed-shell matrix element. An oscillator closed-shell matrix element of Q2.Q2 is a square root of a rational function of the integer quantum numbers of the U(3) basis.
[Hematopoietic microenvironment: cellular and extracellular matrix elements].
Minguell, J J; Fernández, M; Tetas, M; Martínez, J; Bruzzone, M; Rodríguez, J P
1988-06-01
In bone marrow, cellular stroma together with extracellular matrix (EM) provide an adequate microenvironment for the proliferation and differentiation of hemopoietic progenitor cells. In this article we describe studies on the cell characteristics of a main stromal phenotype, a fibroblast-like cell and its ability to produce in vitro EM components. Comparative studies were performed in fibroblast cultures derived from normal and acute lymphoblastic leukemic (ALL) bone marrow. The grow characteristics of fibroblasts from ALL marrow as well as its capacity to synthetize collagen, fibronectin and GAGs are impaired when compared to fibroblast from normal marrow. Thus, in ALL the impaired production of EM biomolecules by a transient damaged population of stromal cells, may contribute to the development of a defective microenvironment for hemopoiesis. PMID:3154858
The ab-initio density matrix renormalization group in practice
Olivares-Amaya, Roberto; Hu, Weifeng; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic; Nakatani, Naoki
2015-01-21
The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.
Neutrinoless double-β decay and nuclear transition matrix elements
Rath, P. K.
2015-10-28
Within mechanisms involving the light Majorana neutrinos, squark-neutrino, Majorons, sterile neutrinos and heavy Majorana neutrino, nuclear transition matrix elements for the neutrinoless (β{sup −}β{sup −}){sub 0ν} decay of {sup 96}Zr, {sup 100}Mo, {sup 128,130}Te and {sup 150}Nd nuclei are calculated by employing the PHFB approach. Effects due to finite size of nucleons, higher order currents, short range correlations, and deformations of parent as well as daughter nuclei on the calculated matrix elements are estimated. Uncertainties in nuclear transition matrix elements within long-ranged mechanisms but for double Majoron accompanied (β{sup −}β{sup −}ϕϕ){sub 0ν} decay modes are 9%–15%. In the case of short ranged heavy Majorona neutrino exchange mechanism, the maximum uncertainty is about 35%. The maximum systematic error within the mechanism involving the exchange of light Majorana neutrino is about 46%.
Acceleration of matrix element computations for precision measurements
Brandt, Oleg; Gutierrez, Gaston; Wang, M. H.L.S.; Ye, Zhenyu
2014-11-25
The matrix element technique provides a superior statistical sensitivity for precision measurements of important parameters at hadron colliders, such as the mass of the top quark or the cross-section for the production of Higgs bosons. The main practical limitation of the technique is its high computational demand. Using the example of the top quark mass, we present two approaches to reduce the computation time of the technique by a factor of 90. First, we utilize low-discrepancy sequences for numerical Monte Carlo integration in conjunction with a dedicated estimator of numerical uncertainty, a novelty in the context of the matrix element technique. We then utilize a new approach that factorizes the overall jet energy scale from the matrix element computation, a novelty in the context of top quark mass measurements. The utilization of low-discrepancy sequences is of particular general interest, as it is universally applicable to Monte Carlo integration, and independent of the computing environment.
Neutrinoless double-β decay and nuclear transition matrix elements
NASA Astrophysics Data System (ADS)
Rath, P. K.
2015-10-01
Within mechanisms involving the light Majorana neutrinos, squark-neutrino, Majorons, sterile neutrinos and heavy Majorana neutrino, nuclear transition matrix elements for the neutrinoless (β-β-)0ν decay of 96Zr, 100Mo, 128,130Te and 150Nd nuclei are calculated by employing the PHFB approach. Effects due to finite size of nucleons, higher order currents, short range correlations, and deformations of parent as well as daughter nuclei on the calculated matrix elements are estimated. Uncertainties in nuclear transition matrix elements within long-ranged mechanisms but for double Majoron accompanied (β-β-ϕϕ)0ν decay modes are 9%-15%. In the case of short ranged heavy Majorona neutrino exchange mechanism, the maximum uncertainty is about 35%. The maximum systematic error within the mechanism involving the exchange of light Majorana neutrino is about 46%.
A top quark mass measurement using a matrix element method
Linacre, Jacob Thomas
2009-01-01
A measurement of the mass of the top quark is presented, using top-antitop pair (t$\\bar{t}$) candidate events for the lepton+jets decay channel. The measurement makes use of Tevatron p$\\bar{p}$ collision data at centre-of-mass energy √s = 1.96 TeV, collected at the CDF detector. The top quark mass is measured by employing an unbinned maximum likelihood method where the event probability density functions are calculated using signal (t$\\bar{t}$) and background (W+jets) matrix elements, as well as a set of parameterised jet-to-parton mapping functions. The likelihood function is maximised with respect to the top quark mass, the fraction of signal events, and a correction to the jet energy scale (JES) of the calorimeter jets. The simultaneous measurement of the JES correction (Δ_{JES}) provides an in situ jet energy calibration based on the known mass of the hadronically decaying W boson. Using 578 lepton+jets candidate events corresponding to 3.2 fb ^{-1} of integrated luminosity, the top quark mass is measured to be m_{t} = 172.4± 1.4 (stat+Δ_{JES}) ±1.3 (syst) GeV=c^{2}, one of the most precise single measurements to date.
NASA Astrophysics Data System (ADS)
Kumar, Deepak; Roy, Rene; Kweon, Jin-Hwe; Choi, Jin-ho
2015-10-01
Sub-laminate damage in the form of matrix cracking and delamination was simulated by using interface cohesive elements in the finite element (FE) software ABAQUS. Interface cohesive elements were inserted parallel to the fiber orientation in the transverse ply with equal spacing (matrix cracking) and between the interfaces (delamination). Matrix cracking initiation in the cohesive elements was based on stress traction separation laws and propagated under mixed-mode loading. We expanded the work of Shi et al. (Appl. Compos. Mater. 21, 57-70 2014) to include delamination and simulated additional [45/-45/0/90]s and [02/90n]s {n = 1,2,3} CFRP laminates and a [0/903]s GFRP laminate. Delamination damage was quantified numerically in terms of damage dissipative energy. We observed that transverse matrix cracks can propagate to the ply interface and initiate delamination. We also observed for [0/90n/0] laminates that as the number of 90° ply increases past n = 2, the crack density decreases. The predicted crack density evolution compared well with experimental results and the equivalent constraint model (ECM) theory. Empirical relationships were established between crack density and applied stress by linear curve fitting. The reduction of laminate elastic modulus due to cracking was also computed numerically and it is in accordance with reported experimental measurements.
NASA Astrophysics Data System (ADS)
Kumar, Deepak; Roy, Rene; Kweon, Jin-Hwe; Choi, Jin-ho
2016-06-01
Sub-laminate damage in the form of matrix cracking and delamination was simulated by using interface cohesive elements in the finite element (FE) software ABAQUS. Interface cohesive elements were inserted parallel to the fiber orientation in the transverse ply with equal spacing (matrix cracking) and between the interfaces (delamination). Matrix cracking initiation in the cohesive elements was based on stress traction separation laws and propagated under mixed-mode loading. We expanded the work of Shi et al. (Appl. Compos. Mater. 21, 57-70 2014) to include delamination and simulated additional [45/-45/0/90]s and [02/90n]s { n = 1,2,3} CFRP laminates and a [0/903]s GFRP laminate. Delamination damage was quantified numerically in terms of damage dissipative energy. We observed that transverse matrix cracks can propagate to the ply interface and initiate delamination. We also observed for [0/90n/0] laminates that as the number of 90° ply increases past n = 2, the crack density decreases. The predicted crack density evolution compared well with experimental results and the equivalent constraint model (ECM) theory. Empirical relationships were established between crack density and applied stress by linear curve fitting. The reduction of laminate elastic modulus due to cracking was also computed numerically and it is in accordance with reported experimental measurements.
Distributions of off-diagonal scattering matrix elements: Exact results
Nock, A. Kumar, S. Sommers, H.-J. Guhr, T.
2014-03-15
Scattering is a ubiquitous phenomenon which is observed in a variety of physical systems which span a wide range of length scales. The scattering matrix is the key quantity which provides a complete description of the scattering process. The universal features of scattering in chaotic systems is most generally modeled by the Heidelberg approach which introduces stochasticity to the scattering matrix at the level of the Hamiltonian describing the scattering center. The statistics of the scattering matrix is obtained by averaging over the ensemble of random Hamiltonians of appropriate symmetry. We derive exact results for the distributions of the real and imaginary parts of the off-diagonal scattering matrix elements applicable to orthogonally-invariant and unitarily-invariant Hamiltonians, thereby solving a long standing problem. -- Highlights: •Scattering problem in complex or chaotic systems. •Heidelberg approach to model the chaotic nature of the scattering center. •A novel route to the nonlinear sigma model based on the characteristic function. •Exact results for the distributions of off-diagonal scattering-matrix elements. •Universal aspects of the scattering-matrix fluctuations.
Smallwood, D. O.
1996-01-01
It is shown that the usual method for estimating the coherence functions (ordinary, partial, and multiple) for a general multiple-input! multiple-output problem can be expressed as a modified form of Cholesky decomposition of the cross-spectral density matrix of the input and output records. The results can be equivalently obtained using singular value decomposition (SVD) of the cross-spectral density matrix. Using SVD suggests a new form of fractional coherence. The formulation as a SVD problem also suggests a way to order the inputs when a natural physical order of the inputs is absent.
Some measurements for determining strangeness matrix elements in the nucleon
Henley, E.M.; Pollock, S.J.; Ying, S. ); Frederico, T. , Sao Jose dos Campos, SP . Inst. de Estudos Avancados); Krein, . Inst. de Fisica Teorica); Williams, A.G. )
1991-01-01
Some experiments to measure strangeness matrix elements of the proton are proposed. Two of these suggestions are described in some detail, namely electro-production of phi mesons and the difference between neutrino and antineutrino scattering for isospin zero targets such as deuterium.
Some measurements for determining strangeness matrix elements in the nucleon
Henley, E.M.; Pollock, S.J.; Ying, S.; Frederico, T.; Krein,; Williams, A.G.
1991-12-31
Some experiments to measure strangeness matrix elements of the proton are proposed. Two of these suggestions are described in some detail, namely electro-production of phi mesons and the difference between neutrino and antineutrino scattering for isospin zero targets such as deuterium.
Localized density matrix minimization and linear-scaling algorithms
NASA Astrophysics Data System (ADS)
Lai, Rongjie; Lu, Jianfeng
2016-06-01
We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise ℓ1 regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponentially away from the diagonal for insulating systems or systems at finite temperature, the proposed ℓ1 regularized variational method provides an effective way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the ℓ1 regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.
Physical interpretation of time-dependent Hartree-Fock density matrix for heavy ion scattering
NASA Astrophysics Data System (ADS)
Klein, Abraham; Umar, A. S.
1987-05-01
We suggest a quantum mechanical interpretation of the density matrix of the time-dependent Hartree-Fock theory for heavy ion scattering. We show how with this interpretation the time-dependent Hartree-Fock equations can be derived provided we admit (i) a generalized factorization of a suitably defined average of two-body density matrix elements in terms of a sum of products of the corresponding one-particle elements and (ii) additional semiclassical approximations which convert a sum of products into an antisymmetric product of sums. These ideas, previously recognized within the framework of soliton models, are extended here to include inelastic processes with the excitation of collective modes as the mechanism for producing deep inelastic scattering. An essential feature of the approach is that it provides, in principle, a theoretical method of obtaining exclusive amplitudes. We describe how these might be calculated.
Transfer Matrix Approach to 1d Random Band Matrices: Density of States
NASA Astrophysics Data System (ADS)
Shcherbina, Mariya; Shcherbina, Tatyana
2016-08-01
We study the special case of n× n 1D Gaussian Hermitian random band matrices, when the covariance of the elements is determined by the matrix J=(-W^2triangle +1)^{-1} . Assuming that n≥ CW log W≫ 1 , we prove that the averaged density of states coincides with the Wigner semicircle law up to the correction of order W^{-1}.
Magic wavelengths, matrix elements, polarizabilities, and lifetimes of Cs
NASA Astrophysics Data System (ADS)
Safronova, M. S.; Safronova, U. I.; Clark, Charles W.
2016-07-01
Motivated by recent interest in their applications, we report a systematic study of Cs atomic properties calculated by a high-precision relativistic all-order method. Excitation energies, reduced matrix elements, transition rates, and lifetimes are determined for levels with principal quantum numbers n ≤12 and orbital angular momentum quantum numbers l ≤3 . Recommended values and estimates of uncertainties are provided for a number of electric-dipole transitions and the electric dipole polarizabilities of the n s , n p , and n d states. We also report a calculation of the electric quadrupole polarizability of the ground state. We display the dynamic polarizabilities of the 6 s and 7 p states for optical wavelengths between 1160 and 1800 nm and identify corresponding magic wavelengths for the 6 s -7 p1 /2 and 6 s -7 p3 /2 transitions. The values of relevant matrix elements needed for polarizability calculations at other wavelengths are provided.
Importance of Matrix Elements in the ARPES Spectra of BISCO
Bansil, A.; Lindroos, M.
1999-12-13
We have carried out extensive first-principles angle-resolved photointensity (ARPES) simulations in Bi2212 wherein the photoemission process is modeled realistically by taking into account the full crystal wave functions of the initial and final states in the presence of the surface. The spectral weight of the ARPES feature associated with the CuO{sub 2} plane bands is found to undergo large and systematic variations with k{sub (parallel} {sub sign)} as well as the energy and polarization of the incident photons. These theoretical predictions are in good accord with the corresponding measurements, indicating that the remarkable observed changes in the spectral weights in Bi2212 are essentially a matrix element effect and that the importance of matrix elements should be kept in mind in analyzing the ARPES spectra in the high T{sub c} 's. (c) 1999 The American Physical Society.
Importance of Matrix Elements in the ARPES Spectra of BISCO
NASA Astrophysics Data System (ADS)
Bansil, A.; Lindroos, M.
1999-12-01
We have carried out extensive first-principles angle-resolved photointensity (ARPES) simulations in Bi2212 wherein the photoemission process is modeled realistically by taking into account the full crystal wave functions of the initial and final states in the presence of the surface. The spectral weight of the ARPES feature associated with the CuO2 plane bands is found to undergo large and systematic variations with k∥ as well as the energy and polarization of the incident photons. These theoretical predictions are in good accord with the corresponding measurements, indicating that the remarkable observed changes in the spectral weights in Bi2212 are essentially a matrix element effect and that the importance of matrix elements should be kept in mind in analyzing the ARPES spectra in the high Tc's.
Glueball Spectrum and Matrix Elements on Anisotropic Lattices
Y. Chen; A. Alexandru; S.J. Dong; T. Draper; I. Horvath; F.X. Lee; K.F. Liu; N. Mathur; C. Morningstar; M. Peardon; S. Tamhankar; B.L. Young; J.B. Zhang
2006-01-01
The glueball-to-vacuum matrix elements of local gluonic operators in scalar, tensor, and pseudoscalar channels are investigated numerically on several anisotropic lattices with the spatial lattice spacing ranging from 0.1fm - 0.2fm. These matrix elements are needed to predict the glueball branching ratios in J/{psi} radiative decays which will help identify the glueball states in experiments. Two types of improved local gluonic operators are constructed for a self-consistent check and the finite volume effects are studied. We find that lattice spacing dependence of our results is very weak and the continuum limits are reliably extrapolated, as a result of improvement of the lattice gauge action and local operators. We also give updated glueball masses with various quantum numbers.
A stochastic method for computing hadronic matrix elements
Alexandrou, Constantia; Constantinou, Martha; Dinter, Simon; Drach, Vincent; Jansen, Karl; Hadjiyiannakou, Kyriakos; Renner, Dru B.
2014-01-24
In this study, we present a stochastic method for the calculation of baryon 3-point functions which is an alternative to the typically used sequential method offering more versatility. We analyze the scaling of the error of the stochastically evaluated 3-point function with the lattice volume and find a favorable signal to noise ratio suggesting that the stochastic method can be extended to large volumes providing an efficient approach to compute hadronic matrix elements and form factors.
Algebraic evaluation of matrix elements in the Laguerre function basis
NASA Astrophysics Data System (ADS)
McCoy, A. E.; Caprio, M. A.
2016-02-01
The Laguerre functions constitute one of the fundamental basis sets for calculations in atomic and molecular electron-structure theory, with applications in hadronic and nuclear theory as well. While similar in form to the Coulomb bound-state eigenfunctions (from the Schrödinger eigenproblem) or the Coulomb-Sturmian functions (from a related Sturm-Liouville problem), the Laguerre functions, unlike these former functions, constitute a complete, discrete, orthonormal set for square-integrable functions in three dimensions. We construct the SU(1, 1) × SO(3) dynamical algebra for the Laguerre functions and apply the ideas of factorization (or supersymmetric quantum mechanics) to derive shift operators for these functions. We use the resulting algebraic framework to derive analytic expressions for matrix elements of several basic radial operators (involving powers of the radial coordinate and radial derivative) in the Laguerre function basis. We illustrate how matrix elements for more general spherical tensor operators in three dimensional space, such as the gradient, may then be constructed from these radial matrix elements.
Weak matrix elements on the lattice - Circa 1995
Soni, A.
1995-10-03
Status of weak matrix elements is reviewed. In particular, e{prime}/e, B {yields} K*{gamma}, B{sub B} and B{sub B}, are discussed and the overall situation with respect to the lattice effort and some of its phenomenological implications are summarised. For e{prime}/e the need for the relevant matrix elements is stressed in view of the forthcoming improved experiments. For some of the operators, (e.g. O{sub 6}), even bound on their matrix elements would be very helpful. On B {yields} K{degrees}{gamma}, a constant behavior of T{sub 2} appears disfavored although dependence of T{sub 2} could, of course, be milder than a simple pole. Improved data is badly needed to settle this important issue firmly, especially in view of its ramification for extractions of V{sub td} from B {yields} {rho}{gamma}. On B{sub {kappa}}, the preliminary result from JLQCD appears to contradict Sharpe et al. JLQCD data seems to fit very well to linear {alpha} dependence and leads to an appreciably lower value of B{sub {kappa}}. Four studies of B{sub {kappa}} in the {open_quotes}full{close_quotes} (n{sub f} = 2) theory indicate very little quenching effects on B{sub {kappa}}; the full theory value seems to be just a little less than the quenched result. Based on expectations from HQET, analysis of B-parameter (B{sub h}{ell}) for the heavy-light mesons via B{sub h}{ell}) = constant + constants{prime}/m{sub h}{ell} is suggested. A summary of an illustrative sample of hadron matrix elements is given and constraints on CKM parameters (e.g. V{sub td}/V{sub ts}, on the unitarity triangle and on x{sub s}/x{sub d}, emerging from the lattice calculations along with experimental results are briefly discussed. In quite a few cases, for the first time, some indication of quenching errors on weak matrix elements are now becoming available.
Multi-jet Merging with NLO Matrix Elements
Siegert, Frank; Hoche, Stefan; Krauss, Frank; Schonherr, Marek; /Dresden, Tech. U.
2011-08-18
In the algorithm presented here, the ME+PS approach to merge samples of tree-level matrix elements into inclusive event samples is combined with the POWHEG method, which includes exact next-to-leading order matrix elements in the parton shower. The advantages of the method are discussed and the quality of its implementation in SHERPA is exemplified by results for e{sup +}e{sup -} annihilation into hadrons at LEP, for deep-inelastic lepton-nucleon scattering at HERA, for Drell-Yan lepton-pair production at the Tevatron and for W{sup +}W{sup -}-production at LHC energies. The simulation of hard QCD radiation in parton-shower Monte Carlos has seen tremendous progress over the last years. It was largely stimulated by the need for more precise predictions at LHC energies where the large available phase space allows additional hard QCD radiation alongside known Standard Model processes or even signals from new physics. Two types of algorithms have been developed, which allow to improve upon the soft-collinear approximations made in the parton shower, such that hard radiation is simulated according to exact matrix elements. In the ME+PS approach [1] higher-order tree-level matrix elements for different final-state jet multiplicity are merged with each other and with subsequent parton shower emissions to generate an inclusive sample. Such a prescription is invaluable for analyses which are sensitive to final states with a large jet multiplicity. The only remaining deficiency of such tree-level calculations is the large uncertainty stemming from scale variations. The POWHEG method [2] solves this problem for the lowest multiplicity subprocess by combining full NLO matrix elements with the parton shower. While this leads to NLO accuracy in the inclusive cross section and the exact radiation pattern for the first emission, it fails to describe higher-order emissions with improved accuracy. Thus it is not sufficient if final states with high jet multiplicities are considered
Acceleration of matrix element computations for precision measurements
Brandt, Oleg; Gutierrez, Gaston; Wang, M. H.L.S.; Ye, Zhenyu
2014-11-25
The matrix element technique provides a superior statistical sensitivity for precision measurements of important parameters at hadron colliders, such as the mass of the top quark or the cross-section for the production of Higgs bosons. The main practical limitation of the technique is its high computational demand. Using the example of the top quark mass, we present two approaches to reduce the computation time of the technique by a factor of 90. First, we utilize low-discrepancy sequences for numerical Monte Carlo integration in conjunction with a dedicated estimator of numerical uncertainty, a novelty in the context of the matrix elementmore » technique. We then utilize a new approach that factorizes the overall jet energy scale from the matrix element computation, a novelty in the context of top quark mass measurements. The utilization of low-discrepancy sequences is of particular general interest, as it is universally applicable to Monte Carlo integration, and independent of the computing environment.« less
The problem of the universal density functional and the density matrix functional theory
Bobrov, V. B. Trigger, S. A.
2013-04-15
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.
SYMBMAT: Symbolic computation of quantum transition matrix elements
NASA Astrophysics Data System (ADS)
Ciappina, M. F.; Kirchner, T.
2012-08-01
We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem
Generalized Pauli constraints in reduced density matrix functional theory
Theophilou, Iris; Helbig, Nicole; Lathiotakis, Nektarios N.; Marques, Miguel A. L.
2015-04-21
Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman’s ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.
Density matrix embedding in an antisymmetrized geminal power bath
Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy
2015-07-14
Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.
Calculation of hadronic matrix elements using lattice QCD
Gupta, R.
1993-08-01
The author gives a brief introduction to the scope of lattice QCD calculations in his effort to extract the fundamental parameters of the standard model. This goal is illustrated by two examples. First the author discusses the extraction of CKM matrix elements from measurements of form factors for semileptonic decays of heavy-light pseudoscalar mesons such as D {yields} Ke{nu}. Second, he presents the status of results for the kaon B parameter relevant to CP violation. He concludes the talk with a short outline of his experiences with optimizing QCD codes on the CM5.
Matrix element analyses of dark matter scattering and annihilation
NASA Astrophysics Data System (ADS)
Kumar, Jason; Marfatia, Danny
2013-07-01
We provide a compendium of results at the level of matrix elements for a systematic study of dark matter scattering and annihilation. We identify interactions that yield spin-dependent and spin-independent scattering and specify whether the interactions are velocity and/or momentum suppressed. We identify the interactions that lead to s-wave or p-wave annihilation, and those that are chirality suppressed. We also list the interaction structures that can interfere in scattering and annihilation processes. Using these results, we point out situations in which deviations from the standard lore are obtained.
Molarity (Aromic Density) of the Elements as Pure Crystals.
ERIC Educational Resources Information Center
Pauling, Linus; Herman, Zelek S.
1985-01-01
Provides background information for teachers on the atomic density of the elements as pure crystals. Atomic density is defined as the reciprocal of the atomic volume. Includes atomic-density diagrams which were prepared using the atomic-volume values given by Singman, supplemented by additional values for some allotropes. (JN)
Autocorrelations from the transfer-matrix density-matrix renormalization-group method
NASA Astrophysics Data System (ADS)
Naef, F.; Wang, X.; Zotos, X.; von der Linden, W.
1999-07-01
Extending the transfer-matrix density-matrix renormalization-group algorithm, we are able to calculate imaginary time spin autocorrelations with high accuracy (absolute error <10-6) over a wide temperature range (0<βJ<20). After analytic continuation using the rules of probability theory along with the entropic prior (MaxEnt), we obtain real frequency spectra for the XY model, the isotropic Heisenberg, and the gapped Heisenberg-Ising model. Available exact results in some limits allow for a critical evaluation of the quality of answers expected from this procedure. We find that high-precision data are still insufficient for resolving specific line shapes such as low-frequency divergences. However, the method is appropriate for identifying low-temperature gaps and peak positions.
SYMBMAT: Symbolic computation of quantum transition matrix elements
NASA Astrophysics Data System (ADS)
Ciappina, M. F.; Kirchner, T.
2012-08-01
We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem
Reduced density-matrix functionals applied to the Hubbard dimer
NASA Astrophysics Data System (ADS)
Kamil, Ebad; Schade, Robert; Pruschke, Thomas; Blöchl, Peter E.
2016-02-01
Common density-matrix functionals, the Müller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows us to model the bond dissociation problem and the transition from the weakly to the strongly correlated limit. Unbiased numerical calculations are combined with analytical results. Despite the well known successes of the Müller functional, the ground state is degenerate with a one-dimensional manifold of ferromagnetic solutions. The resulting infinite magnetic susceptibility indicates another qualitative flaw of the Müller functional. The derivative discontinuity with respect to particle number is not present indicating an incorrect metal-like behavior. The power functional actually favors the ferromagnetic state for weak interaction. Analogous to the Hartree-Fock approximation, the power functional undergoes a transition beyond a critical interaction strength, in this case, however, to a noncollinear antiferromagnetic state.
Recent progress in ab initio density matrix renormalization group methodology
NASA Astrophysics Data System (ADS)
Hachmann, Johannes; Dorando, Jonathan J.; Kin-Lic Chan, Garnet
2008-03-01
We present some recent developments in the ab initio density matrix renormalization group (DMRG) method for quantum chemical problems, in particular our local, quadratic scaling algorithm [1] for low dimensional systems. This method is particularly suited for the description of strong nondynamic correlation, and allows us to compute numerically exact (FCI) correlated energies for large active spaces, up to one order of magnitude larger then can be done by conventional CASCI techniques. Other features of this method are its inherent multireference nature, compactness, variational results, size-consistency and size-extensivity. In addition we will review the problems (predominantly organic electronic materials) on which we applied the ab initio DMRG: 1) metal-insulator transition in hydrogen chains [1] 2) all-trans polyacetylene [1] 3) acenes [2] 4) polydiacetylenes [3]. References [1] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [2] Hachmann, Dorando, Avil'es, Chan, JCP 127 (2007), 134309. [3] unpublished.
Study of spin-density matrix in exclusive electroproduction of ω meson at HERMES
NASA Astrophysics Data System (ADS)
Manaenkov, S. I.
2016-02-01
Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied in the kinematic region of Q2 > 1.0 GeV2, 3.0 GeV < W < 6.3 GeV, and -t' < 0.2 GeV2. The data were accumulated with the HERMES forward spectrometer during the 1996-2007 running period using the 27.6 GeV longitudinally polarized electron or positron beam of HERA. Spin-density matrix elements are presented in projections of Q2 or -t'. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is established for special combinations of spin-density matrix elements. The determination of the virtual-photon longitudinal-to- transverse cross-section ratio reveals that a dominant part of the cross section arises from transversely polarized photons. Good agreement is found between the HERMES proton data and results of a pQCD-inspired Goloskokov-Kroll model that includes pion-pole contributions.
Precision Study of Excited State Effects in Nucleon Matrix Elements
Simon Dinter, Constantia Alexandrou, Martha Constantinou, Vincent Drach, Karl Jansen, Dru B. Renner
2011-10-01
We present a dedicated precision analysis of the influence of excited states on the calculation of several nucleon matrix elements. This calculation is performed at fixed values of the lattice spacing, volume and pion mass that are typical of contemporary lattice computations. We focus on the nucleon axial charge, g{sub A}, for which we use 7,500 measurements, and on the average momentum of the unpolarized isovector parton distribution, x{sub u-d}, for which we use 23,000 measurements. All computations are done employing N{sub f}=2+1+1 maximally-twisted-mass Wilson fermions and non-perturbatively calculated renormalization factors. We find that excited state effects are negligible for g{sub A} and lead to a O(10%) downward shift for x{sub u-d}.
Fabrication of synthetic diffractive elements using advanced matrix laser lithography
NASA Astrophysics Data System (ADS)
Škereň, M.; Svoboda, J.; Květoň, M.; Fiala, P.
2013-02-01
In this paper we present a matrix laser writing device based on a demagnified projection of a micro-structure from a computer driven spatial light modulator. The device is capable of writing completely aperiodic micro-structures with resolution higher than 200 000 DPI. An optical system is combined with ultra high precision piezoelectric stages with an elementary step ~ 4 nm. The device operates in a normal environment, which significantly decreases the costs compared to competitive technologies. Simultaneously, large areas can be exposed up to 100 cm2. The capabilities of the constructed device will be demonstrated on particular elements fabricated for real applications. The optical document security is the first interesting field, where the synthetic image holograms are often combined with sophisticated aperiodic micro-structures. The proposed technology can easily write simple micro-gratings creating the color and kinetic visual effects, but also the diffractive cryptograms, waveguide couplers, and other structures recently used in the field of optical security. A general beam shaping elements and special photonic micro-structures are another important applications which will be discussed in this paper.
NASA Astrophysics Data System (ADS)
Wouters, Sebastian; Nakatani, Naoki; Van Neck, Dimitri; Chan, Garnet Kin-Lic
2013-08-01
The similarities between Hartree-Fock (HF) theory and the density matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization of a wave-function Ansatz. Linearization of the time-dependent variational principle near a variational minimum allows to derive the random phase approximation (RPA). We show that the nonredundant parameterization of the matrix product state (MPS) tangent space [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.070601 107, 070601 (2011)] leads to the Thouless theorem for MPS, i.e., an explicit nonredundant parameterization of the entire MPS manifold, starting from a specific MPS reference. Excitation operators are identified, which extends the analogy between HF and DMRG to the Tamm-Dancoff approximation (TDA), the configuration interaction (CI) expansion, and coupled cluster theory. For a small one-dimensional Hubbard chain, we use a CI-MPS Ansatz with single and double excitations to improve on the ground state and to calculate low-lying excitation energies. For a symmetry-broken ground state of this model, we show that RPA-MPS allows to retrieve the Goldstone mode. We also discuss calculations of the RPA-MPS correlation energy. With the long-range quantum chemical Pariser-Parr-Pople Hamiltonian, low-lying TDA-MPS and RPA-MPS excitation energies for polyenes are obtained.
Density matrix reconstruction of a large angular momentum
NASA Astrophysics Data System (ADS)
Klose, Gerd
2001-10-01
A complete description of the quantum state of a physical system is the fundamental knowledge necessary to statistically predict the outcome of measurements. In turning this statement around, Wolfgang Pauli raised already in 1933 the question, whether an unknown quantum state could be uniquely determined by appropriate measurements-a problem that has gained new relevance in recent years. In order to harness the prospects of quantum computing, secure communication, teleportation, and the like, the development of techniques to accurately control and measure quantum states has now become a matter of practical as well as fundamental interest. However, there is no general answer to Pauli's very basic question, and quantum state reconstruction algorithms have been developed and experimentally demonstrated only for a few systems so far. This thesis presents a novel experimental method to measure the unknown and generally mixed quantum state for an angular momentum of arbitrary magnitude. The (2F + 1) x (2F + 1) density matrix describing the quantum state is hereby completely determined from a set of Stern-Gerlach measurements with (4F + 1) different orientations of the quantization axis. This protocol is implemented for laser cooled Cesium atoms in the 6S1/2(F = 4) hyperfine ground state manifold, and is applied to a number of test states prepared by optical pumping and Larmor precession. A comparison of the input and the measured states shows successful reconstructions with fidelities of about 0.95.
NASA Technical Reports Server (NTRS)
Newman, M. B.; Filstrup, A. W.
1973-01-01
Linear (8 node), parabolic (20 node), cubic (32 node) and mixed (some edges linear, some parabolic and some cubic) have been inserted into NASTRAN, level 15.1. First the dummy element feature was used to check out the stiffness matrix generation routines for the linear element in NASTRAN. Then, the necessary modules of NASTRAN were modified to include the new family of elements. The matrix assembly was changed so that the stiffness matrix of each isoparametric element is only generated once as the time to generate these higher order elements tends to be much longer than the other elements in NASTRAN. This paper presents some of the experiences and difficulties of inserting a new element or family of elements into NASTRAN.
Constructing Multi-Slater-Jastrow Wavefunctions via Reduced Density Matrix Covariance
NASA Astrophysics Data System (ADS)
Williams, Kiel; Wagner, Lucas
2015-03-01
The multi-determinant Slater-Jastrow ansatz wavefunction is a powerful tool for conducting ab initio electronic structure calculations in strongly correlated systems. We illustrate a new method of systematically constructing multi-determinant expansions by analyzing the covariance of elements of the two-body reduced density matrix (2RDM) with respect to the local energy distribution for a Slater-Jastrow wave function. By ordering the elements of the 2RDM with respect to their computed mean and associating each matrix element with a new determinant, we construct new multi-determinant expansions. We show that the energies of an H2 and stretched N2 molecule converge more rapidly with respect to the number of included determinants using this technique than in conventional configuration interaction calculations. This suggests that our analysis of the 2RDM captures qualitative differences between the single Slater determinant and the Slater-Jastrow wave function. This method provides a new way of diagnosing and correcting the deficiencies of certain trial wavefunction types in quantum Monte Carlo calculations. This work was supported by NSF DMR 12-06242.
Shell model nuclear matrix elements for competing mechanisms contributing to double beta decay
Horoi, Mihai
2013-12-30
Recent progress in the shell model approach to the nuclear matrix elements for the double beta decay process are presented. This includes nuclear matrix elements for competing mechanisms to neutrionless double beta decay, a comparison between closure and non-closure approximation for {sup 48}Ca, and an updated shell model analysis of nuclear matrix elements for the double beta decay of {sup 136}Xe.
Reduced density-matrix functional theory: Correlation and spectroscopy
Di Sabatino, S.; Romaniello, P.; Berger, J. A.; Reining, L.
2015-07-14
In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.
Matrix element method for high performance computing platforms
NASA Astrophysics Data System (ADS)
Grasseau, G.; Chamont, D.; Beaudette, F.; Bianchini, L.; Davignon, O.; Mastrolorenzo, L.; Ochando, C.; Paganini, P.; Strebler, T.
2015-12-01
Lot of efforts have been devoted by ATLAS and CMS teams to improve the quality of LHC events analysis with the Matrix Element Method (MEM). Up to now, very few implementations try to face up the huge computing resources required by this method. We propose here a highly parallel version, combining MPI and OpenCL, which makes the MEM exploitation reachable for the whole CMS datasets with a moderate cost. In the article, we describe the status of two software projects under development, one focused on physics and one focused on computing. We also showcase their preliminary performance obtained with classical multi-core processors, CUDA accelerators and MIC co-processors. This let us extrapolate that with the help of 6 high-end accelerators, we should be able to reprocess the whole LHC run 1 within 10 days, and that we have a satisfying metric for the upcoming run 2. The future work will consist in finalizing a single merged system including all the physics and all the parallelism infrastructure, thus optimizing implementation for best hardware platforms.
Controlling excited-state contamination in nucleon matrix elements
NASA Astrophysics Data System (ADS)
Yoon, Boram; Gupta, Rajan; Bhattacharya, Tanmoy; Engelhardt, Michael; Green, Jeremy; Joó, Bálint; Lin, Huey-Wen; Negele, John; Orginos, Kostas; Pochinsky, Andrew; Richards, David; Syritsyn, Sergey; Winter, Frank; Nucleon Matrix Elements NME Collaboration
2016-06-01
We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2 +1 -flavor ensemble with lattices of size 323×64 generated using the rational hybrid Monte Carlo algorithm at a =0.081 fm and with Mπ=312 MeV . The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a 2-state fit to data at multiple values of the source-sink separation tsep. We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost effectiveness. A detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of tsep needed to demonstrate convergence of the isovector charges of the nucleon to the tsep→∞ estimates is presented.
Configuration interaction matrix elements for the quantum Hall effect
NASA Astrophysics Data System (ADS)
Wooten, Rachel; Macek, Joseph
2015-03-01
In the spherical model of the quantum Hall system, the two-body matrix elements and pseudopotentials can be found analytically in terms of a general scalar pair interaction potential by expressing the pair interaction as a weighted sum over Legendre polynomials. For non-infinite systems, only a finite set of terms in the potential expansion contribute to the interactions; the contributing terms define an effective spatial potential for the system. The connection between the effective spatial potential and the pseudopotential is one-to-one for finite systems, and any completely defined model pseudopotential can be analytically inverted to give a unique corresponding spatial potential. This technique of inverting the pseudopotential to derive effective spatial potentials may be of use for developing accurate model spatial potentials for quantum Monte Carlo simulations. We demonstrate the technique and the corresponding spatial potentials for a few example model pseudopotentials. Supported by Office of Basic Energy Sciences, U.S. DOE, Grant DE-FG02-02ER15283 to the University of Tennessee.
Spin correlations and velocity scaling in color-octet nonrelativistic QCD matrix elements
NASA Astrophysics Data System (ADS)
Bodwin, Geoffrey T.; Lee, Jungil; Sinclair, D. K.
2005-07-01
We compute spin-dependent decay matrix elements for S-wave charmonium and bottomonium in lattice nonrelativistic quantum chromodynamics (NRQCD). Particular emphasis is placed upon the color-octet matrix elements, since the corresponding production matrix elements are expected to appear in the dominant contributions to the production cross sections at large transverse momenta. We use three slightly different versions of the heavy-quark lattice Green’s functions in order to minimize the contributions that scale as powers of the ultraviolet cutoff. The lattice matrix elements that we calculate obey the hierarchy that is suggested by the velocity-scaling rules of NRQCD.
Analytical Derivations of Single-Particle Matrix Elements in Nuclear Shell Model
NASA Astrophysics Data System (ADS)
Fatah, Aziz H.; Radhi, R. A.; Abdullah, Nzar R.
2016-07-01
We present analytical method to calculate single particle matrix elements used in atomic and nuclear physics. We show seven different formulas of matrix elements of the operator f(r)dr m where f(r) = rμ, rμ jJ(qr), V(r) corresponding to the Gaussian and the Yukawa potentials used in nuclear shell models and nuclear structure. In addition, we take into account a general integral formula of the matrix element
NASA Astrophysics Data System (ADS)
Kinghorn, Donald Bruce
The matrix differential calculus is introduced to the quantum chemistry community via new matrix derivations of integral formulas and gradients for Hamiltonian matrix elements in a basis of correlated Gaussian functions. Requisite mathematical background material on Kronecker products, Hadamard products, the vec and vech operators, linear structures, and matrix differential calculus is presented. New matrix forms for the kinetic and potential energy operators are presented. Integrals for overlap, kinetic energy and potential energy matrix elements are derived in matrix form using matrix calculus. The gradient of the energy functional with respect to the correlated Gaussian exponent matrices is derived. Burdensome summation notation is entirely replaced with a compact matrix notation that is both theoretically and computationally insightful. These new formulas in the basis of explicitly correlated Gaussian basis functions, are implemented and applied to find variational upper bounds for non-relativistic ground states of ^4He, ^{infty}He, Ps_2, ^9Be, and ^ {infty}Be. Analytic gradients of the energy are included to speed optimization of the exponential variational parameters. Five different nonlinear optimization subroutines (algorithms) are compared: TN, truncated Newton; DUMING, quasi-Newton; DUMIDH, modified Newton; DUMCGG, conjugate gradient; POWELL, direction set (non-gradient). The new analytic gradient formulas are found to significantly accelerate optimizations that require gradients. The truncated Newton algorithm is found to outperform the other optimizers for the selected test cases. Computer timings and energy bounds are reported. The new TN bounds surpass previously reported bounds with the same basis size.
Reduced-density-matrix description for pump-probe optical phenomena in moving atomic systems
NASA Astrophysics Data System (ADS)
Jacobs, V. L.
2014-09-01
Linear and nonlinear (especially coherent) electromagnetic interactions of moving many-electron atoms are investigated using a reduced-density-matrix description, which is applied to electromagnetically induced transparency and related resonant pump-probe optical phenomena. External magnetic fields are included on an equal footing with the electromagnetic fields and spin-Zeeman interactions are taken into account. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix description are self-consistently developed. The general nonperturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. The macroscopic electromagnetic response is described semiclassically, employing a perturbation expansion of the reduced-density operator in powers of the classical electromagnetic field. Our primary results are compact Liouville-space operator expressions for the linear and general (nth-order) nonlinear macroscopic electromagnetic-response tensors, which can be evaluated for nonlocal and nonstationary optical media described by multilevel atomic-system representations. Interactions among atoms and with environmental photons are treated as line-broadening effects by means of a general Liouville-space self-energy operator, for which the tetradic-matrix elements are explicitly evaluated in the diagonal, lowest-order, and Markov approximations. The compact Liouville-space operator expressions that are derived for the macroscopic electromagnetic-response tensors are introduced into the dynamical description of the electromagnetic-field propagation. It is pointed out that a quantized-electromagnetic-field approach will be required for a fully self-consistent quantum-mechanical treatment of local-field effects and radiative corrections.
Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study
Krogel, Jaron T; Kim, Jeongnim; Reboredo, Fernando A
2014-01-01
We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground state quantum Monte Carlo techniques imple- mented in the QMCPACK simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences demonstrates a quantita- tive connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides a new avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.
Magnitude and significance of the higher-order reduced density matrix cumulants
NASA Astrophysics Data System (ADS)
Herbert, John M.
Using full configuration interaction wave functions for Be and LiH, in both minimal and extended basis sets, we examine the absolute magnitude and energetic significance of various contributions to the three-electron reduced density matrix (3-RDM) and its connected (size-consistent) component, the 3-RDM cumulant (3-RDMC). Minimal basis sets are shown to suppress the magnitude of the 3-RDMC in an artificial manner, whereas in extended basis sets, 3-RDMC matrix elements are often comparable in magnitude to the corresponding 3-RDM elements, even in cases where this result is not required by spin angular momentum coupling. Formal considerations suggest that these observations should generalize to higher-order p-RDMs and p-RDMCs (p > 3). This result is discussed within the context of electronic structure methods based on the contracted Schrödinger equation (CSE), as solution of the CSE relies on 3- and 4-RDM ?reconstruction functionals? that neglect the 3-RDMC, the 4-RDMC, or both. Although the 3-RDMC is responsible for at most 0.2% of the total electronic energy in Be and LiH, it accounts for up to 70% of the correlation energy, raising questions regarding whether (and how) the CSE can offer a useful computational methodology.
Application of the Finite-Element Z-Matrix Method to e-H2 Collisions
NASA Technical Reports Server (NTRS)
Huo, Winifred M.; Brown, David; Langhoff, Stephen R. (Technical Monitor)
1997-01-01
The present study adapts the Z-matrix formulation using a mixed basis of finite elements and Gaussians. This is a energy-independent basis which allows flexible boundary conditions and is amenable to efficient algorithms for evaluating the necessary matrix elements with molecular targets.
Destructive interference of E2 matrix elements in a triaxial rotor model
Allmond, James M; Wood, J. L.; Kulp, W. D.
2010-01-01
A triaxial rotor model with independent inertia and electric quadrupole tensors is applied to nuclei that have certain E2 matrix elements equal to zero. It is shown that such vanishing E2 matrix elements are explained by the model as a destructive interference effect. The example of 196Pt is considered.
NASA Technical Reports Server (NTRS)
Ko, William L.; Olona, Timothy; Muramoto, Kyle M.
1990-01-01
Different finite element models previously set up for thermal analysis of the space shuttle orbiter structure are discussed and their shortcomings identified. Element density criteria are established for the finite element thermal modelings of space shuttle orbiter-type large, hypersonic aircraft structures. These criteria are based on rigorous studies on solution accuracies using different finite element models having different element densities set up for one cell of the orbiter wing. Also, a method for optimization of the transient thermal analysis computer central processing unit (CPU) time is discussed. Based on the newly established element density criteria, the orbiter wing midspan segment was modeled for the examination of thermal analysis solution accuracies and the extent of computation CPU time requirements. The results showed that the distributions of the structural temperatures and the thermal stresses obtained from this wing segment model were satisfactory and the computation CPU time was at the acceptable level. The studies offered the hope that modeling the large, hypersonic aircraft structures using high-density elements for transient thermal analysis is possible if a CPU optimization technique was used.
Element orbitals for Kohn-Sham density functional theory
Lin, Lin; Ying, Lexing
2012-05-08
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized around an element, which is a small part of the global domain containing multiple atoms. We demonstrate that the resulting basis set achieves meV accuracy for 3D densely packed systems with a small number of basis functions per atom. The procedure is applicable to insulating and metallic systems.
NASA Astrophysics Data System (ADS)
Dmitriev, K. V.
2015-11-01
Matrix Green's functions are introduced for a linearized system of hydrodynamic equations. The relations between the retarded and advanced Green's functions and Green's functions of the direct and conjugate operators of the system of hydrodynamic equations are determined. An expression for the reciprocity principle and a relation like the Marchenko equation are derived. The proposed mathematical apparatus is used to analyze scattering by a quasi-point refraction-density inhomogeneity of a medium. The phase and amplitude limitations are obtained for the scattering coefficients of such an inhomogeneity. The existence of the largest possible amplitude of the scattered field should be taken into account in designing metamaterials consisting of individual elements whose sizes are small compared to the wavelength, including those with resonance properties.
EH3 matrix mineralogy with major and trace element composition compared to chondrules
NASA Astrophysics Data System (ADS)
Lehner, S. W.; McDonough, W. F.; NéMeth, P.
2014-12-01
We investigated the matrix mineralogy in primitive EH3 chondrites Sahara 97072, ALH 84170, and LAR 06252 with transmission electron microscopy; measured the trace and major element compositions of Sahara 97072 matrix and ferromagnesian chondrules with laser-ablation, inductively coupled, plasma mass spectrometry (LA-ICPMS); and analyzed the bulk composition of Sahara 97072 with LA-ICPMS, solution ICPMS, and inductively coupled plasma atomic emission spectroscopy. The fine-grained matrix of EH3 chondrites is unlike that in other chondrite groups, consisting primarily of enstatite, cristobalite, troilite, and kamacite with a notable absence of olivine. Matrix and pyroxene-rich chondrule compositions differ from one another and are distinct from the bulk meteorite. Refractory lithophile elements are enriched by a factor of 1.5-3 in chondrules relative to matrix, whereas the matrix is enriched in moderately volatile elements. The compositional relation between the chondrules and matrix is reminiscent of the difference between EH3 pyroxene-rich chondrules and EH3 Si-rich, highly sulfidized chondrules. Similar refractory element ratios between the matrix and the pyroxene-rich chondrules suggest the fine-grained material primarily consists of the shattered, sulfidized remains of the formerly pyroxene-rich chondrules with the minor addition of metal clasts. The matrix, chondrule, and metal-sulfide nodule compositions are probably complementary, suggesting all the components of the EH3 chondrites came from the same nebular reservoir.
Technology Transfer Automated Retrieval System (TEKTRAN)
Ecological edge effects are sensitive to landscape context. In particular, edge effects can be altered by matrix type and by the presence of other nearby edges. We experimentally altered patch configurations in an African savanna to determine how edge density and matrix type influence edge effect de...
NASA Astrophysics Data System (ADS)
Daehnick, W. W.
1983-07-01
Matrix elements for the effective two-nucleon interaction have been deduced from the population of multiplets near closed shells as observed in direct transfer reactions. In the evaluation, the limited purity of such multiples was taken into consideration, typically by weighting the observed fractions of the two-nucleon configurations by their spectroscopic strenghts and by using the resulting energy centroids. In a few cases, off-diagonal matrix elements are available from empirical wave funcitons. The systematic errors for particle-particle matrix elements extracted directly and those obtained from Pandya transformations were found to go in opposite directions. In some cases, this feautre of the empirical mehtod could be used to suggest upper and lower “bounds” for the extracted matrix elements. Diagonal matrix elements for the empirical residual interaction show a number of features suggestive of an underlying simplicity in the interaction of bound nucleons. Within experimental uncertainties (of about 10% for T=0 matrix elements) the monopole parts of the matrix elements are fit well with a simple A-0.75 dependence, and the data available to date do not reveal any significant monopole dependence on the quantum numbers of the interacting nucleons. The usefulness of scaling is suggested. Generally, diagonal matrix elements EJ( j1, j2) normalized by the extracted A-dependent monopole strength agree within expected experimental uncertainties whether derived from particle-particle or particle-hole multiples and whether extracted from the beginning or the end of a major shell. For values J≠0, the diagonal EJ( j2) matrix elements seem to follow two universal functions which depend on the semi-classical coupling angles θ 12, but are otherwise independent on j. For j1≠ j2 several “typical” functions ƒ(θ 12) can be constructed which fit subsets of the data and differ in a predictable way. The general features of the bound-nucleon interaction appear
NASA Astrophysics Data System (ADS)
Nakao, Shunsuke; Tang, Ping; Tang, Xiaochen; Clark, Christopher H.; Qi, Li; Seo, Eric; Asa-Awuku, Akua; Cocker, David
2013-04-01
Organic material density is a fundamental parameter in aerosol science, yet direct measurement is not readily available. This study investigates density and elemental ratios of secondary organic aerosol (SOA) formed by the oxidation of 22 different volatile organic compounds with a wide range of molecular size (C5˜C15) in an environmental chamber. Reactants with a larger number of carbons yielded SOA with lower density (e.g., β-caryophyllene SOA: 1.22 g cm-3) compared with smaller ones (e.g., phenol SOA: 1.43 g cm-3) consistent with different extents of oxidation of the parent molecule. A recent study proposed a semi-empirical relationship between elemental ratios (O/C and H/C) and organic material density (Kuwata et al., 2012). The prediction method therein is evaluated against the large experimental data set of this study acquired in the UC Riverside/CE-CERT environmental chamber. The predicted particle densities agree with experimental measurements within 12% as stated by Kuwata et al. (2012) except for C6 compounds (benzene, phenol, and catechol). Therefore, the range of application has been further extended to include anthropogenic (aromatic) systems. The effects of nitrogen and sulfur on the density prediction remain unclear.
Measurement of the CKM Matrix Elements |Vcb| and |Vub| at the B-factories
Menges, Wolfgang
2006-08-01
Recent results on inclusive and exclusive semileptonic B decays from B-factories are presented. The impact of these measurements on the determination of the CKM matrix elements |V{sub ub}| and |V{sub cb}| is discussed.
Can one measure nuclear matrix elements of neutrinoless double {beta} decay?
Rodin, Vadim; Faessler, Amand
2009-10-15
By making use of the isospin conservation by strong interaction, the Fermi 0{nu}{beta}{beta} nuclear matrix element M{sub F}{sup 0{nu}} is transformed to acquire the form of an energy-weighted double Fermi transition matrix element. This useful representation allows reconstruction of the total M{sub F}{sup 0{nu}} provided a small isospin-breaking Fermi matrix element between the isobaric analog state in the intermediate nucleus and the ground state of the daughter nucleus could be measured, e.g., by charge-exchange reactions. Such a measurement could set a scale for the 0{nu}{beta}{beta} nuclear matrix elements and help to discriminate between the different nuclear structure models in which calculated M{sub F}{sup 0{nu}} may differ by as much as a factor of 5 (that translates to about 20% difference in the total M{sup 0{nu}})
NASA Astrophysics Data System (ADS)
Moynier, F.; Pringle, E.; Hezel, D.
2015-07-01
The variations of Zn isotope ratios among carbonaceous chondrites show that the volatile element depletion in solar system material occurred in the solar nebula. We will also present the Zn isotopic composition of chondrules and matrix from carbonaceous chondrites.
Calculation of Radiative Corrections to E1 matrix elements in the Neutral Alkalis
Sapirstein, J; Cheng, K T
2004-09-28
Radiative corrections to E1 matrix elements for ns-np transitions in the alkali metal atoms lithium through francium are evaluated. They are found to be small for the lighter alkalis but significantly larger for the heavier alkalis, and in the case of cesium much larger than the experimental accuracy. The relation of the matrix element calculation to a recent decay rate calculation for hydrogenic ions is discussed, and application of the method to parity nonconservation in cesium is described.
Construct order parameters from the reduced density matrix spectra
Gu, Shi-Jian; Yu, Wing Chi; Lin, Hai-Qing
2013-09-15
In this paper, we try to establish a connection between a quantum information concept, i.e., the mutual information, and the conventional order parameter in condensed matter physics. We show that non-vanishing mutual information between two subsystems separated by a long distance means the existence of long-range orders in the system. By analyzing the spectra of the reduced density matrices that are used to calculate the mutual information, we show how to derive the local order operators that identify various ordered phases in condensed matter physics. -- Highlights: •Discussed the relation between long-range order and the mutual information (MI). •Pointed out how to check the existence of long-range order from MI. •Proposed a scheme to derive the diagonal and off-diagonal order parameter. •Gave three examples to show the effectiveness of the scheme.
Hedegård, Erik Donovan Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard
2015-06-14
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.
NASA Technical Reports Server (NTRS)
Bhatt, Ramakrishna T.; Kiser, Lames D.
1990-01-01
The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed.
Bhatt, R.T.; Kiser, L.D.
1990-08-01
The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed. 18 refs.
Willey, P; Galloway, A; Snyder, L
1997-12-01
The interpretation of archaeologically-derived skeletal series is dependent on the elements and portions of elements preserved for examination. Bone and bone portion survival is affected by factors, both intrinsic and extrinsic to the elements themselves, that influence deterioration and preservation. Among the intrinsic variables, the density of the element and element portion are particularly important with respect to the degree of preservation. Recently reported bone mineral density values from a contemporary human sample are compared to the survival of prehistoric limb bones of the Crow Creek specimens, a fourteenth-century massacre skeletal series. The contemporary density values are positively correlated with Crow Creek element and element portion survival. Two calculations of bone mineral density, however, are more closely related to preservation than a third. Such density information has implications for assessing minimum number of elements and individuals and documenting taphonomic processes. PMID:9453699
Mesh refinement in finite element analysis by minimization of the stiffness matrix trace
NASA Technical Reports Server (NTRS)
Kittur, Madan G.; Huston, Ronald L.
1989-01-01
Most finite element packages provide means to generate meshes automatically. However, the user is usually confronted with the problem of not knowing whether the mesh generated is appropriate for the problem at hand. Since the accuracy of the finite element results is mesh dependent, mesh selection forms a very important step in the analysis. Indeed, in accurate analyses, meshes need to be refined or rezoned until the solution converges to a value so that the error is below a predetermined tolerance. A-posteriori methods use error indicators, developed by using the theory of interpolation and approximation theory, for mesh refinements. Some use other criterions, such as strain energy density variation and stress contours for example, to obtain near optimal meshes. Although these methods are adaptive, they are expensive. Alternatively, a priori methods, until now available, use geometrical parameters, for example, element aspect ratio. Therefore, they are not adaptive by nature. An adaptive a-priori method is developed. The criterion is that the minimization of the trace of the stiffness matrix with respect to the nodal coordinates, leads to a minimization of the potential energy, and as a consequence provide a good starting mesh. In a few examples the method is shown to provide the optimal mesh. The method is also shown to be relatively simple and amenable to development of computer algorithms. When the procedure is used in conjunction with a-posteriori methods of grid refinement, it is shown that fewer refinement iterations and fewer degrees of freedom are required for convergence as opposed to when the procedure is not used. The mesh obtained is shown to have uniform distribution of stiffness among the nodes and elements which, as a consequence, leads to uniform error distribution. Thus the mesh obtained meets the optimality criterion of uniform error distribution.
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions
NASA Astrophysics Data System (ADS)
Angeli, C.; Cimiraglia, R.
2005-09-01
A symbolic program performing the Formal Reduction of Density Operators (FRODO) has been developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme. The program is illustrated making use of two meaningful examples. Program summaryTitle of program:FRODO Catalogue identifier:ADVY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer:Any computer on which the MuPAD computer algebra system can be installed Operating systems under which the program has been tested:Linux Programming language used:MuPAD vs. 2.5.3 for Linux No. of lines in distributed program, including test data, etc.:3939 No. of bytes in distributed program, including test data, etc.:19 661 Distribution format:tar.gz Nature of physical problem: In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICF) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The formulation of such matrix elements is quite cumbersome and a computer algebra system like MuPAD appears ideally suited to perform such a task. Method of solution: The method adopted consists in successively eliminating all occurrences of inactive orbital indices (core and virtual) from the products of excitation operators which appear in the definition of the ICF's and in the electronic Hamiltonian expressed in the second quantization formalism. Restrictions due to the complexity of the problem: The program is limited to no more than doubly excited ICF's.
Elemental: a new framework for distributed memory dense matrix computations.
Romero, N.; Poulson, J.; Marker, B.; Hammond, J.; Van de Geijn, R.
2012-02-14
Parallelizing dense matrix computations to distributed memory architectures is a well-studied subject and generally considered to be among the best understood domains of parallel computing. Two packages, developed in the mid 1990s, still enjoy regular use: ScaLAPACK and PLAPACK. With the advent of many-core architectures, which may very well take the shape of distributed memory architectures within a single processor, these packages must be revisited since the traditional MPI-based approaches will likely need to be extended. Thus, this is a good time to review lessons learned since the introduction of these two packages and to propose a simple yet effective alternative. Preliminary performance results show the new solution achieves competitive, if not superior, performance on large clusters.
Bartkiewicz, Karol; Černoch, Antonín; Lemr, Karel; Miranowicz, Adam
2016-01-01
In standard optical tomographic methods, the off-diagonal elements of a density matrix ρ are measured indirectly. Thus, the reconstruction of ρ, even if it is based on linear inversion, typically magnifies small errors in the experimental data. Recently, an optimal tomography solution measuring all the elements of ρ one-by-one without error magnification has been theoretically proposed. We implemented this method for two-qubit polarization states. For comparison, we also experimentally implemented other well-known tomographic protocols, either based solely on local measurements (of, e.g., the Pauli operators and James-Kwiat-Munro-White projectors) or with mutually unbiased bases requiring both local and global measurements. We reconstructed seventeen separable, partially and maximally entangled two-qubit polarization states. Our experiments show that our method has the highest stability against errors in comparison to other quantum tomographies. In particular, we demonstrate that each optimally-reconstructed state is embedded in an uncertainty circle of the smallest radius, both in terms of trace distance and disturbance. We explain how to experimentally estimate uncertainty radii for all the implemented tomographies and show that, for each reconstructed state, the relevant uncertainty circles intersect indicating the approximate location of the corresponding physical density matrix. PMID:26792194
Matrix elements and duality for type 2 unitary representations of the Lie superalgebra gl(m|n)
Werry, Jason L.; Gould, Mark D.; Isaac, Phillip S.
2015-12-15
The characteristic identity formalism discussed in our recent articles is further utilized to derive matrix elements of type 2 unitary irreducible gl(m|n) modules. In particular, we give matrix element formulae for all gl(m|n) generators, including the non-elementary generators, together with their phases on finite dimensional type 2 unitary irreducible representations which include the contravariant tensor representations and an additional class of essentially typical representations. Remarkably, we find that the type 2 unitary matrix element equations coincide with the type 1 unitary matrix element equations for non-vanishing matrix elements up to a phase.
Matrix elements and duality for type 2 unitary representations of the Lie superalgebra gl(m|n)
NASA Astrophysics Data System (ADS)
Werry, Jason L.; Gould, Mark D.; Isaac, Phillip S.
2015-12-01
The characteristic identity formalism discussed in our recent articles is further utilized to derive matrix elements of type 2 unitary irreducible gl(m|n) modules. In particular, we give matrix element formulae for all gl(m|n) generators, including the non-elementary generators, together with their phases on finite dimensional type 2 unitary irreducible representations which include the contravariant tensor representations and an additional class of essentially typical representations. Remarkably, we find that the type 2 unitary matrix element equations coincide with the type 1 unitary matrix element equations for non-vanishing matrix elements up to a phase.
Electron scattering from large molecules: a 3d finite element R-matrix approach
NASA Astrophysics Data System (ADS)
Tonzani, Stefano; Greene, Chris H.
2005-05-01
To solve the Schr"odinger equation for scattering of a low energy electron from a molecule, we present a three-dimensional finite element R-matrix method [S. Tonzani and C. H. Greene, J. Chem. Phys. 122 01411, (2005)]. Using the static exchange and local density approximations, we can use directly the molecular potentials extracted from ab initio codes (GAUSSIAN 98 in the work described here). A local polarization potential based on density functional theory [F. A. Gianturco and A. Rodriguez-Ruiz, Phys. Rev. A 47, 1075 (1993)] approximately describes the long range attraction to the molecular target induced by the scattering electron without adjustable parameters. We have used this approach successfully in calculations of cross sections for small and medium sized molecules (like SF6, XeF6, C60 and Uracil). This method will be useful to treat the electron-induced dynamics of extended molecular systems, possibly of biological interest, where oth er more complex ab initio methods are difficult to apply.
The effects of finite element grid density on model correlation and damage detection of a bridge
Simmermacher, T.; Mayes, R.L.; Reese, G.M.; James, G.H.; Zimmerman, D.C.
1995-12-31
Variation of model size as determined by grid density is studied for both model refinement and damage detection. In model refinement 3 it is found that a large model with a fine grid is preferable in order to achieve a reasonable correlation between the experimental response and the finite element model. A smaller model falls victim to the inaccuracies of the finite element method. As the grid become increasing finer, the FE method approaches an accurate representation. In damage detection the FE method is only a starting point. The model is refined with a matrix method which doesn`t retain the FE approximation, therefore a smaller model that captures most of the dynamics of the structure can be used and is preferable.
Use of R-matrix theory in light element evaluations
Hale, G.M.
1992-12-31
R-matrix theory is a general framework for describing nuclear reactions (neutron- and charged-particle-induced) that is particularly well-suited for including resonances. We will review some unconventional properties of resonances that arise from this theory, including non-Breit-Wigner (BW) resonances and shadow poles, and discuss their physical consequences. Examples will be given from the analyses of several light systems that have been used in ENDF evaluations, including {sup 4}He, {sup 5}He, {sup 15}N, and {sup 17}O. The resonances in the helium systems tend to be significantly non-BW in character, while almost all the resonances in {sup 15}N and {sup 17}O are Breit-Wigner. An interesting exception in the case of {sup 15}N indicates that some of the sub-threshold levels that have been assumed to be bound might be virtual. We find that fitting data from all possible reactions simultaneously results in level schemes for the compound systems that differ in some cases significantly from the ``accepted`` published level information.
Matrix exponentials, SU(N) group elements, and real polynomial roots
NASA Astrophysics Data System (ADS)
Van Kortryk, T. S.
2016-02-01
The exponential of an N × N matrix can always be expressed as a matrix polynomial of order N - 1. In particular, a general group element for the fundamental representation of SU(N) can be expressed as a matrix polynomial of order N - 1 in a traceless N × N hermitian generating matrix, with polynomial coefficients consisting of elementary trigonometric functions dependent on N - 2 invariants in addition to the group parameter. These invariants are just angles determined by the direction of a real N-vector whose components are the eigenvalues of the hermitian matrix. Equivalently, the eigenvalues are given by projecting the vertices of an (" separators=" N - 1 ) -simplex onto a particular axis passing through the center of the simplex. The orientation of the simplex relative to this axis determines the angular invariants and hence the real eigenvalues of the matrix.
A Matrix Model for Reliability of a Cold-Standby system with Identical Repairable Elements
NASA Astrophysics Data System (ADS)
Farahpour, Peyman; Mahshid, Kamrouz; Sharifi, Mani; Palizban, Aidin
2011-09-01
In this paper we studied a cold standby system with n identical constant failure rate repairable elements. The system has m repairmen and each repairman only works on the one failed element. After failings one element, another element replace immediately. The failure and repair rate of each element is constant as λ, μ. At first a matrix model presented to determine the state of the system. Then we establish the differential equations between the states of the system and finally with a numerical example, we illustrate the method of solving the equations. This paper divided to five main parts, we present some studies about the redundancy allocation and the marcovian models in the introduction. In the second part introduce the system description. In the third part differential equations of the system have been presented in a matrix. A numerical example presented in the 4th part to illustrated how to work with these equations. Last parts we deal with conclusion and future studies.
Matrix sublimation method for the formation of high-density amorphous ice
NASA Astrophysics Data System (ADS)
Kouchi, A.; Hama, T.; Kimura, Y.; Hidaka, H.; Escribano, R.; Watanabe, N.
2016-08-01
A novel method for the formation of amorphous ice involving matrix sublimation has been developed. A CO-rich CO:H2O mixed ice was deposited at 8-10 K under ultra-high vacuum condition, which was then allowed to warm. After the sublimation of matrix CO at 35 K, amorphous ice remained. The amorphous ice formed exhibits a highly porous microscale texture; however, it also rather exhibits a density similar to that of high-density amorphous ice formed under high pressure. Furthermore, unlike conventional vapor-deposited amorphous ice, the amorphous ice is stable up to 140 K, where it transforms directly to cubic ice Ic.
Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants
NASA Astrophysics Data System (ADS)
Utsuno, Yutaka; Shimizu, Noritaka; Otsuka, Takaharu; Abe, Takashi
2013-01-01
We present an efficient numerical method for computing Hamiltonian matrix elements between non-orthogonal Slater determinants, focusing on the most time-consuming component of the calculation that involves a sparse array. In the usual case where many matrix elements should be calculated, this computation can be transformed into a multiplication of dense matrices. It is demonstrated that the present method based on the matrix-matrix multiplication attains ˜80% of the theoretical peak performance measured on systems equipped with modern microprocessors, a factor of 5-10 better than the normal method using indirectly indexed arrays to treat a sparse array. The reason for such different performances is discussed from the viewpoint of memory access.
Edgar, Lowell T; Underwood, Clayton J; Guilkey, James E; Hoying, James B; Weiss, Jeffrey A
2014-01-01
Angiogenesis is regulated by the local microenvironment, including the mechanical interactions between neovessel sprouts and the extracellular matrix (ECM). However, the mechanisms controlling the relationship of mechanical and biophysical properties of the ECM to neovessel growth during sprouting angiogenesis are just beginning to be understood. In this research, we characterized the relationship between matrix density and microvascular topology in an in vitro 3D organ culture model of sprouting angiogenesis. We used these results to design and calibrate a computational growth model to demonstrate how changes in individual neovessel behavior produce the changes in vascular topology that were observed experimentally. Vascularized gels with higher collagen densities produced neovasculatures with shorter vessel lengths, less branch points, and reduced network interconnectivity. The computational model was able to predict these experimental results by scaling the rates of neovessel growth and branching according to local matrix density. As a final demonstration of utility of the modeling framework, we used our growth model to predict several scenarios of practical interest that could not be investigated experimentally using the organ culture model. Increasing the density of the ECM significantly reduced angiogenesis and network formation within a 3D organ culture model of angiogenesis. Increasing the density of the matrix increases the stiffness of the ECM, changing how neovessels are able to deform and remodel their surroundings. The computational framework outlined in this study was capable of predicting this observed experimental behavior by adjusting neovessel growth rate and branching probability according to local ECM density, demonstrating that altering the stiffness of the ECM via increasing matrix density affects neovessel behavior, thereby regulated vascular topology during angiogenesis. PMID:24465500
NASA Astrophysics Data System (ADS)
Pang, Qian-Jun
2007-01-01
Using unitary transformations, this paper obtains the eigenvalues and the common eigenvector of Hamiltonian and a new-defined generalized angular momentum (Lz) for an electron confined in quantum dots under a uniform magnetic field (UMF) and a static electric field (SEF). It finds that the eigenvalue of Lz just stands for the expectation value of a usual angular momentum lz in the eigen-state. It first obtains the matrix density for this system via directly calculating a transfer matrix element of operator exp(-βH) in some representations with the technique of integral within an ordered products (IWOP) of operators, rather than via solving a Bloch equation. Because the quadratic homogeneity of potential energy is broken due to the existence of SEF, the virial theorem in statistical physics is not satisfactory for this system, which is confirmed through the calculation of thermal averages of physical quantities.
Quenched domain wall QCD with DBW2 gauge action toward nucleon decay matrix element calculation
NASA Astrophysics Data System (ADS)
Aoki, Yasumichi
2001-10-01
The domain wall fermion action is a promising way to control chiral symmetry in lattice gauge theory. By the good chiral symmetry of this approach even at finite lattice spacing, one is able to extract hadronic matrix elements, like kaon weak matrix elements, for which the symmetry is extremely important. Ordinary fermions with poor chiral symmetry make calculation difficult because of the large mixing of operators with different chiral structure. Even though the domain wall fermion action with the simple Wilson gauge action has a good chiral symmetry, one can further improve the symmetry by using a different gauge action. We take a non-perturbatively improved action, the DBW2 action of the QCD Taro group. Hadron masses are systematically examined for a range of parameters. Application to nucleon decay matrix element is also discussed.
Uncertainties in nuclear transition matrix elements of neutrinoless ββ decay
Rath, P. K.
2013-12-30
To estimate the uncertainties associated with the nuclear transition matrix elements M{sup (K)} (K=0ν/0N) for the 0{sup +} → 0{sup +} transitions of electron and positron emitting modes of the neutrinoless ββ decay, a statistical analysis has been performed by calculating sets of eight (twelve) different nuclear transition matrix elements M{sup (K)} in the PHFB model by employing four different parameterizations of a Hamiltonian with pairing plus multipolar effective two-body interaction and two (three) different parameterizations of Jastrow short range correlations. The averages in conjunction with their standard deviations provide an estimate of the uncertainties associated the nuclear transition matrix elements M{sup (K)} calculated within the PHFB model, the maximum of which turn out to be 13% and 19% owing to the exchange of light and heavy Majorana neutrinos, respectively.
B(s) 0-mixing matrix elements from lattice QCD for the Standard Model and beyond
NASA Astrophysics Data System (ADS)
Bazavov, A.; Bernard, C.; Bouchard, C. M.; Chang, C. C.; DeTar, C.; Du, Daping; El-Khadra, A. X.; Freeland, E. D.; Gámiz, E.; Gottlieb, Steven; Heller, U. M.; Kronfeld, A. S.; Laiho, J.; Mackenzie, P. B.; Neil, E. T.; Simone, J.; Sugar, R.; Toussaint, D.; Van de Water, R. S.; Zhou, Ran; Fermilab Lattice; MILC Collaborations
2016-06-01
We calculate—for the first time in three-flavor lattice QCD—the hadronic matrix elements of all five local operators that contribute to neutral B0- and Bs-meson mixing in and beyond the Standard Model. We present a complete error budget for each matrix element and also provide the full set of correlations among the matrix elements. We also present the corresponding bag parameters and their correlations, as well as specific combinations of the mixing matrix elements that enter the expression for the neutral B -meson width difference. We obtain the most precise determination to date of the SU(3)-breaking ratio ξ =1.206 (18 )(6 ), where the second error stems from the omission of charm-sea quarks, while the first encompasses all other uncertainties. The threefold reduction in total uncertainty, relative to the 2013 Flavor Lattice Averaging Group results, tightens the constraint from B mixing on the Cabibbo-Kobayashi-Maskawa (CKM) unitarity triangle. Our calculation employs gauge-field ensembles generated by the MILC Collaboration with four lattice spacings and pion masses close to the physical value. We use the asqtad-improved staggered action for the light-valence quarks and the Fermilab method for the bottom quark. We use heavy-light meson chiral perturbation theory modified to include lattice-spacing effects to extrapolate the five matrix elements to the physical point. We combine our results with experimental measurements of the neutral B -meson oscillation frequencies to determine the CKM matrix elements |Vt d|=8.00 (34 )(8 )×10-3, |Vt s|=39.0 (1.2 )(0.4 )×10-3, and |Vt d/Vt s|=0.2052 (31 )(10 ), which differ from CKM-unitarity expectations by about 2 σ . These results and others from flavor-changing-neutral currents point towards an emerging tension between weak processes that are mediated at the loop and tree levels.
Kinetic equations for a density matrix describing nonlinear effects in spectral line wings
Parkhomenko, A. I. Shalagin, A. M.
2011-11-15
Kinetic quantum equations are derived for a density matrix with collision integrals describing nonlinear effects in spectra line wings. These equations take into account the earlier established inequality of the spectral densities of Einstein coefficients for absorption and stimulated radiation emission by a two-level quantum system in the far wing of a spectral line in the case of frequent collisions. The relationship of the absorption and stimulated emission probabilities with the characteristics of radiation and an elementary scattering event is found.
Calculation of radiative corrections to E1 matrix elements in the neutral alkali metals
Sapirstein, J.; Cheng, K.T.
2005-02-01
Radiative corrections to E1 matrix elements for ns-np transitions in the alkali-metal atoms lithium through francium are evaluated. They are found to be small for the lighter alkali metals but significantly larger for the heavier alkali metals, and in the case of cesium much larger than the experimental accuracy. The relation of the matrix element calculation to a recent decay rate calculation for hydrogenic ions is discussed, and application of the method to parity nonconservation in cesium is described.
Matrix elements for type 1 unitary irreducible representations of the Lie superalgebra gl(m|n)
Gould, Mark D.; Isaac, Phillip S.; Werry, Jason L.
2014-01-15
Using our recent results on eigenvalues of invariants associated to the Lie superalgebra gl(m|n), we use characteristic identities to derive explicit matrix element formulae for all gl(m|n) generators, particularly non-elementary generators, on finite dimensional type 1 unitary irreducible representations. We compare our results with existing works that deal with only subsets of the class of type 1 unitary representations, all of which only present explicit matrix elements for elementary generators. Our work therefore provides an important extension to existing methods, and thus highlights the strength of our techniques which exploit the characteristic identities.
Quantum Monte Carlo calculations of electroweak transition matrix elements in A=6,7 nuclei
Pervin, Muslema; Pieper, Steven C.; Wiringa, R. B.
2007-12-15
Green's function Monte Carlo (GFMC) calculations of magnetic dipole, electric quadrupole, Fermi, and Gamow-Teller transition matrix elements are reported for A=6,7 nuclei. The matrix elements are extrapolated from mixed estimates that bracket the relevant electroweak operator between variational Monte Carlo (VMC) and GFMC propagated wave functions. Because they are off-diagonal terms, two mixed estimates are required for each transition, with a VMC initial (final) state paired with a GFMC final (initial) state. The realistic Argonne v{sub 18} two-nucleon and Illinois-2 three-nucleon interactions are used to generate the nuclear states. In most cases we find good agreement with experimental data.
Analytic matrix elements for the two-electron atomic basis with logarithmic terms
Liverts, Evgeny Z.; Barnea, Nir
2014-08-01
The two-electron problem for the helium-like atoms in S-state is considered. The basis containing the integer powers of ln r, where r is a radial variable of the Fock expansion, is studied. In this basis, the analytic expressions for the matrix elements of the corresponding Hamiltonian are presented. These expressions include only elementary and special functions, what enables very fast and accurate computation of the matrix elements. The decisive contribution of the correct logarithmic terms to the behavior of the two-electron wave function in the vicinity of the triple-coalescence point is reaffirmed.
LIBS Detection of Heavy Metal Elements in Liquid Solutions by Using Wood Pellet as Sample Matrix
NASA Astrophysics Data System (ADS)
Wen, Guanhong; Sun, Duixiong; Su, Maogen; Dong, Chenzhong
2014-06-01
Laser-induced breakdown spectroscopy (LIBS) has been applied to the analysis of heavy metals in liquid samples. A new approach was presented to lower the limit of detection (LOD) and minimize the sample matrix effects, in which dried wood pellets absorbed the given amounts of Cr standard solutions and then were baked because they have stronger and rapid absorption properties for liquid samples as well as simple elemental compositions. In this work, we have taken a typical heavy metal Cr element as an example, and investigated the spectral feasibility of Cr solutions and dried wood pellets before and after absorbing Cr solutions at the same experimental conditions. The results were demonstrated to successfully produce a superior analytical response for heavy metal elements by using wood pellet as sample matrix according to the obtained LOD of 0.07 ppm for Cr element in solutions.
Density-matrix Chern insulators: Finite-temperature generalization of topological insulators
NASA Astrophysics Data System (ADS)
Rivas, A.; Viyuela, O.; Martin-Delgado, M. A.
2013-10-01
Thermal noise can destroy topological insulators (TI). However, we demonstrate how TIs can be made stable in dissipative systems. To that aim, we introduce the notion of band Liouvillian as the dissipative counterpart of band Hamiltonian, and show a method to evaluate the topological order of its steady state. This is based on a generalization of the Chern number valid for general mixed states (referred to as density-matrix Chern value), which witnesses topological order in a system coupled to external noise. Additionally, we study its relation with the electrical conductivity at finite temperature, which is not a topological property. Nonetheless, the density-matrix Chern value represents the part of the conductivity which is topological due to the presence of quantum mixed edge states at finite temperature. To make our formalism concrete, we apply these concepts to the two-dimensional Haldane model in the presence of thermal dissipation, but our results hold for arbitrary dimensions and density matrices.
Finite-Element Z-Matrix Calculation of Electron-N2 Collisions
NASA Technical Reports Server (NTRS)
Huo, Winifred M.; Dateo, Christopher E.
1999-01-01
The finite element Z-matrix method has been applied in a multichannel study of e-N2 Collisions for electron energies from threshold to 30 eV. General agreement is obtained comparing with existing experimental and theoretical data. Some discrepancies are also found.
Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum
NASA Astrophysics Data System (ADS)
Joyce, Tennesse; Varga, Kálmán
2016-05-01
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.
Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas
Pernal, Katarzyna
2010-05-15
We propose a method that employs functionals of the one-electron reduced density matrix (density matrix) to capture long-range effects of electron correlation. The complementary short-range regime is treated with density functionals. In an effort to find approximations for the long-range density-matrix functional, a modified power functional is applied to the homogeneous electron gas with Coulomb interactions replaced by their corresponding long-range counterparts. For the power {beta}=1/2 and the range-separation parameter {omega}=1/r{sub s}, the functional reproduces the correlation and the kinetic correlation energies with a remarkable accuracy for intermediate and large values of r{sub s}. Analysis of the Euler equation corresponding to this functional reveals correct r{sub s} expansion of the correlation energy in the limit of large r{sub s}. The first expansion coefficient is in very good agreement with that obtained from the modified Wigner-Seitz model.
NASA Astrophysics Data System (ADS)
Angeli, C.; Cimiraglia, R.
2013-02-01
A symbolic program performing the Formal Reduction of Density Operators (FRODO), formerly developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme, has been rewritten in Mathematica. New version : A program summaryProgram title: FRODO Catalogue identifier: ADV Y _v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVY_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3878 No. of bytes in distributed program, including test data, etc.: 170729 Distribution format: tar.gz Programming language: Mathematica Computer: Any computer on which the Mathematica computer algebra system can be installed Operating system: Linux Classification: 5 Catalogue identifier of previous version: ADV Y _v1_0 Journal reference of previous version: Comput. Phys. Comm. 171(2005)63 Does the new version supersede the previous version?: No Nature of problem. In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICFs) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The previous formulation of such matrix elements in the MuPAD computer algebra system, has been rewritten using Mathematica. Solution method: The method adopted consists in successively eliminating all occurrences of inactive orbital indices (core and virtual) from the products of excitation operators which appear in the definition of the ICFs and in the electronic Hamiltonian expressed in the second quantization formalism. Reasons for new version: Some years ago we published in this journal a couple of papers [1, 2
NASA Astrophysics Data System (ADS)
Angeli, C.; Cimiraglia, R.
2013-02-01
A symbolic program performing the Formal Reduction of Density Operators (FRODO), formerly developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme, has been rewritten in Mathematica. New version : A program summaryProgram title: FRODO Catalogue identifier: ADV Y _v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVY_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3878 No. of bytes in distributed program, including test data, etc.: 170729 Distribution format: tar.gz Programming language: Mathematica Computer: Any computer on which the Mathematica computer algebra system can be installed Operating system: Linux Classification: 5 Catalogue identifier of previous version: ADV Y _v1_0 Journal reference of previous version: Comput. Phys. Comm. 171(2005)63 Does the new version supersede the previous version?: No Nature of problem. In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICFs) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The previous formulation of such matrix elements in the MuPAD computer algebra system, has been rewritten using Mathematica. Solution method: The method adopted consists in successively eliminating all occurrences of inactive orbital indices (core and virtual) from the products of excitation operators which appear in the definition of the ICFs and in the electronic Hamiltonian expressed in the second quantization formalism. Reasons for new version: Some years ago we published in this journal a couple of papers [1, 2
NASA Astrophysics Data System (ADS)
Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi
2013-07-01
We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.
NASA Astrophysics Data System (ADS)
Lemieux, M.-A.; Tremblay, A.-M. S.
1987-07-01
It is shown that various numerical methods to compute densities of states, projected densities of states (relevant for light scattering spectra), electrical or elastic properties of disordered media can all be considered as special cases of a general approach to these problems. This approach is based on a recursive evaluation of a generating function which in appropriate limits reduces, for example, to the approach based on the negative-eigenvalue theorem or to Gaussian elimination optimized for symmetric sparse matrices. The approach is simple and systematic. It also leads to an alternate proof of the negative-eigenvalue theorem. The general formalism and various special cases are discussed in detail. Comparisons with other methods such as the transfer-matrix, conjugate-gradient, and Haydock-Lanczos methods are provided.
Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis
Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang
2016-01-01
An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective. PMID:26762972
Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis
NASA Astrophysics Data System (ADS)
Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang
2016-01-01
An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective.
Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis.
Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang
2016-01-01
An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective. PMID:26762972
Effect of element density on the NASTRAN calculated mechanical and thermal stresses of a spar
NASA Technical Reports Server (NTRS)
Jenkins, J. M.
1979-01-01
A NASTRAN model of a spar was examined to determine the sensitivity of calculated axial thermal stresses and bending stresses to changes in element density of the model. The thermal stresses calculated with three different element densities resulted in drastically differing values. The position of the constraint also significantly affected the value of the calculated thermal stresses. Mechanical stresses calculated from an applied loading were insensitive to element density.
Roemelt, Michael
2015-07-28
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.
NASA Astrophysics Data System (ADS)
Roemelt, Michael
2015-07-01
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.
Roemelt, Michael
2015-07-28
Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method. PMID:26233112
Computational difficulty of global variations in the density matrix renormalization group.
Eisert, J
2006-12-31
The density matrix renormalization group approach is arguably the most successful method to numerically find ground states of quantum spin chains. It amounts to iteratively locally optimizing matrix-product states, aiming at better and better approximating the true ground state. To date, both a proof of convergence to the globally best approximation and an assessment of its complexity are lacking. Here we establish a result on the computational complexity of an approximation with matrix-product states: The surprising result is that when one globally optimizes over several sites of local Hamiltonians, avoiding local optima, one encounters in the worst case a computationally difficult NP-hard problem (hard even in approximation). The proof exploits a novel way of relating it to binary quadratic programming. We discuss intriguing ramifications on the difficulty of describing quantum many-body systems. PMID:17280410
Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory.
Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole
2016-06-14
We consider necessary conditions for the one-body reduced density matrix (1RDM) to correspond to a triplet wave function of a two-electron system. The conditions concern the occupation numbers and are different for the high spin projections, Sz = ±1, and the Sz = 0 projection. Hence, they can be used to test if an approximate 1RDM functional yields the same energies for both projections. We employ these conditions in reduced density matrix functional theory calculations for the triplet excitations of two-electron systems. In addition, we propose that these conditions can be used in the calculation of triplet states of systems with more than two electrons by restricting the active space. We assess this procedure in calculations for a few atomic and molecular systems. We show that the quality of the optimal 1RDMs improves by applying the conditions in all the cases we studied. PMID:27171683
NASA Astrophysics Data System (ADS)
Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong
2009-11-01
The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.
NASA Astrophysics Data System (ADS)
Haxton, Wick; Lunardini, Cecilia
2008-09-01
Semi-leptonic electroweak interactions in nuclei—such as β decay, μ capture, charged- and neutral-current neutrino reactions, and electron scattering—are described by a set of multipole operators carrying definite parity and angular momentum, obtained by projection from the underlying nuclear charge and three-current operators. If these nuclear operators are approximated by their one-body forms and expanded in the nucleon velocity through order |p→|/M, where p→ and M are the nucleon momentum and mass, a set of seven multipole operators is obtained. Nuclear structure calculations are often performed in a basis of Slater determinants formed from harmonic oscillator orbitals, a choice that allows translational invariance to be preserved. Harmonic-oscillator single-particle matrix elements of the multipole operators can be evaluated analytically and expressed in terms of finite polynomials in q, where q is the magnitude of the three-momentum transfer. While results for such matrix elements are available in tabular form, with certain restriction on quantum numbers, the task of determining the analytic form of a response function can still be quite tedious, requiring the folding of the tabulated matrix elements with the nuclear density matrix, and subsequent algebra to evaluate products of operators. Here we provide a Mathematica script for generating these matrix elements, which will allow users to carry out all such calculations by symbolic manipulation. This will eliminate the errors that may accompany hand calculations and speed the calculation of electroweak nuclear cross sections and rates. We illustrate the use of the new script by calculating the cross sections for charged- and neutral-current neutrino scattering in 12C. Program summaryProgram title: SevenOperators Catalogue identifier: AEAY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland
Computation of the high temperature Coulomb density matrix in periodic boundary conditions
NASA Astrophysics Data System (ADS)
Militzer, B.
2016-07-01
The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order τ2, where τ is the step size in the imaginary time. Here we present a method for systems with Coulomb interactions in periodic boundary conditions that consistently treats the all interactions with the same level of accuracy. It is shown that this leads to a more accurate high temperature solution of the Bloch equation. The method is applied to many-body simulation and tests for the isolated hydrogen atom and molecule are presented.
$$B^0_{(s)}$$-mixing matrix elements from lattice QCD for the Standard Model and beyond
Bazavov, A.; Bernard, C.; Bouchard, C. M.; Chang, C. C.; DeTar, C.; Du, Daping; El-Khadra, A. X.; Freeland, E. D.; Gamiz, E.; Gottlieb, Steven; et al
2016-06-28
We calculate—for the first time in three-flavor lattice QCD—the hadronic matrix elements of all five local operators that contribute to neutral B0- and Bs-meson mixing in and beyond the Standard Model. We present a complete error budget for each matrix element and also provide the full set of correlations among the matrix elements. We also present the corresponding bag parameters and their correlations, as well as specific combinations of the mixing matrix elements that enter the expression for the neutral B-meson width difference. We obtain the most precise determination to date of the SU(3)-breaking ratio ξ=1.206(18)(6), where the second errormore » stems from the omission of charm-sea quarks, while the first encompasses all other uncertainties. The threefold reduction in total uncertainty, relative to the 2013 Flavor Lattice Averaging Group results, tightens the constraint from B mixing on the Cabibbo-Kobayashi-Maskawa (CKM) unitarity triangle. Our calculation employs gauge-field ensembles generated by the MILC Collaboration with four lattice spacings and pion masses close to the physical value. We use the asqtad-improved staggered action for the light-valence quarks and the Fermilab method for the bottom quark. We use heavy-light meson chiral perturbation theory modified to include lattice-spacing effects to extrapolate the five matrix elements to the physical point. We combine our results with experimental measurements of the neutral B-meson oscillation frequencies to determine the CKM matrix elements |Vtd| = 8.00(34)(8)×10-3, |Vts| = 39.0(1.2)(0.4)×10-3, and |Vtd/Vts| = 0.2052(31)(10), which differ from CKM-unitarity expectations by about 2σ. In addition, these results and others from flavor-changing-neutral currents point towards an emerging tension between weak processes that are mediated at the loop and tree levels.« less
Derivation of the density matrix of a single photon produced in parametric down-conversion
Kolenderski, Piotr; Wasilewski, Wojciech
2009-07-15
We discuss an effective numerical method of density matrix determination of fiber coupled single photon generated in process of spontaneous parametric down conversion in type I noncollinear configuration. The presented theory has been successfully applied in case of source utilized to demonstrate the experimental characterization of spectral state of single photon, what was reported in Wasilewski, Kolenderski, and Frankowski [Phys. Rev. Lett. 99, 123601 (2007)].
Matrix density effects on the mechanical properties of SiC/RBSN composites
NASA Technical Reports Server (NTRS)
Bhatt, Ramakrishna T.; Kiser, James D.
1990-01-01
The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed.
Bubin, Sergiy; Adamowicz, Ludwik
2006-06-14
In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programmed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation. PMID:16784284
NASA Technical Reports Server (NTRS)
Caruso, J. J.; Trowbridge, D.; Chamis, C. C.
1989-01-01
The mechanics of materials approach (definition of E, G, Nu, and Alpha) and the finite element method are used to explore the effects of partial bonding and fiber fracture on the behavior of high temperature metal matrix composites. Composite ply properties are calculated for various degrees of disbonding to evaluate the sensitivity of these properties to the presence of fiber/matrix disbonding and fiber fracture. The mechanics of materials approach allows for the determination of the basic ply material properties needed for design/analysis of composites. The finite element method provides the necessary structural response (forces and displacements) for the mechanics of materials equations. Results show that disbonding of fractured fibers affect only E sub (111) and alpha sub (111) significantly.
NASA Technical Reports Server (NTRS)
Caruso, J. J.; Chamis, C. C.; Trowbridge, D.
1989-01-01
The mechanics of materials approach (definition of E, G, nu, and alpha) and the finite element method are used to explore the effects of partial bonding and fiber fracture on the behavior of high temperature metal matrix composites. Composite ply properties are calculated for various degrees of disbonding to evaluate the sensitivity of these properties to the presence of fiber/matrix disbonding and fiber fracture. The mechanics of materials approach allows for the determination of the basic ply material properties needed for design/analysis of composites. The finite element method provides the necessary structural response (forces and displacements) for the mechanics of materials equations. Results show that disbonding of fractured fibers affect only E-l(11) and alpha-l(11) significantly.
Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.
Harris, Frank E
2016-05-28
Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators. PMID:27250282
Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions
NASA Astrophysics Data System (ADS)
Harris, Frank E.
2016-05-01
Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.
T -dual Ramond-Ramond couplings on D-branes from S -matrix elements
NASA Astrophysics Data System (ADS)
Babaei Velni, Komeil
2016-03-01
Using the linear T -dual Ward identity associated with the NS-NS B-field or two Neveu-Schwarz B-fields (NSNS) gauge transformations, some Ramond-Ramond (RR) couplings on Dp -branes have been found at order O (α'2) . We examine the C(p -1 ) couplings with the S -matrix elements of one RR, one graviton and one antisymmetric B-field vertex operator. We find the consistency of T -dual S -matrix elements and explicit results of scattering string amplitude and show that the string amplitude reproduces these couplings as well as some other couplings. This illustration is found for C(p -3 ) couplings in the literature, which is extended to the C(p -1 ) couplings in this paper.
Short-distance matrix elements for $D$-meson mixing for 2+1 lattice QCD
Chang, Chia Cheng
2015-01-01
We study the short-distance hadronic matrix elements for D-meson mixing with partially quenched N_{f} = 2+1 lattice QCD. We use a large set of the MIMD Lattice Computation Collaboration's gauge configurations with a^{2} tadpole-improved staggered sea quarks and tadpole-improved Lüscher-Weisz gluons. We use the a^{2} tadpole-improved action for valence light quarks and the Sheikoleslami-Wohlert action with the Fermilab interpretation for the valence charm quark. Our calculation covers the complete set of five operators needed to constrain new physics models for D-meson mixing. We match our matrix elements to the MS-NDR scheme evaluated at 3 GeV. We report values for the Beneke-Buchalla-Greub-Lenz-Nierste choice of evanescent operators.
NASA Technical Reports Server (NTRS)
Buehler, Martin G. (Inventor)
1988-01-01
A set of addressable test structures, each of which uses addressing schemes to access individual elements of the structure in a matrix, is used to test the quality of a wafer before integrated circuits produced thereon are diced, packaged and subjected to final testing. The electrical characteristic of each element is checked and compared to the electrical characteristic of all other like elements in the matrix. The effectiveness of the addressable test matrix is in readily analyzing the electrical characteristics of the test elements and in providing diagnostic information.
Finite-element grid improvement by minimization of stiffness matrix trace
NASA Technical Reports Server (NTRS)
Kittur, Madan G.; Huston, Ronald L.; Oswald, Fred B.
1987-01-01
A new and simple method of finite-element grid improvement is presented. The objective is to improve the accuracy of the analysis. The procedure is based on a minimization of the trace of the stiffness matrix. For a broad class of problems this minimization is seen to be equivalent to minimizing the potential energy. The method is illustrated with the classical tapered bar problem examined earlier by Prager and Masur. Identical results are obtained.
Finite-element grid improvement by minimization of stiffness matrix trace
NASA Technical Reports Server (NTRS)
Kittur, Madan G.; Huston, Ronald L.; Oswald, Fred B.
1989-01-01
A new and simple method of finite-element grid improvement is presented. The objective is to improve the accuracy of the analysis. The procedure is based on a minimization of the trace of the stiffness matrix. For a broad class of problems this minimization is seen to be equivalent to minimizing the potential energy. The method is illustrated with the classical tapered bar problem examined earlier by Prager and Masur. Identical results are obtained.
An improved method for extracting matrix elements from lattice three-point functions
C. Aubin, K. Orginos
2011-12-01
The extraction of matrix elements from baryon three-point functions is complicated by the fact that the signal-to-noise drops rapidly as a function of time. Using a previously discussed method to improve the signal-to-noise for lattice two-point functions, we use this technique to do so for lattice three-point functions, using electromagnetic form factors for the nucleon and Delta as an example.
Useful extremum principle for the variational calculation of matrix elements. II
NASA Technical Reports Server (NTRS)
Gerjuoy, E.; Rosenberg, L.; Spruch, L.
1975-01-01
Recent work (Gerjuoy et al., 1974) on variational principles for diagonal bound state matrix elements of arbitrary Hermitian operators is extended. In particular, it is shown that the previously derived minimum principle for the trial auxiliary function appearing in such variational principles can be constructed using a modified Hamiltonian possessing not heretofore recognized positive definite properties. Thus there is at least one alternative to the particular modified Hamiltonian on which the results of Gerjuoy et al. (1974) originally were based.
Closed expressions for matrix elements of the trigonometric Pöschl-Teller potential
NASA Astrophysics Data System (ADS)
Rey, Michaël; Michelot, Françoise
2010-10-01
Analytical matrix elements of the x ( n>0) and [[d/dx operators are derived using the eigenfunctions of the symmetric trigonometric Pöschl-Teller potential. The closed formulas are written in terms of Gauss hypergeometric functions and could be used in variational calculations to describe vibrational energy levels associated with bending modes. Multiprecision computational packages are considered in order to obtain an arbitrary level of precision.
D'Ariano, G M; Lo Presti, P
2001-05-01
Quantum operations describe any state change allowed in quantum mechanics, including the evolution of an open system or the state change due to a measurement. We present a general method based on quantum tomography for measuring experimentally the matrix elements of an arbitrary quantum operation. As input the method needs only a single entangled state. The feasibility of the technique for the electromagnetic field is shown, and the experimental setup is illustrated based on homodyne tomography of a twin beam. PMID:11328133
Nuclear Matrix Elements for two-neutrino DBD in Te isotopes
Bes, D. R.; Civitarese, O.
2009-11-09
Theoretical matrix elements, for the ground-state to ground-state two-neutrino double-beta-decay mode of {sup 128,130}Te isotopes, are calculated within a formalism which describes interactions between neutrons in a superfluid phase and protons in a normal phase. The model is basically a parameter-free one, since all relevant parameters are fixed from phenomenology. A comparison with the available experimental data is presented.
Two functions of the density matrix and their relation to the chemical bond
NASA Astrophysics Data System (ADS)
Schmider, Hartmut L.; Becke, Axel D.
2002-02-01
We examine and compare two previously introduced functions of the one-particle density matrix that are suitable to represent its off-diagonal structure in a condensed form and that have illustrative connections to the nature of the chemical bond. One of them, the Localized-Orbital Locator (LOL) [J. Molec. Struct. (THEOCHEM) 527, 51 (2000)], is based only on the noninteracting kinetic-energy density τ and the charge density ρ at a point, and gives an intuitive measure of the relative speed of electrons in its vicinity. Alternatively, LOL focuses on regions that are dominated by single localized orbitals. The other one, the Parity Function P [J. Chem. Phys. 105, 11134 (1996)], is a section through the Wigner phase-space function at zero momentum, and contains information about the phase of the interference of atomiclike orbital contributions from bound centers. In this paper, we discuss the way in which these functions condense information in the density matrix, and illustrate on a variety of examples of unusual chemical bonds how they can help to understand the nature of "covalence."
Dipole transition-matrix elements of the one-electron heterodiatomic quasimolecules
Devdariani, A.; Kereselidze, T.M.; Noselidze, I. L.; Dalimier, E.; Angelo, P.; Schott, R.; Sauvan, P.
2005-02-01
The problem of dipole transition-matrix element calculation for optical transitions in multiply charged one-electron diatomic quasimolecules with unequal nuclear charges Z{sub 1} and Z{sub 2} has been stated and solved. The quasimolecule Z{sub 1}eZ{sub 2} is a unique example of a two-center system for which the energy terms and dipole transition moments have been calculated precisely in the frame of a nonrelativistic approach. Particular examples for the optical transitions with Z{sub 1}=1.5,2,2.5,3 and Z{sub 2}=1 and with the principal quantum number of the united ion n{sub u}=1,2,3,4 have been tabulated. The scaling rules make it possible to determine the matrix elements for quasimolecules having nuclear charge ratios such as 2:1, 3:1, 3:2, and 5:2. Zeros at intermediate R and zero limiting values at large R are the highlighted features of the matrix elements. The heteronucleus case generates a large number of asymptotically forbidden transitions corresponding to transitions of an electron from one ion to another.
MOON for neutrino-less ββ decays and ββ nuclear matrix elements
NASA Astrophysics Data System (ADS)
Ejiri, H.
2009-11-01
The MOON project aims at spectroscopic 0vββ studies with the v-mass sensitivity of 100-30 meV by measuring two beta rays from 100Mo and/or 82Se. The detector is a compact super-module of multi-layer PL scintillator plates. R&D works made by the pro to-type MOON-1 and the small PL plate show the possible energy resolution of around σ~2.2%, as required for the mass sensitivity. Nuclear matrix elements M2v for 2vββ are shown to be given by the sum ΣLMk of the 2vββ matrix elements Mk through intermediate quasi-particle states in the Fermi-surface, where Mi is obtained experimentally by using the GT(Jπ = 1+) matrix elements of Mi(k) and Mf(k) for the successive single-β transitions through the k-th intermediate state.
Matrix elements and few-body calculations within the unitary correlation operator method
Roth, R.; Hergert, H.; Papakonstantinou, P.; Neff, T.; Feldmeier, H.
2005-09-01
We employ the unitary correlation operator method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction are included explicitly by an unitary transformation. Using correlated momentum-space matrix elements of the Argonne V18 potential, we show that the unitary transformation eliminates the strong off-diagonal contributions caused by the short-range repulsion and the tensor interaction and leaves a correlated interaction dominated by low-momentum contributions. We use correlated harmonic oscillator matrix elements as input for no-core shell model calculations for few-nucleon systems. Compared to the bare interaction, the convergence properties are dramatically improved. The bulk of the binding energy can already be obtained in very small model spaces or even with a single Slater determinant. Residual long-range correlations, not treated explicitly by the unitary transformation, can easily be described in model spaces of moderate size allowing for fast convergence. By varying the range of the tensor correlator we are able to map out the Tjon line and can in turn constrain the optimal correlator ranges.
Density hysteresis of heavy water confined in a nanoporous silica matrix
Zhang, Yang; Faraone, Antonio; Kamitakahara, William; Liu, Kao-Hsiang; Mou, Chung-Yuan; Leao, Juscelino B; Chang, Sung C; Chen, Sow-hsin H
2011-01-01
A neutron scattering technique was developed to measure the density of heavy water confined in a nanoporous silica matrix in a temperature-pressure range, from 300 to 130 K and from 1 to 2,900 bars, where bulk water will crystalize. We observed a prominent hysteresis phenomenon in the measured density profiles between warming and cooling scans above 1,000 bars. We inter- pret this hysteresis phenomenon as support (although not a proof) of the hypothetical existence of a first-order liquid liquid phase transition of water that would exist in the macroscopic system if crystallization could be avoided in the relevant phase region. Moreover, the density data we obtained for the confined heavy water under these conditions are valuable to large communities in biology and earth and planetary sciences interested in phenomena in which nanometer-sized water layers are involved.
Urinary stones as a novel matrix for human biomonitoring of toxic and essential elements.
Kuta, J; Smetanová, S; Benová, D; Kořistková, T; Machát, J
2016-02-01
Monitoring of body burden of toxic elements is usually based on analysis of concentration of particular elements in blood, urine and/or hair. Analysis of these matrices, however, predominantly reflects short- or medium-term exposure to trace elements or pollutants. In this work, urinary stones were investigated as a matrix for monitoring long-term exposure to toxic and essential elements. A total of 431 samples of urinary calculi were subjected to mineralogical and elemental analysis by infrared spectroscopy and inductively coupled plasma mass spectrometry. The effect of mineralogical composition of the stones and other parameters such as sex, age and geographical location on contents of trace and minor elements is presented. Our results demonstrate the applicability of such approach and confirm that the analysis of urinary calculi can be helpful in providing complementary information on human exposure to trace metals and their excretion. Analysis of whewellite stones (calcium oxalate monohydrate) with content of phosphorus <0.6 % has been proved to be a promising tool for biomonitoring of trace and minor elements. PMID:25736734
NASA Astrophysics Data System (ADS)
Rahman, Md. Mahmudur; Lee, Donghee; Bhagirath, Divya; Zhao, Xiangshan; Band, Vimla; Ryu, Sangjin
2014-03-01
It is widely accepted that cells behave differently responding to the stiffness of extracellular matrix (ECM). Such observations were made by culturing cells on hydrogel substrates of tunable stiffness. However, it was recently proposed that cells actually sense how strongly they are tethered to ECM, not the local stiffness of ECM. To investigate the hypothesis, we develop constant-stiffness hydrogel substrates with varying matrix tethering density (the number of anchoring sites between the gel and the ECM protein molecules). We fabricate polyacrylamide gel of static stiffness and conjugate ECM proteins to the gel using a cross-linker. When treating the gel with the cross-linker, we control positioning of cross-linker solutions with different concentrations using superhydrophobic barriers on glass, functionalize the gel by pressing it to the aligned cross-linker solutions, and conjugate an ECM protein of constant concentration to the gel. We expect that the gel will be functionalized to different degrees depending on the concentration distribution of the cross-linker and thus the gel will have variations of matrix tethering density even with constant ECM protein concentration. We acknowledge support from Bioengineering for Human Health grant of UNL-UNMC.
Extending the range of real time density matrix renormalization group simulations
NASA Astrophysics Data System (ADS)
Kennes, D. M.; Karrasch, C.
2016-03-01
We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ > and operators A in the evaluation of ψ(t) = < ψ | A(t) | ψ > . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.
Adiabatic approximation in time-dependent reduced-density-matrix functional theory
Requist, Ryan; Pankratov, Oleg
2010-04-15
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the occupation numbers of single-particle orbitals, are obtained from the constrained minimization of the instantaneous ground-state energy functional rather than from their dynamical equations. The performance of the approximation vis-a-vis nonadiabatic effects is assessed in real-time simulations of a two-site Hubbard model. Due to Landau-Zener-type transitions, the system evolves into a nonstationary state with persistent oscillations in the observables. The amplitude of the oscillations displays a strongly nonmonotonic dependence on the strength of the electron-electron interaction and the rate of variation of the external potential. We interpret an associated resonance behavior in the phase of the oscillations in terms of 'scattering' with spectator energy levels. To clarify the motivation for the minimization condition, we derive a sequence of energy functionals E{sub v}{sup (n)}, for which the corresponding sequence of minimizing one-matrices is asymptotic to the exact one-matrix in the adiabatic limit.
Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N
2015-10-13
We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules. PMID:26574255
Yamada, Taiichi; Funaki, Yasuro; Horiuchi, Hisashi; Roepke, Gerd; Schuck, Peter; Tohsaki, Akihiro
2009-05-15
Investigations on the internal one-particle density matrix in the case of Bose-Einstein condensates with a finite number (N) of particles in a harmonic potential are performed. We solve the eigenvalue problem of the Pethick-Pitaevskii-type internal density matrix and find a fragmented condensate. On the contrary the condensate Jacobi-type internal density matrix gives complete condensation into a single state. The internal one-particle density matrix is, therefore, shown to be different in general for different choices of the internal coordinate system. We propose two physically motivated criteria for the choice of the adequate coordinate systems that give us a unique answer for the internal one-particle density matrix. One criterion is that in the infinite particle number limit (N={infinity}) the internal one-particle density matrix should have the same eigenvalues and eigenfunctions as those of the corresponding ideal Bose-Einstein condensate in the laboratory frame. The other criterion is that the coordinate of the internal one-particle density matrix should be orthogonal to the remaining (N-2) internal coordinates, though the (N-2) coordinates, in general, do not need to be mutually orthogonal. This second criterion is shown to imply the first criterion. It is shown that the internal Jacobi coordinate system satisfies these two criteria while the internal coordinate system adopted by Pethick and Pitaevskii for the construction of the internal one-particle density matrix does not. It is demonstrated that these two criteria uniquely determine the internal one-particle density matrix that is identical to that calculated with the Jacobi coordinates. The relevance of this work concerning {alpha}-particle condensates in nuclei, as well as bosonic atoms in traps, is pointed out.
Iterative solutions to the steady-state density matrix for optomechanical systems.
Nation, P D; Johansson, J R; Blencowe, M P; Rimberg, A J
2015-01-01
We present a sparse matrix permutation from graph theory that gives stable incomplete lower-upper preconditioners necessary for iterative solutions to the steady-state density matrix for quantum optomechanical systems. This reordering is efficient, adding little overhead to the computation, and results in a marked reduction in both memory and runtime requirements compared to other solution methods, with performance gains increasing with system size. Either of these benchmarks can be tuned via the preconditioner accuracy and solution tolerance. This reordering optimizes the condition number of the approximate inverse and is the only method found to be stable at large Hilbert space dimensions. This allows for steady-state solutions to otherwise intractable quantum optomechanical systems. PMID:25679739
A Data Matrix Method for Improving the Quantification of Element Percentages of SEM/EDX Analysis
NASA Technical Reports Server (NTRS)
Lane, John
2009-01-01
A simple 2D M N matrix involving sample preparation enables the microanalyst to peer below the noise floor of element percentages reported by the SEM/EDX (scanning electron microscopy/ energy dispersive x-ray) analysis, thus yielding more meaningful data. Using the example of a 2 3 sample set, there are M = 2 concentration levels of the original mix under test: 10 percent ilmenite (90 percent silica) and 20 percent ilmenite (80 percent silica). For each of these M samples, N = 3 separate SEM/EDX samples were drawn. In this test, ilmenite is the element of interest. By plotting the linear trend of the M sample s known concentration versus the average of the N samples, a much higher resolution of elemental analysis can be performed. The resulting trend also shows how the noise is affecting the data, and at what point (of smaller concentrations) is it impractical to try to extract any further useful data.
Performance of the density matrix functional theory in the quantum theory of atoms in molecules.
García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A
2012-02-01
The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible. PMID:21943031
Evaluation of Solid Modeling Software for Finite Element Analysis of Woven Ceramic Matrix Composites
NASA Technical Reports Server (NTRS)
Nemeth, Noel N.; Mital, Subodh; Lang, Jerry
2010-01-01
Three computer programs, used for the purpose of generating 3-D finite element models of the Repeating Unit Cell (RUC) of a textile, were examined for suitability to model woven Ceramic Matrix Composites (CMCs). The programs evaluated were the open-source available TexGen, the commercially available WiseTex, and the proprietary Composite Material Evaluator (COMATE). A five-harness-satin (5HS) weave for a melt-infiltrated (MI) silicon carbide matrix and silicon carbide fiber was selected as an example problem and the programs were tested for their ability to generate a finite element model of the RUC. The programs were also evaluated for ease-of-use and capability, particularly for the capability to introduce various defect types such as porosity, ply shifting, and nesting of a laminate. Overall, it was found that TexGen and WiseTex were useful for generating solid models of the tow geometry; however, there was a lack of consistency in generating well-conditioned finite element meshes of the tows and matrix. TexGen and WiseTex were both capable of allowing collective and individual shifting of tows within a ply and WiseTex also had a ply nesting capability. TexGen and WiseTex were sufficiently userfriendly and both included a Graphical User Interface (GUI). COMATE was satisfactory in generating a 5HS finite element mesh of an idealized weave geometry but COMATE lacked a GUI and was limited to only 5HS and 8HS weaves compared to the larger amount of weave selections available with TexGen and WiseTex.
A practical guide to density matrix embedding theory in quantum chemistry
Wouters, Sebastian; Jimenez-Hoyos, Carlos A.; Sun, Qiming; Chan, Garnet K.-L.
2016-05-09
Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. Furthermore, we explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction.
Density-matrix operatorial solution of the non-Markovian master equation for quantum Brownian motion
Intravaia, F.; Maniscalco, S.; Messina, A.
2003-04-01
An original method to exactly solve the non-Markovian master equation describing the interaction of a single harmonic oscillator with a quantum environment in the weak-coupling limit is reported. By using a superoperatorial approach, we succeed in deriving the operatorial solution for the density matrix of the system. Our method is independent of the physical properties of the environment. We show the usefulness of our solution deriving explicit expressions for the dissipative time evolution of some observables of physical interest for the system, such as, for example, its mean energy.
NASA Astrophysics Data System (ADS)
Freeman, Will
2016-05-01
Dephasing in terahertz quantum cascade structures is studied within a density matrix formalism. We self-consistently calculate the pure dephasing time from the intrasubband interactions within the upper and lower lasing states. Interface roughness and ionized impurity scattering interactions are included in the calculation. Dephasing times are shown to be consistent with measured spontaneous emission spectra, and the lattice temperature dependence of the device output power is consistent with experiment. The importance of including multiple optical transitions when a lower miniband continuum is present and the resulting multi-longitudinal modes within the waveguide resonant cavity are also shown.
Parker, Shane M.; Shiozaki, Toru
2014-12-07
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.
NASA Astrophysics Data System (ADS)
Zhao, Chao; Yang, Guo-wu; Li, Xiao-yu
2016-09-01
Nowadays, there are plenty of separability criteria which are used to detect entanglement. Many of them are limited to apply for some cases. In this paper, we propose a separability criterion for arbitrary multipartite pure state which is based on the rank of reduced density matrix. It is proved that the rank of reduced density matrices of a multipartite state is closely related to entanglement. In fact it can be used to characterize entanglement. Our separability criterion is a necessary and sufficient condition for detecting entanglement. Furthermore, it is able to help us find the completely separable form of a multipartite pure state according to some explicit examples. Finally it demonstrates that our method are more suitable for some specific case. Our separability criterion are simple to understand and it is operational.
NASA Astrophysics Data System (ADS)
Zhao, Chao; Yang, Guo-wu; Li, Xiao-yu
2016-04-01
Nowadays, there are plenty of separability criteria which are used to detect entanglement. Many of them are limited to apply for some cases. In this paper, we propose a separability criterion for arbitrary multipartite pure state which is based on the rank of reduced density matrix. It is proved that the rank of reduced density matrices of a multipartite state is closely related to entanglement. In fact it can be used to characterize entanglement. Our separability criterion is a necessary and sufficient condition for detecting entanglement. Furthermore, it is able to help us find the completely separable form of a multipartite pure state according to some explicit examples. Finally it demonstrates that our method are more suitable for some specific case. Our separability criterion are simple to understand and it is operational.
Experimental studies of nuclear matrix elements for neutrino-less ββ decays
Ejiri, H.
2013-12-30
Nuclear matrix elements M{sup 0ν} for neutrino less double beta decays (0νββ) are crucial for neutrino studies in 0νββ experiments. The neutrino mass to be studied is sensitive to M{sup 0ν}, while theoretical calculations for M{sup 0ν} are hard. Thus experimental studies of nuclear structures and single β matrix elements M{sub β} associated with 0νββ are useful to confirm and help the theoretical calculations. This reports briefly experimental methods and recent charge exchange reaction studies for M{sub β}. The single β elements for M{sup ±}(2{sup −}) associated with M{sup 0ν}(2{sup −}), which is the major component of M{sup 0ν}, are found to be reduced (quenched) much by the spin isospin correlation and the nuclear medium (non-nucleonic isobar) effect. The present result suggests that the spin isospin components of M{sup 0ν} is fairly reduced (quenched)
Wolthuis, A; Boes, A; Grond, J
1993-10-01
Mesangial cell (MC) hyperplasia and accumulation of extracellular matrix are hallmarks of chronic glomerular disease. The present in vitro study examined the effects of cell density on growth, extracellular matrix formation, and protein synthesis of cultured rat MCs. A negative linear relationship was found between initial plating density and DNA synthesis per cell after 24 hours incubation in medium with 10% fetal calf serum (range: 1 x 10(3) to 7 x 10(5) MCs/2cm2, r = 0.996, P < 0.001). Enzyme-linked immunosorbent assay of the amount of fibronectin in the conditioned medium after 72 hours showed a negative relationship with increasing cell density. In contrast, the amount of cell-associated fibronectin increased to maximal values in confluent cultures, and no further increase was seen at supraconfluency. The relative collagen synthesis in the conditioned medium and cell layer--assessed by collagenase digestion after 5 hours [3H]proline pulse labeling--showed a similar pattern. Secreted collagen decreased with increasing cell density from 3.4% to 0.2% of total protein synthesis. In contrast, cell-associated collagen increased from 1.1% to 11.8% of newly synthesized protein until confluency followed by a decrease to 4.2% at supraconfluency. Specific immunoprecipitation of collagen types I, III, and IV revealed a significant (twofold) increase in collagen I synthesis per cell at confluency. Collagen III and IV synthesis was not affected by cell density. Specific protein expression in both the medium and cell layer were analyzed by two-dimensional polyacrylamide gel electrophoresis (150 to 20 kd, pI 5.0 to 7.0) after 20 hours steady-state metabolic labeling with [35S]methionine. Supraconfluent MCs displayed overexpression of 10, underexpression of four, new expression of five, and changed mobility of three different intracellular proteins. Of interest was the overexpression of two proteins (89 kd, pI 5.31 and 72 kd, pI 5.32) that were identified by immunoblotting as
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
NASA Astrophysics Data System (ADS)
Roos, Björn O.; Taylor, Peter R.; Si≐gbahn, Per E. M.
1980-05-01
A density matrix formulation of the super-CI MCSCF method is presented. The MC expansion is assumed to be complete in an active subset of the orbital space, and the corresponding CI secular problem is solved by a direct scheme using the unitary group approach. With a density matrix formulation the orbital optimization step becomes independent of the size of the CI expansion. It is possible to formulate the super-CI in terms of density matrices defined only in the small active subspace; the doubly occupied orbitals (the inactive subspace) do not enter. Further, in the unitary group formalism it is straightforward and simple to obtain the necessary density matrices from the symbolic formula list. It then becomes possible to treat very long MC expansions, the largest so far comprising 726 configurations. The method is demonstrated in a calculation of the potential curves for the three lowest states ( 1Σ +g, 3Σ +u and 3Π g) of the N 2 molecule, using a medium-sized gaussian basis set. Seven active orbitals were used yielding the following results: De: 8.76 (9.90), 2.43 (3.68) and 3.39 (4.90) eV; re: 1.108 (1.098), 1.309 (1.287) and 1.230 (1.213) Å; ω e: 2333 (2359), 1385 (1461) and 1680 (1733) cm -1, for the three states (experimental values within parentheses). The results of these calculations indicate that it is important to consider not only the dissociation limit but also the united atom limit in partitioning the occupied orbital space into an active and an inactive part.
NASA Astrophysics Data System (ADS)
Akune, Tadahiro; Sakamoto, Nobuyoshi
2009-03-01
In a multifilamentary wire proximity-currents between filaments show a close resemblance with the inter-grain current in a high-Tc superconductor. The critical current densities of the proximity-induced superconducting matrix Jcm can be estimated from measured twist-pitch dependence of magnetization and have been shown to follow the well-known scaling law of the pinning strength. The grained Bean model is applied on the multifilamentary wire to obtain Jcm, where the filaments are immersed in the proximity-induced superconducting matrix. Difference of the superconducting characteristics of the filament, the matrix and the filament content factor give a variety of deformation on the AC susceptibility curves. The computed AC susceptibility curves of multifilamentary wires using the grained Bean model are favorably compared with the experimental results. The values of Jcm estimated from the susceptibilities using the grained Bean model are comparable to those estimated from measured twist-pitch dependence of magnetization. The applicability of the grained Bean model on the multifilamentary wire is discussed in detail.
A state interaction spin-orbit coupling density matrix renormalization group method.
Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic
2016-06-21
We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter. PMID:27334156
A state interaction spin-orbit coupling density matrix renormalization group method
NASA Astrophysics Data System (ADS)
Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic
2016-06-01
We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.
Pan, Li-Long; Wang, Xian-Li; Wang, Xi-Ling; Zhu, Yi-Zhun
2014-01-01
The aim was to examine the role of exogenous hydrogen sulfide (H2S) on cardiac remodeling in post-myocardial infarction (MI) rats. MI was induced in rats by ligation of coronary artery. After treatment with sodium hydrosulfide (NaHS, an exogenous H2S donor, 56 μM/kg·day) for 42 days, the effects of NaHS on left ventricular morphometric features, echocardiographic parameters, heme oxygenase-1 (HO-1), matrix metalloproteinases-9 (MMP-9), type I and type III collagen, vascular endothelial growth factor (VEGF), CD34, and α-smooth muscle actin (α-SMA) in the border zone of infarct area were analyzed to elucidate the protective mechanisms of exogenous H2S on cardiac function and fibrosis. Forty-two days post MI, NaHS-treatment resulted in a decrease in myocardial fibrotic area in association with decreased levels of type I, type III collagen and MMP-9 and improved cardiac function. Meanwhile, NaHS administration significantly increased cystathionine γ-lyase (CSE), HO-1, α-SMA, and VEGF expression. This effect was accompanied by an increase in vascular density in the border zone of infarcted myocardium. Our results provided the strong evidences that exogenous H2S prevented cardiac remodeling, at least in part, through inhibition of extracellular matrix accumulation and increase in vascular density. PMID:25514418
Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations
Blanchet, Steve; Bari, Pasquale Di; Jones, David A.; Marzola, Luca E-mail: pdb1d08@soton.ac.uk E-mail: daj1g08@soton.ac.uk
2013-01-01
Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation, describing the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, this reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms. However, taking into account the effect of gauge interactions, we show that they are washed out at the production with a wash-out rate that is halved compared to that one acting on the total asymmetry. In the N{sub 1}-dominated scenario they cancel without contributing to the final baryon asymmetry. In other scenarios they do not in general and they have to be taken into account. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neutrinos and show that phantom terms additionally contribute to it. The other (parallel) component is washed out with the usual exponential factor, even for weak washout. Finally, as an illustration, we study the two RH neutrino model in the light of the above findings, showing that phantom terms can contribute to the final asymmetry also in this case.
Density of states features in some anomalous melting elements.
Schulze, R K; Wallace, D C; Lashley, J C
2013-11-20
Valence band photoemission measurements have been made on crystalline and supercooled liquid gallium, and across the liquid and solid phases of bismuth and indium. Measurements are angle integrated and made using photon excitations of 21.21 and 40.81 eV. In all cases the Bloch states are destroyed upon melting and the free electron gas is constrained by a charge-neutral liquid. The spectra of indium show little change upon solidification, indicating a common electronic structure for crystalline and liquid phases. In contrast, the energy distribution curves for supercooled gallium and bismuth show large changes in the electronic structure from solid to liquid phases, giving rise to the formation of pseudogaps in the density of states at the Fermi energy, EF. Observations of this kind enable us to distinguish normal or anomalous melting from photoemission measurements. PMID:24153325
NASA Astrophysics Data System (ADS)
Genest, Vincent X.; Miki, Hiroshi; Vinet, Luc; Zhedanov, Alexei
2014-01-01
The multivariate Meixner polynomials are shown to arise as matrix elements of unitary representations of the SO(d, 1) group on oscillator states. These polynomials depend on d discrete variables and are orthogonal with respect to the negative multinomial distribution. The emphasis is put on the bivariate case for which the SO(2, 1) connection is used to derive the main properties of the polynomials: orthogonality relation, raising/lowering relations, generating function, recurrence relations and difference equations as well as explicit expressions in terms of standard (univariate) Krawtchouk and Meixner polynomials. It is explained how these results generalize directly to d variables.
Electron-H2 Collisions Studied Using the Finite Element Z-Matrix Method
NASA Technical Reports Server (NTRS)
Huo, Winifred M.; Brown, David; Langhoff, Stephen R. (Technical Monitor)
1997-01-01
We have applied the Z-matrix method, using a mixed basis of finite elements and Gaussians, to study e-H2 elastic and inelastic collisions. Special attention is paid to the quality of the basis set and the treatment of electron correlation. The calculated cross sections are invariant, to machine accuracy, with respect to the choice of parameters a, b, d, e as long as they satisfy Equation (3). However, the log derivative approach, i.e., the choice a = -e = 1, b = d = 0 appears to converge slightly faster than other choices. The cross sections agree well with previous theoretical results. Comparison will be made with available experimental data.
Reduced matrix elements of spin–spin interactions for the atomic f-electron configurations
Yeung, Y.Y.
2014-03-15
A re-examination of some major references on the intra-atomic magnetic interactions over the last six decades reveals that there exist some gaps or puzzles concerning the previous studies of the spin–spin interactions for the atomic f-shell electrons. Hence, tables are provided for the relevant reduced matrix elements of the four double-tensor operators z{sub r} (r=1,2,3, and 4) of rank 2 in both the orbital and spin spaces. The range of the tables covers all states of the configurations from f{sup 4} to f{sup 7}.
Stochastic method with low mode substitution for nucleon isovector matrix elements
NASA Astrophysics Data System (ADS)
Yang, Yi-Bo; Alexandru, Andrei; Draper, Terrence; Gong, Ming; Liu, Keh-Fei; χ QCD Collaboration
2016-02-01
We introduce a stochastic method with low-mode substitution to evaluate the connected three-point functions. The isovector matrix elements of the nucleon for the axial-vector coupling gA3, scalar couplings gS3 and the quark momentum fraction ⟨x ⟩u -d are calculated with overlap fermion on 2 +1 flavor domain-wall configurations on a 243×64 lattice at mπ=330 MeV with lattice spacing a =0.114 fm .
Many-body correlations of QRPA in nuclear matrix elements of double-beta decay
Terasaki, J.
2015-10-28
We present two new ideas on the quasiparticle random-phase approximation (QRPA) approach for calculating nuclear matrix elements of double-beta decay. First, it is necessary to calculate overlaps of the QRPA states obtained on the basis of the ground states of different nuclei. We calculate this overlap using quasiboson vacua as the QRPA ground states. Second, we show that two-particle transfer paths are possible to use for the calculation under the closure approximation. A calculation is shown for {sup 150}Nd→{sup 150}Sm using these two new ideas, and their implication is discussed.
Nucleon matrix elements with Nf=2+1+1 maximally twisted fermions
Simon Dinter, Constantia Alexandrou, Martha Constantinou, Vincent Drach, Karl Jansen, Dru Renner
2010-06-01
We present the first lattice calculation of nucleon matrix elements using four dynamical flavors. We use the Nf=2+1+1 maximally twisted mass formulation. The renormalization is performed non-perturbatively in the RI'-MOM scheme and results are given for the vector and axial vector operators with up to one-derivative. Our calculation of the average momentum of the unpolarized non-singlet parton distribution is presented and compared to our previous results obtained from the Nf=2 case.
Matrix elements of scalar three-electron operators for the atomic f shell
Hansen, J.E.; Judd, B.R.; Crosswhite H.
1996-01-01
Tables are provided for the matrix elements of an orthogonal set of Hermitian three-electron operators t{sub i} for the states of the f shell. The t{sub i} are scalar with respect to the total spin S and total orbital angular momentum L, and they are among the effective operators needed to be included in an f-electron Hamiltonian in order to represent the coupling of the ground configuration f{sup N} to excited configurations via the interelectronic Coulomb interaction. 15 refs., 2 tabs.
Benes, Petr; Simkovic, Fedor
2009-11-09
The nuclear matrix elements M{sup 0v} of the neutrinoless double beta decay (0v{beta}{beta}-decay) are systematically evaluated using the self-consistent renormalized quasiparticle random phase approximation (SRQRPA). The residual interaction and the two-nucleon short-range correlations are derived from the charge-dependent Bonn (CD-Bonn) potential. The importance of further progress in the calculation of the 0v{beta}{beta}-decay nuclear matrix elements is stressed.
Measurement of the top quark mass in the lepton+jets final state with the matrix element method
Abazov, V.M.; Abbott, B.; Abolins, M.; Acharya, B.S.; Adams, M.; Adams, T.; Agelou, M.; Aguilo, E.; Ahn, S.H.; Ahsan, M.; Alexeev, G.D.; /Buenos Aires U. /Rio de Janeiro, CBPF /Sao Paulo, IFT /Alberta U. /Simon Fraser U. /York U., Canada /McGill U. /Hefei, CUST /Andes U., Bogota /Charles U. /Prague, Tech. U.
2006-09-01
We present a measurement of the top quark mass with the Matrix Element method in the lepton+jets final state. As the energy scale for calorimeter jets represents the dominant source of systematic uncertainty, the Matrix Element likelihood is extended by an additional parameter, which is defined as a global multiplicative factor applied to the standard energy scale. The top quark mass is obtained from a fit that yields the combined statistical and systematic jet energy scale uncertainty.
Determination of element affinities by density fractionation of bulk coal samples
Querol, X.; Klika, Z.; Weiss, Z.; Finkelman, R.B.; Alastuey, A.; Juan, R.; Lopez-Soler, A.; Plana, F.; Kolker, A.; Chenery, S.R.N.
2001-01-01
A review has been made of the various methods of determining major and trace element affinities for different phases, both mineral and organic in coals, citing their various strengths and weaknesses. These include mathematical deconvolution of chemical analyses, direct microanalysis, sequential extraction procedures and density fractionation. A new methodology combining density fractionation with mathematical deconvolution of chemical analyses of whole coals and their density fractions has been evaluated. These coals formed part of the IEA-Coal Research project on the Modes of Occurrence of Trace Elements in Coal. Results were compared to a previously reported sequential extraction methodology and showed good agreement for most elements. For particular elements (Be, Mo, Cu, Se and REEs) in specific coals where disagreement was found, it was concluded that the occurrence of rare trace element bearing phases may account for the discrepancy, and modifications to the general procedure must be made to account for these.
NASA Astrophysics Data System (ADS)
CYKLIS, P.
2001-07-01
In positive-displacement compressor manifolds there are pressure pulsations due to their cyclic operation. The analysis of pressure pulsations in the compressor manifolds is important for various reasons: they directly affect the quantity of energy required for medium compression due to dynamic pressure charging, or inversely, dynamic suppression of suction and discharge processes; they cause mechanical vibrations of compressed gas piping network, they cause aerodynamic and mechanical noise; they affect the dynamics of working valves in valve compressors, they intensify the process of heat convection in heat exchangers in the gas network. The Helmholtz model used so far, which is the basis for users, who deal with pressure pulsation damping, contains many simplifying assumptions. This is because; a straight pipe segment substitutes each element of the piping system. In many cases this model is insufficient. An attempt of the analysis of other shapes was presented in references [1-3] but only simple geometry elements were considered. In other papers [4-8] the influence of the mean flow velocity caused problems. In the presented method, on the basis of pressure pulsation measurement results, firstly a division into the forward and backward going wave is determined, then the elements of the scattering (transmittance) matrix are calculated defining the installation element. This allows introducing the correction for gas mean velocity. The results of the method using correction for the gas mean velocity have been compared with the results without correction and Helmholtz model showing better accuracy.
Fluctuations of Matrix Elements of Regular Functions of Gaussian Random Matrices
NASA Astrophysics Data System (ADS)
Lytova, A.; Pastur, L.
2009-01-01
We find the limit of the variance and prove the Central Limit Theorem (CLT) for the matrix elements φ jk ( M), j, k=1,…, n of a regular function φ of the Gaussian matrix M (GOE and GUE) as its size n tends to infinity. We show that unlike the linear eigenvalue statistics Tr φ( M), a traditional object of random matrix theory, whose variance is bounded as n→∞ and the CLT is valid for Tr φ( M)- E{Tr φ( M)}, the variance of φ jk ( M) is O(1/ n), and the CLT is valid for sqrt{n}(\\varphi _{jk}(M)-E\\{\\varphi _{jk}(M)\\}) . This shows the role of eigenvectors in the forming of the asymptotic regime of various functions (statistics) of random matrices. Our proof is based on the use of the Fourier transform as a basic characteristic function, unlike the Stieltjes transform and moments, used in majority of works of the field. We also comment on the validity of analogous results for other random matrices.
Precision Measurement of the Neutron Twist-3 Matrix Element d2n: Probing Color Forces
NASA Astrophysics Data System (ADS)
Posik, M.; Flay, D.; Parno, D. S.; Allada, K.; Armstrong, W.; Averett, T.; Benmokhtar, F.; Bertozzi, W.; Camsonne, A.; Canan, M.; Cates, G. D.; Chen, C.; Chen, J.-P.; Choi, S.; Chudakov, E.; Cusanno, F.; Dalton, M. M.; Deconinck, W.; de Jager, C. W.; Deng, X.; Deur, A.; Dutta, C.; El Fassi, L.; Franklin, G. B.; Friend, M.; Gao, H.; Garibaldi, F.; Gilad, S.; Gilman, R.; Glamazdin, O.; Golge, S.; Gomez, J.; Guo, L.; Hansen, O.; Higinbotham, D. W.; Holmstrom, T.; Huang, J.; Hyde, C.; Ibrahim, H. F.; Jiang, X.; Jin, G.; Katich, J.; Kelleher, A.; Kolarkar, A.; Korsch, W.; Kumbartzki, G.; LeRose, J. J.; Lindgren, R.; Liyanage, N.; Long, E.; Lukhanin, A.; Mamyan, V.; McNulty, D.; Meziani, Z.-E.; Michaels, R.; Mihovilovič, M.; Moffit, B.; Muangma, N.; Nanda, S.; Narayan, A.; Nelyubin, V.; Norum, B.; Nuruzzaman; Oh, Y.; Peng, J. C.; Qian, X.; Qiang, Y.; Rakhman, A.; Riordan, S.; Saha, A.; Sawatzky, B.; Shabestari, M. H.; Shahinyan, A.; Širca, S.; Solvignon, P.; Subedi, R.; Sulkosky, V.; Tobias, W. A.; Troth, W.; Wang, D.; Wang, Y.; Wojtsekhowski, B.; Yan, X.; Yao, H.; Ye, Y.; Ye, Z.; Yuan, L.; Zhan, X.; Zhang, Y.; Zhang, Y.-W.; Zhao, B.; Zheng, X.; Jefferson Lab Hall A Collaboration
2014-07-01
Double-spin asymmetries and absolute cross sections were measured at large Bjorken x (0.25≤x ≤0.90), in both the deep-inelastic and resonance regions, by scattering longitudinally polarized electrons at beam energies of 4.7 and 5.9 GeV from a transversely and longitudinally polarized He3 target. In this dedicated experiment, the spin structure function g2He3 was determined with precision at large x, and the neutron twist-3 matrix element d2n was measured at ⟨Q2⟩ of 3.21 and 4.32 GeV2/c2, with an absolute precision of about 10-5. Our results are found to be in agreement with lattice QCD calculations and resolve the disagreement found with previous data at ⟨Q2⟩=5 GeV2/c2. Combining d2n and a newly extracted twist-4 matrix element f2n, the average neutron color electric and magnetic forces were extracted and found to be of opposite sign and about 30 MeV /fm in magnitude.
Precision Measurement of the Neutron Twist-3 Matrix Element dn2: Probing Color Forces
Posik, Matthew; Flay, David; Parno, Diana; Allada, Kalyan; Armstrong, Whitney; Averett, Todd; Benmokhtar, Fatiha; Bertozzi, William; Camsonne, Alexandre; Canan, Mustafa; Cates, Gordon; Chen, Chunhua; Chen, Jian-Ping; Choi, Seonho; Chudakov, Eugene; Cusanno, Francesco; Dalton, Mark; Deconinck, Wouter; De Jager, Cornelis; Deng, Xiaoyan; Deur, Alexandre; Dutta, Chiranjib; El Fassi, Lamiaa; Franklin, Gregg; Friend, Megan; Gao, Haiyan; Garibaldi, Franco; Gilad, Shalev; Gilman, Ronald; Glamazdin, Oleksandr; Golge, Serkan; Gomez, Javier; Guo, Lei; Hansen, Jens-Ole; Higinbotham, Douglas; Holmstrom, Timothy; Huang, J; Hyde, Charles; Ibrahim Abdalla, Hassan; Jiang, Xiaodong; Jin, Ge; Katich, Joseph; Kelleher, Aidan; Kolarkar, Ameya; Korsch, Wolfgang; Kumbartzki, Gerfried; LeRose, John; Lindgren, Richard; Liyanage, Nilanga; Long, Elena; Lukhanin, Oleksandr; Mamyan, Vahe; McNulty, Dustin; Meziani, Zein-Eddine; Michaels, Robert; Mihovilovic, Miha; Moffit, Bryan; Muangma, Navaphon; Nanda, Sirish; Narayan, Amrendra; Nelyubin, Vladimir; Norum, Blaine; Nuruzzaman, nfn; Oh, Yongseok; Peng, Jen-chieh; Qian, Xin; Qiang, Yi; Rakhman, Abdurahim; Riordan, Seamus; Saha, Arunava; Sawatzky, Bradley; Hashemi Shabestari, Mitra; Shahinyan, Albert; Sirca, Simon; Solvignon-Slifer, Patricia; Subedi, Ramesh; Sulkosky, Vincent; Tobias, William; Troth, Wolfgang; Wang, Diancheng; Wang, Y; Wojtsekhowski, Bogdan; Yan, X; Yao, Huan; Ye, Yunxiu; Ye, Zhihong; Yuan, Lulin; Zhan, X; Zhang, Y; Zhang, Y -W; Zhao, Bo; Zheng, Xiaochao
2014-07-01
Double-spin asymmetries and absolute cross sections were measured at large Bjorken x (0.25 lte x lte 0.90), in both the deep-inelastic and resonance regions, by scattering longitudinally polarized electrons at beam energies of 4.7 and 5.9 GeV from a transversely and longitudinally polarized 3He target. In this dedicated experiment, the spin structure function g2 on 3He was determined with precision at large x, and the neutron twist-three matrix element dn2 was measured at ?Q2? of 3.21 and 4.32 GeV2/c2, with an absolute precision of about 10?5. Our results are found to be in agreement with lattice QCD calculations and resolve the disagreement found with previous data at ?Q2?= 5 GeV2/c2. Combining dn2 and a newly extracted twist-four matrix element, fn2, the average neutron color electric and magnetic forces were extracted and found to be of opposite sign and about 60 MeV/fm in magnitude.
NASA Astrophysics Data System (ADS)
Monthus, Cécile
2016-07-01
For short-ranged disordered quantum models in one dimension, the many-body-localization is analyzed via the adaptation to the many-body context (Serbyn et al 2015 Phys. Rev. X 5 041047) of the Thouless point of view on the Anderson transition: the question is whether a local interaction between two long chains is able to reshuffle completely the eigenstates (delocalized phase with a volume-law entanglement) or whether the hybridization between tensor states remains limited (many-body-localized phase with an area-law entanglement). The central object is thus the level of hybridization induced by the matrix elements of local operators, as compared with the difference of diagonal energies. The multifractal analysis of these matrix elements of local operators is used to analyze the corresponding statistics of resonances. Our main conclusion is that the critical point is characterized by the strong-multifractality spectrum f(0≤slant α ≤slant 2)=\\fracα{2} , well known in the context of Anderson localization in spaces of effective infinite dimensionality, where the size of the Hilbert space grows exponentially with the volume. Finally, the possibility of a delocalized non-ergodic phase near criticality is discussed.
Symbolic algorithms for the computation of Moshinsky brackets and nuclear matrix elements
NASA Astrophysics Data System (ADS)
Ursescu, D.; Tomaselli, M.; Kuehl, T.; Fritzsche, S.
2005-12-01
To facilitate the use of the extended nuclear shell model (NSM), a FERMI module for calculating some of its basic quantities in the framework of MAPLE is provided. The Moshinsky brackets, the matrix elements for several central and non-central interactions between nuclear two-particle states as well as their expansion in terms of Talmi integrals are easily given within a symbolic formulation. All of these quantities are available for interactive work. Program summaryTitle of program:Fermi Catalogue identifier:ADVO Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVO Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computer for which the program is designed and others on which is has been tested:All computers with a licence for the computer algebra package MAPLE [Maple is a registered trademark of Waterloo Maple Inc., produced by MapleSoft division of Waterloo Maple Inc.] Instalations:GSI-Darmstadt; University of Kassel (Germany) Operating systems or monitors under which the program has beentested: WindowsXP, Linux 2.4 Programming language used:MAPLE 8 and 9.5 from MapleSoft division of Waterloo Maple Inc. Memory required to execute with typical data:30 MB No. of lines in distributed program including test data etc.:5742 No. of bytes in distributed program including test data etc.:288 939 Distribution program:tar.gz Nature of the physical problem:In order to perform calculations within the nuclear shell model (NSM), a quick and reliable access to the nuclear matrix elements is required. These matrix elements, which arise from various types of forces among the nucleons, can be calculated using Moshinsky's transformation brackets between relative and center-of-mass coordinates [T.A. Brody, M. Moshinsky, Tables of Transformation Brackets, Monografias del Instituto de Fisica, Universidad Nacional Autonoma de Mexico, 1960] and by the proper use of the nuclear states in different coupling notations
Top quark mass measurement from dilepton events at CDF II with the matrix-element method
Abulencia, A.; Acosta, D.; Adelman, Jahred A.; Affolder, T.; Akimoto, T.; Albrow, M.G.; Ambrose, D.; Amerio, S.; Amidei, D.; Anastassov, A.; Anikeev, K.; /Taiwan, Inst. Phys. /Argonne /Barcelona, IFAE /Baylor U. /INFN, Bologna /Bologna U. /Brandeis U. /UC, Davis /UCLA /UC, San Diego /UC, Santa Barbara
2006-05-01
We describe a measurement of the top quark mass using events with two charged leptons collected by the CDF II detector from p{bar p} collisions with {radical}s = 1.96 TeV at the Fermilab Tevatron. The likelihood in top mass is calculated for each event by convoluting the leading order matrix element describing q{bar q} {yields} t{bar t} {yields} b{ell}{nu}{sub {ell}}{bar b}{ell}{prime} {nu}{sub {ell}}, with detector resolution functions. The presence of background events in the data sample is modeled using similar calculations involving the matrix elements for major background processes. In a data sample with integrated luminosity of 340 pb{sup -1}, we observe 33 candidate events and measure M{sub top} = 165.2 {+-} 6.1(stat.) {+-} 3.4(syst.) GeV/c{sup 2}. This measurement represents the first application of this method to events with two charged leptons and is the most precise single measurement of the top quark mass in this channel.
Top Quark Mass Measurement in the Lepton plus Jets Channel Using a Modified Matrix Element Method
Aaltonen, T.; Adelman, J.; Akimoto, T.; Alvarez Gonzalez, B.; Amerio, S.; Amidei, D.; Anastassov, A.; Annovi, A.; Antos, J.; Apollinari, G.; Apresyan, A.; /Purdue U. /Waseda U.
2008-12-01
The authors report a measurement of the top quark mass, m{sub t}, obtained from p{bar p} collisions at {radical}s = 1.96 TeV at the Fermilab Tevatron using the CDF II detector. They analyze a sample corresponding to an integrated luminosity of 1.9 rfb{sup -1}. They select events with an electron or muon, large missing transverse energy, and exactly four high-energy jets in the central region of the detector, at least one of which is tagged as coming from a b quark. They calculate a signal likelihood using a matrix element integration method, where the matrix element is modified by using effective propagators to take into account assumptions on event kinematics. The event likelihood is a function of m{sub t} and a parameter JES that determines in situ the calibration of the jet energies. They use a neural network discriminant to distinguish signal from background events. They also apply a cut on the peak value of each event likelihood curve to reduce the contribution of background and badly reconstructed events. Using the 318 events that pass all selection criteria, they find m{sub t} = 172.7 {+-} 1.8 (stat. + JES) {+-} 1.2(syst.) GeV/c{sup 2}.
Precision measurement of the neutron twist-3 matrix element d(2)(n): probing color forces.
Posik, M; Flay, D; Parno, D S; Allada, K; Armstrong, W; Averett, T; Benmokhtar, F; Bertozzi, W; Camsonne, A; Canan, M; Cates, G D; Chen, C; Chen, J-P; Choi, S; Chudakov, E; Cusanno, F; Dalton, M M; Deconinck, W; de Jager, C W; Deng, X; Deur, A; Dutta, C; El Fassi, L; Franklin, G B; Friend, M; Gao, H; Garibaldi, F; Gilad, S; Gilman, R; Glamazdin, O; Golge, S; Gomez, J; Guo, L; Hansen, O; Higinbotham, D W; Holmstrom, T; Huang, J; Hyde, C; Ibrahim, H F; Jiang, X; Jin, G; Katich, J; Kelleher, A; Kolarkar, A; Korsch, W; Kumbartzki, G; LeRose, J J; Lindgren, R; Liyanage, N; Long, E; Lukhanin, A; Mamyan, V; McNulty, D; Meziani, Z-E; Michaels, R; Mihovilovič, M; Moffit, B; Muangma, N; Nanda, S; Narayan, A; Nelyubin, V; Norum, B; Nuruzzaman; Oh, Y; Peng, J C; Qian, X; Qiang, Y; Rakhman, A; Riordan, S; Saha, A; Sawatzky, B; Shabestari, M H; Shahinyan, A; Širca, S; Solvignon, P; Subedi, R; Sulkosky, V; Tobias, W A; Troth, W; Wang, D; Wang, Y; Wojtsekhowski, B; Yan, X; Yao, H; Ye, Y; Ye, Z; Yuan, L; Zhan, X; Zhang, Y; Zhang, Y-W; Zhao, B; Zheng, X
2014-07-11
Double-spin asymmetries and absolute cross sections were measured at large Bjorken x (0.25≤x≤0.90), in both the deep-inelastic and resonance regions, by scattering longitudinally polarized electrons at beam energies of 4.7 and 5.9 GeV from a transversely and longitudinally polarized (3)He target. In this dedicated experiment, the spin structure function g(2)((3)He) was determined with precision at large x, and the neutron twist-3 matrix element d(2)(n) was measured at ⟨Q(2)⟩ of 3.21 and 4.32 GeV(2)/c(2), with an absolute precision of about 10(-5). Our results are found to be in agreement with lattice QCD calculations and resolve the disagreement found with previous data at ⟨Q(2)⟩=5 GeV(2)/c(2). Combining d(2)(n) and a newly extracted twist-4 matrix element f(2)(n), the average neutron color electric and magnetic forces were extracted and found to be of opposite sign and about 30 MeV/fm in magnitude. PMID:25062166
Measurement of single top quark production at D0 using a matrix element method
Mitrevski, Jovan Pavle; /Columbia U.
2007-07-01
Until now, the top quark has only been observed produced in pairs, by the strong force. According to the standard model, it can also be produced singly, via an electroweak interaction. Top quarks produced this way provide powerful ways to test the charged-current electroweak interactions of the top quark, to measure |V{sub tb}|, and to search for physics beyond the standard model. This thesis describes the application of the matrix element analysis technique to the search for single top quark production with the D0 detector using 0.9 fb{sup -1} of Run II data. From a comparison of the matrix element discriminants between data and the background model, assuming a Standard Model s-channel to t-channel cross section ratio of {sigma}{sub s}/{sigma}{sub t} = 0.44, we measure the single top quark production cross section: {sigma}(p{bar p} {yields} tb + X, tqb + X) = 4.8{sub -1.4}{sup +1.6} pb. This result has a p-value of 0.08%, corresponding to a 3.2 standard deviation Gaussian equivalent significance.
Analytical techniques for the evaluation of asymptotic matrix elements in electromagnetic problems
NASA Astrophysics Data System (ADS)
Park, Seong-Ook
1997-07-01
Analytical solutions of the asymptotic part of impedance matrix elements, whose integrand contains either a singularity or exhibits a strongly oscillatory behavior, are developed for the analysis of various geometries. These developed formulas are applied using the Method of Moments (MoM), to the analysis of wire antennas, planar transmission lines, and printed circuits including microstrip dipoles, asymmetric gap discontinuities, and arbitrary shapes of planar circuits, where computational speed and accuracy are important. The first example considered is the singularity treatment in integrands of wire-type antenna problems. To overcome the problem, first the singularity is subtracted out, and then this part is integrated analytically in the transform domain. Asymptotic matrix elements of the multilayer planar transmission lines are solved analytically by using Chebyshev polynomial basis functions in the spectral domain. These results are applied to open and coupled microstrip lines. The analysis of printed circuits involves Sommerfeld-type integrals which are extremely difficult to evaluate. To enhance the speed and accuracy of Sommerfeld-type integrals, this dissertation, for the first time, presents an analytical transformation technique. This formulation allows the infinite double integral of the asymptotic part of the impedance matrix to be transformed into a finite one-dimensional integral. Using this approach, the asymptotic part of self and mutual interactions between the triangular edge mode basis functions, along an electrically narrow strip, is solved analytically. These results are applied to microstrip dipoles and asymmetric gap discontinuities. This formula provides highly accurate results with minimal computational effort. This work is also extended to roof- top subdomain basis functions, and the obtained results can be used to solve arbitrarily shaped planar geometries. As an example, computed results of the Radar Cross Section (RCS) of a microstrip
Measurement of the top quark mass in the dilepton final state using the matrix element method
Grohsjean, Alexander; /Munich U.
2008-12-01
The top quark, discovered in 1995 by the CDF and D0 experiments at the Fermilab Tevatron Collider, is the heaviest known fundamental particle. The precise knowledge of its mass yields important constraints on the mass of the yet-unobserved Higgs boson and allows to probe for physics beyond the Standard Model. The first measurement of the top quark mass in the dilepton channel with the Matrix Element method at the D0 experiment is presented. After a short description of the experimental environment and the reconstruction chain from hits in the detector to physical objects, a detailed review of the Matrix Element method is given. The Matrix Element method is based on the likelihood to observe a given event under the assumption of the quantity to be measured, e.g. the mass of the top quark. The method has undergone significant modifications and improvements compared to previous measurements in the lepton+jets channel: the two undetected neutrinos require a new reconstruction scheme for the four-momenta of the final state particles, the small event sample demands the modeling of additional jets in the signal likelihood, and a new likelihood is designed to account for the main source of background containing tauonic Z decay. The Matrix Element method is validated on Monte Carlo simulated events at the generator level. For the measurement, calibration curves are derived from events that are run through the full D0 detector simulation. The analysis makes use of the Run II data set recorded between April 2002 and May 2008 corresponding to an integrated luminosity of 2.8 fb{sup -1}. A total of 107 t{bar t} candidate events with one electron and one muon in the final state are selected. Applying the Matrix Element method to this data set, the top quark mass is measured to be m{sub top}{sup Run IIa} = 170.6 {+-} 6.1(stat.){sub -1.5}{sup +2.1}(syst.)GeV; m{sub top}{sup Run IIb} = 174.1 {+-} 4.4(stat.){sub -1.8}{sup +2.5}(syst.)GeV; m{sub top}{sup comb} = 172.9 {+-} 3.6(stat
Cell response to RGD density in cross-linked artificial extracellular matrix protein films.
Liu, Julie C; Tirrell, David A
2008-11-01
This study examines the adhesion, spreading, and migration of human umbilical vein endothelial cells on cross-linked films of artificial extracellular matrix (aECM) proteins. The aECM proteins described here were designed for application in small-diameter grafts and are composed of elastin-like structural repeats and fibronectin cell-binding domains. aECM-RGD contains the RGD sequence derived from fibronectin; the negative control protein aECM-RDG contains a scrambled cell-binding domain. The covalent attachment of poly(ethylene glycol) (PEG) to aECM substrates reduced nonspecific cell adhesion to aECM-RDG-PEG but did not preclude sequence-specific adhesion of endothelial cells to aECM-RGD-PEG. Variation in ligand density was accomplished by the mixing of aECM-RGD-PEG and aECM-RDG-PEG prior to cross-linking. Increasing the density of RGD domains in cross-linked films resulted in more robust cell adhesion and spreading but did not affect cell migration speed. Control of cell-binding domain density in aECM proteins can thus be used to modulate cell adhesion and spreading and will serve as an important design tool as these materials are further developed for use in surgery, tissue engineering, and regenerative medicine. PMID:18826275
Johnson, Christopher D; Worrall, Fred
2007-06-01
This paper reports the preparation and properties of a new low density granular absorbent material based on a zeolite/vermiculite composite. The composite prepared addresses a number of important issues relating to the use of zeolites in environmental and waste management applications. The material prepared has large particle size due to binderless adhesion of zeolite crystals within the protective lamellar matrix provided by the vermiculite granule. Additionally, the porous nature of new material ensures that it outperforms natural zeolite grains in ion-exchange tests. The material was shown to have a low bulk density (0.75 g cm(-3)) adding the benefit that the majority of grains float on water for over 15 h. The conclusion of the study is that the use of composite matrices enable the preparation of materials which show the physical properties of the host, (e.g., granular and low density), whilst maintaining the powder-like properties (e.g., high ion-exchange and small crystal size) of the active component. The resulting material can be easily handled and separated from aqueous waste streams using either flotation or exploiting its granular nature. PMID:17368511
NASA Astrophysics Data System (ADS)
Putaja, A.; Eich, F. G.; Baldsiefen, T.; Räsänen, E.
2016-03-01
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f (n ,n') =(nn')α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n (k )<1 for all wave vectors k . The results refine the constraints previously obtained from trial momentum distributions. We also compute the values for α that yield the exact correlation energy and its kinetic part for both the three- and two-dimensional electron gas. In both systems, narrow regimes of validity and accuracy are found at α ≳0.6 and at rs≳10 for the density parameter, corresponding to relatively low densities.
Juhász, Tamás; Mazziotti, David A
2006-11-01
Several measures of electron correlation are compared based on two criteria: (i) the presence of a unique mapping between the reduced variables in the measure and the many-electron wave function and (ii) the linear scaling of the measure and its variables with system size. We propose the squared Frobenius norm of the cumulant part of the two-particle reduced density matrix (2-RDM) as a measure of electron correlation that satisfies these criteria. An advantage of this cumulant-based norm is its ability to measure the correlation from spin entanglement, which is not contained in the correlation energy. Alternative measures based on the 2-RDM, such as the von Neumann entropy, do not scale linearly with system size. Properties of the measures are demonstrated with Be, F(2), HF, N(2), and a hydrogen chain. PMID:17100427
Quasi-particle energy spectra in local reduced density matrix functional theory
Lathiotakis, Nektarios N.; Helbig, Nicole; Rubio, Angel
2014-10-28
Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C{sub 20} isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.
NASA Astrophysics Data System (ADS)
Kurashige, Yuki
2014-06-01
Recent advances in quantum chemical density matrix renormalisation group (DMRG) theory are presented. The DMRG, originally devised as an alternative to the exact diagonalisation in condensed matter physics, has become a powerful quantum chemical method for molecular systems that exhibit a multireference character, e.g., excited states, π-conjugated systems, transition metal complexes, and in particular for large systems by combining it with conventional multireference electron correlation methods. The capability of the current quantum chemical DMRG is demonstrated for an application involving the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems and thus requires the best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets.
Luo, Da-Wei; Xu, Jing-Bo
2015-03-15
We use an alternative method to investigate the quantum criticality at zero and finite temperature using trace distance along with the density matrix renormalization group. It is shown that the average correlation measured by the trace distance between the system block and environment block in a DMRG sweep is able to detect the critical points of quantum phase transitions at finite temperature. As illustrative examples, we study spin-1 XXZ chains with uniaxial single-ion-type anisotropy and the Heisenberg spin chain with staggered coupling and external magnetic field. It is found that the trace distance shows discontinuity at the critical points of quantum phase transition and can be used as an indicator of QPTs.
Quasi-particle energy spectra in local reduced density matrix functional theory.
Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I
2014-10-28
Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids. PMID:25362285
Electrically tunable spin polarization in silicene: A multi-terminal spin density matrix approach
NASA Astrophysics Data System (ADS)
Chen, Son-Hsien
2016-05-01
Recent realized silicene field-effect transistor yields promising electronic applications. Using a multi-terminal spin density matrix approach, this paper presents an analysis of the spin polarizations in a silicene structure of the spin field-effect transistor by considering the intertwined intrinsic and Rashba spin-orbit couplings, gate voltage, Zeeman splitting, as well as disorder. Coexistence of the stagger potential and intrinsic spin-orbit coupling results in spin precession, making any in-plane polarization directions reachable by the gate voltage; specifically, the intrinsic coupling allows one to electrically adjust the in-plane components of the polarizations, while the Rashba coupling to adjust the out-of-plan polarizations. Larger electrically tunable ranges of in-plan polarizations are found in oppositely gated silicene than in the uniformly gated silicene. Polarizations in different phases behave distinguishably in weak disorder regime, while independent of the phases, stronger disorder leads to a saturation value.
Density matrix renormalization group study of triangular Kitaev-Heisenberg model
NASA Astrophysics Data System (ADS)
Sota, Shigetoshi; Sjinjo, Kazuya; Shirakawa, Tomonori; Tohyama, Takami; Yunoki, Seiji
2015-03-01
Topological insulator has been one of the most active subjects in the current condensed matter physics. For most of topological insulators electron correlations are considered to be not essential. However, in the case where electron correlations are strong, novel phases such as a spin liquid phase can emerge in competition with a spin-orbit coupling. Here, using the density matrix renormalization group method, we investigate magnetic phase of a triangular Kitaev-Heisenberg (quantum compass) model that contains a spin-orbital interaction and spin frustration in the antiferromagnetic region. The triangular Kitaev-Heisenberg model is regarded as a dual model of the honeycomb Kitaev-Heisenberg model that is usually employed to discuss A2CuO3 (A=Na, K). Systematically calculating ground state energy, entanglement entropy, entanglement spectrum, and spin-spin correlation functions, we discuss the duality between the triangular and the honeycomb Kitaev-Heisenberg model as well as the ground state magnetic phases.
Hu, Weifeng; Chan, Garnet Kin-Lic
2015-07-14
We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al. [J. Chem. Theor. Comput. 2013, 9, 4462]. We introduce a DMRG wave function maximum overlap following technique to facilitate state-specific DMRG excited-state optimization. Using DMRG configuration interaction (DMRG-CI) gradients, we relax the low-lying singlet states of a series of trans-polyenes up to C20H22. Using the relaxed excited-state geometries, as well as correlation functions, we elucidate the exciton, soliton, and bimagnon ("single-fission") character of the excited states, and find evidence for a planar conical intersection. PMID:26575737
Hybrid-Space Density Matrix Renormalization Group Study of the Two-Dimensional Hubbard Model
NASA Astrophysics Data System (ADS)
Ehlers, Georg; Noack, Reinhard M.
We investigate the ground state of the two-dimensional Hubbard model on a cylinder geometry at intermediate coupling and weak doping. We study properties such as the behavior of the ground-state energy, pair-field correlations, and the appearance of stripes. We find striped ground states generically, with the width of the stripes depending on the filling, the boundary conditions, and the circumference of the cylinder. Furthermore, we analyse the interplay between the different stripe configurations and the decay of the pairing correlations. Our analysis is based on a hybrid-space density matrix renormalization group (DMRG) approach, which uses a momentum-space representation in the transverse and a real-space representation in the longitudinal direction. Exploiting the transverse momentum quantum number makes significant speedup and memory savings compared to the real-space DMRG possible. In particular, we obtain computational costs that are independent of the cylinder width for fixed size of the truncated Hilbert space.