Equation-of-motion coupled cluster perturbation theory revisited
DEFF Research Database (Denmark)
Eriksen, Janus Juul; Jørgensen, Poul; Olsen, Jeppe
2014-01-01
The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally con- verges towards the full configuration interaction energy limit. The series is based on a Møller-Ples......-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby rem- edying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4873138]...
Equation-of-motion coupled cluster method for high spin double electron attachment calculations
Energy Technology Data Exchange (ETDEWEB)
Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A. [Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)
2014-03-21
The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.
Similarity-transformed equation-of-motion vibrational coupled-cluster theory
Faucheaux, Jacob A.; Nooijen, Marcel; Hirata, So
2018-02-01
A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
International Nuclear Information System (INIS)
Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert
2016-01-01
In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel’s test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm −1 (59 μHartree) for excitation energies and 6.799 cm −1 (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
Energy Technology Data Exchange (ETDEWEB)
Dutta, Achintya Kumar; Neese, Frank, E-mail: frank.neese@cec.mpg.de; Izsák, Róbert, E-mail: robert.izsak@cec.mpg.de [Max-Planck-Institut für Chemische Energiekonversion, Stiftstr. 34-36, 45470 Mülheim an der Ruhr (Germany)
2016-01-21
In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel’s test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm{sup −1} (59 μHartree) for excitation energies and 6.799 cm{sup −1} (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core.
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
Kamiya, Muneaki; Hirata, So
2006-08-21
Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both alpha and beta ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N2 and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH+ and NH+ radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the A 2Sigma- state of NH+ are predicted to be 1285, 1723, and 1705 cm(-1) by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm(-1). The small adiabatic energy separation (observed 0.04 eV) between the X 2Pi and a 4Sigma- states of NH+ also requires IP-EOM-CCSDTQ for a quantitative prediction (0.06 eV) when the a 4Sigma- state has the low-spin magnetic quantum number (s(z) = 1/2). When the
Czech Academy of Sciences Publication Activity Database
Nooijen, M.; Demel, Ondřej; Datta, D.; Kong, L.; Shamasundar, K. R.; Lotrich, V.; Huntington, L. M.; Neese, F.
2014-01-01
Roč. 140, č. 8 (2014), 081102 ISSN 0021-9606 R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : Electronic states * Electronic structure * Equations of motion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.952, year: 2014
Energy Technology Data Exchange (ETDEWEB)
Epifanovsky, Evgeny [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588 (United States); Klein, Kerstin; Gauss, Jürgen [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany); Stopkowicz, Stella [Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, N-0315 Oslo (Norway); Krylov, Anna I. [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States)
2015-08-14
We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results.
Landau, Arie
2013-07-07
This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.
Huntington, Lee M J; Krupička, Martin; Neese, Frank; Izsák, Róbert
2017-11-07
The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Huntington, Lee M. J.; Krupička, Martin; Neese, Frank; Izsák, Róbert
2017-11-01
The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Energy Technology Data Exchange (ETDEWEB)
Hu, Hanshi; Bhaskaran-Nair, Kiran; Apra, Edoardo; Govind, Niranjan; Kowalski, Karol
2014-10-02
In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.
Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.
2018-04-01
An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level.
Faraji, Shirin; Matsika, Spiridoula; Krylov, Anna I.
2018-01-01
We report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states' character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. The numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.
International Nuclear Information System (INIS)
Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.
2012-01-01
Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA
Energy Technology Data Exchange (ETDEWEB)
Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States); Moreno, Juana; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Shelton, William A. [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)
2014-08-21
In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.
Jagau, Thomas-C.
2018-01-01
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.
Lutz, Jesse J.; Duan, Xiaofeng F.; Burggraf, Larry W.
2018-03-01
Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substituted chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement for all cases considered.
Nascimento, Daniel R; DePrince, A Eugene
2017-07-06
An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.
Gozem, Samer; Melaccio, Federico; Valentini, Alessio; Filatov, Michael; Huix-Rotllant, Miquel; Ferré, Nicolas; Frutos, Luis Manuel; Angeli, Celestino; Krylov, Anna I; Granovsky, Alexander A; Lindh, Roland; Olivucci, Massimo
2014-08-12
We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.
Orms, Natalie; Krylov, Anna I
2018-04-12
The experimental photoelectron spectra of di- and triatomic copper oxide anions have been reported previously. We present an analysis of the experimental spectra of the CuO - , Cu 2 O - , and CuO 2 - anions using equation-of-motion coupled-cluster (EOM-CC) methods. The open-shell electronic structure of each molecule demands a unique combination of EOM-CC methods to achieve an accurate and balanced representation of the multiconfigurational anionic- and neutral-state manifolds. Analysis of the Dyson orbitals associated with photodetachment from CuO - reveals the strong non-Koopmans character of the CuO states. For the lowest detachment energy, a good agreement between theoretical and experimental values is obtained with CCSD(T) (coupled-cluster with single and double excitations and perturbative account of triple excitations). The (T) correction is particularly important for Cu 2 O - . Use of a relativistic pseudopotential and matching basis set improves the quality of results in most cases. EOM-DIP-CCSD analysis of the low-lying states of CuO 2 - reveals multiple singlet and triplet anionic states near the triplet ground state, adding an extra layer of complexity to the interpretation of the experimental CuO 2 - photoelectron spectrum.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, Karol; Olson, Ryan M.; Krishnamoorthy, Sriram; Tipparaju, Vinod; Apra, Edoardo
2011-07-12
The unusual photophysical properties of the pi-conjugated chrompohores makes them potential building blocks of various molecular devices. In particular, significant narrowing of the HOMO-LUMO gaps can be observed as an effect of functionalization chromophores with polycyclic aromatic hydrocabrons (PAHs). In this paper we present equation-of-motion coupled cluster calculations for vertical excitation energies of several functionalized forms of porphyrins. The results of free-base porphyrin (FBP) clearly demonstrate significant differences between functionalization of FBP with one- (anthracene) and two-dimensional (coronene) structures. We also compare the EOMCC results with the experimentally available results for the anthracene fused zinc porphyrin. The impact of various-type correlation effects is illustrated on several benchmark models where the comparison with the experiment is possible. In particular, we demonstrate that for all excited states considered in this paper, all of them being dominated by single excitations, the inclusion of triply excited configurations is crucial for attaining qualitative agreement with the experiment. We also demonstrate the parallel performance of the most computationally intensive part of the completely renormalized EOMCCSD(T) approach (CR-EOMCCSD(T)) across 120,000 cores.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, Karol [Pacific Northwest National Laboratory (PNNL); Olson, Ryan M [Cray, Inc.; Krishnamoorthy, Sriram [Pacific Northwest National Laboratory (PNNL); Tipparaju, Vinod [ORNL; Apra, Edoardo [ORNL
2011-01-01
The unusual photophysical properties of the {pi}-conjugated chromophores make them potential building blocks of various molecular devices. In particular, significant narrowing of the HOMO-LUMO gaps can be observed as an effect of functionalization chromophores with polycyclic aromatic hydrocarbons (PAHs). In this paper we present equation-of-motion coupled cluster (EOMCC) calculations for vertical excitation energies of several functionalized forms of porphyrins. The results for free-base porphyrin (FBP) clearly demonstrate significant differences between functionalization of FBP with one- (anthracene) and two-dimensional (coronene) structures. We also compare the EOMCC results with the experimentally available results for anthracene fused zinc-porphyrin. The impact of various types of correlation effects is illustrated on several benchmark models, where the comparison with the experiment is possible. In particular, we demonstrate that for all excited states considered in this paper, all of them being dominated by single excitations, the inclusion of triply excited configurations is crucial for attaining qualitative agreement with experiment. We also demonstrate the parallel performance of the most computationally intensive part of the completely renormalized EOMCCSD(T) approach (CR-EOMCCSD(T)) across 120000 cores.
Gozem, Samer; Melaccio, Federico; Lindh, Roland; Krylov, Anna I; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo
2013-10-08
The photoisomerization of the retinal chromophore of visual pigments proceeds along a complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out-of-plane (HOOP) coordinate, a bond length alternation (BLA) coordinate, a single bond torsion and, finally, the reactive double bond torsion. These degrees of freedom are coupled with changes in the electronic structure of the chromophore and, therefore, the computational investigation of the photochemistry of such systems requires the use of a methodology capable of describing electronic structure changes along all those coordinates. Here, we employ the penta-2,4-dieniminium (PSB3) cation as a minimal model of the retinal chromophore of visual pigments and compare its excited state isomerization paths at the CASSCF and CASPT2 levels of theory. These paths connect the cis isomer and the trans isomer of PSB3 with two structurally and energetically distinct conical intersections (CIs) that belong to the same intersection space. MRCISD+Q energy profiles along these paths provide benchmark values against which other ab initio methods are validated. Accordingly, we compare the energy profiles of MRPT2 methods (CASPT2, QD-NEVPT2, and XMCQDPT2) and EOM-SF-CC methods (EOM-SF-CCSD and EOM-SF-CCSD(dT)) to the MRCISD+Q reference profiles. We find that the paths produced with CASSCF and CASPT2 are topologically and energetically different, partially due to the existence of a "locally excited" region on the CASPT2 excited state near the Franck-Condon point that is absent in CASSCF and that involves a single bond, rather than double bond, torsion. We also find that MRPT2 methods as well as EOM-SF-CCSD(dT) are capable of quantitatively describing the processes involved in the photoisomerization of systems like PSB3.
International Nuclear Information System (INIS)
Baeck, Kyoung K.; Jeon, Sang Il
2000-01-01
The analytic gradient method for the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) energy has been extended to employ a reduced molecular orbital (MO) space. Not only the innermost core MO s but also some of the outermost virtual MO s can be dropped in the reduced MO space, and a substantial amount of computation time can be reduced without deteriorating the results. In order to study the magnitudes and trends of the effects of the dropped MO s , the geometries and vibrational properties of the ground and excited states of BF, CO, CN, N 2 , AlCl, SiS, P 2 , BCl, AlF, CS, SiO, PN and GeSe are calculated with different sizes of molecular orbital space. The 6-31G and the aug-cc-pVTZ basis sets are employed for all molecules except GeSe for which the 6-311 G and the TZV+f basis sets are used. It is shown that the magnitudes of the drop MO effects are about 0.005 A in bond lengths and about 1% on harmonic frequencies and IR intensities provided that the dropped MO s correspond to (1s), (1s,2s,2p), and (1s,2s,2p,3s,3p) atomic orbitals of the first, the second, and the third row atoms, respectively. The geometries and vibrational properties of the first and the second excited states of HCN and HCN are calculated by using a drastically reduced virtual MO space as well as with the well defined frozen core MO space. The results suggest the possibility of using a very small MO space for qualitative study of valence excited states
Equations of motion for massive spin 2 field coupled to gravity
International Nuclear Information System (INIS)
Buchbinder, I.L.; Gitman, D.M.; Krykhtin, V.A.; Pershin, V.D.
2000-01-01
We investigate the problems of consistency and causality for the equations of motion describing massive spin two field in external gravitational and massless scalar dilaton fields in arbitrary spacetime dimension. From the field theoretical point of view we consider a general classical action with non-minimal couplings and find gravitational and dilaton background on which this action describes a theory consistent with the flat space limit. In the case of pure gravitational background all field components propagate causally. We show also that the massive spin two field can be consistently described in arbitrary background by means of the lagrangian representing an infinite series in the inverse mass. Within string theory we obtain equations of motion for the massive spin two field coupled to gravity from the requirement of quantum Weyl invariance of the corresponding two-dimensional sigma-model. In the lowest order in α' we demonstrate that these effective equations of motion coincide with consistent equations derived in field theory
Equations of motion for massive spin 2 field coupled to gravity
Energy Technology Data Exchange (ETDEWEB)
Buchbinder, I.L. E-mail: ilb@mail.tomsknet.ru; Gitman, D.M. E-mail: gitman@fma.if.usp.br; Krykhtin, V.A. E-mail: krykhtin@phys.dfe.tpu.edu.ru; Pershin, V.D. E-mail: pershin@ic.tsu.ru
2000-09-18
We investigate the problems of consistency and causality for the equations of motion describing massive spin two field in external gravitational and massless scalar dilaton fields in arbitrary spacetime dimension. From the field theoretical point of view we consider a general classical action with non-minimal couplings and find gravitational and dilaton background on which this action describes a theory consistent with the flat space limit. In the case of pure gravitational background all field components propagate causally. We show also that the massive spin two field can be consistently described in arbitrary background by means of the lagrangian representing an infinite series in the inverse mass. Within string theory we obtain equations of motion for the massive spin two field coupled to gravity from the requirement of quantum Weyl invariance of the corresponding two-dimensional sigma-model. In the lowest order in {alpha}' we demonstrate that these effective equations of motion coincide with consistent equations derived in field theory.
Treatment of pairing correlations based on the equations of motion for zero-coupled pair operators
International Nuclear Information System (INIS)
Andreozzi, F.; Covello, A.; Gargano, A.; Ye, L.J.; Porrino, A.
1985-01-01
The pairing problem is treated by means of the equations of motion for zero-coupled pair operators. Exact equations for the seniority-v states of N particles are derived. These equations can be solved by a step-by-step procedure which consists of progressively adding pairs of particles to a core. The theory can be applied at several levels of approximation depending on the number of core states which are taken into account. Some numerical applications to the treatment of v = 0, v = 1, and v = 2 states in the Ni isotopes are performed. The accuracy of various approximations is tested by comparison with exact results. For the seniority-one and seniority-two problems it turns out that the results obtained from the first-order theory are very accurate, while those of higher order calculations are practically exact. Concerning the seniority-zero problem, a fifth-order calculation reproduces quite well the three lowest states
Hovering of model insects: simulation by coupling equations of motion with Navier-Stokes equations.
Wu, Jiang Hao; Zhang, Yan Lai; Sun, Mao
2009-10-01
When an insect hovers, the centre of mass of its body oscillates around a point in the air and its body angle oscillates around a mean value, because of the periodically varying aerodynamic and inertial forces of the flapping wings. In the present paper, hover flight including body oscillations is simulated by coupling the equations of motion with the Navier-Stokes equations. The equations are solved numerically; periodical solutions representing the hover flight are obtained by the shooting method. Two model insects are considered, a dronefly and a hawkmoth; the former has relatively high wingbeat frequency (n) and small wing mass to body mass ratio, whilst the latter has relatively low wingbeat frequency and large wing mass to body mass ratio. The main results are as follows. (i) The body mainly has a horizontal oscillation; oscillation in the vertical direction is about 1/6 of that in the horizontal direction and oscillation in pitch angle is relatively small. (ii) For the hawkmoth, the peak-to-peak values of the horizontal velocity, displacement and pitch angle are 0.11 U (U is the mean velocity at the radius of gyration of the wing), 0.22 c=4 mm (c is the mean chord length) and 4 deg., respectively. For the dronefly, the corresponding values are 0.02 U, 0.05 c=0.15 mm and 0.3 deg., much smaller than those of the hawkmoth. (iii) The horizontal motion of the body decreases the relative velocity of the wings by a small amount. As a result, a larger angle of attack of the wing, and hence a larger drag to lift ratio or larger aerodynamic power, is required for hovering, compared with the case of neglecting body oscillations. For the hawkmoth, the angle of attack is about 3.5 deg. larger and the specific power about 9% larger than that in the case of neglecting the body oscillations; for the dronefly, the corresponding values are 0.7 deg. and 2%. (iv) The horizontal oscillation of the body consists of two parts; one (due to wing aerodynamic force) is proportional to
Generalized quantal equation of motion
International Nuclear Information System (INIS)
Morsy, M.W.; Embaby, M.
1986-07-01
In the present paper, an attempt is made for establishing a generalized equation of motion for quantal objects, in which intrinsic self adjointness is naturally built in, independently of any prescribed representation. This is accomplished by adopting Hamilton's principle of least action, after incorporating, properly, the quantal features and employing the generalized calculus of variations, without being restricted to fixed end points representation. It turns out that our proposed equation of motion is an intrinsically self-adjoint Euler-Lagrange's differential equation that ensures extremization of the quantal action as required by Hamilton's principle. Time dependence is introduced and the corresponding equation of motion is derived, in which intrinsic self adjointness is also achieved. Reducibility of the proposed equation of motion to the conventional Schroedinger equation is examined. The corresponding continuity equation is established, and both of the probability density and the probability current density are identified. (author)
International Nuclear Information System (INIS)
Jannussis, A.; Streclas, A.; Sourlas, D.; Vlachos, K.
1977-01-01
Using the theorem of the derivative of a function of operators with respect to any parameter, we can find the equation of motion of a system in classical mechanics, in canonical as well as in non-canonical mechanics
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory
Czech Academy of Sciences Publication Activity Database
Huntington, L. M.; Demel, Ondřej; Nooijen, M.
2016-01-01
Roč. 12, č. 1 (2016), s. 114-132 ISSN 1549-9618 R&D Projects: GA ČR GJ15-00058Y Institutional support: RVO:61388955 Keywords : MR-EOM * Benchmark applications * variations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.245, year: 2016
Quantization of Equations of Motion
Directory of Open Access Journals (Sweden)
D. Kochan
2007-01-01
Full Text Available The Classical Newton-Lagrange equations of motion represent the fundamental physical law of mechanics. Their traditional Lagrangian and/or Hamiltonian precursors when available are essential in the context of quantization. However, there are situations that lack Lagrangian and/or Hamiltonian settings. This paper discusses a description of classical dynamics and presents some irresponsible speculations about its quantization by introducing a certain canonical two-form ?. By its construction ? embodies kinetic energy and forces acting within the system (not their potential. A new type of variational principle employing differential two-form ? is introduced. Variation is performed over “umbilical surfaces“ instead of system histories. It provides correct Newton-Lagrange equations of motion. The quantization is inspired by the Feynman path integral approach. The quintessence is to rearrange it into an “umbilical world-sheet“ functional integral in accordance with the proposed variational principle. In the case of potential-generated forces, the new approach reduces to the standard quantum mechanics. As an example, Quantum Mechanics with friction is analyzed in detail.
Conservation laws and covariant equations of motion for spinning particles
Obukhov, Yuri N.; Puetzfeld, Dirk
2015-01-01
We derive the Noether identities and the conservation laws for general gravitational models with arbitrarily interacting matter and gravitational fields. These conservation laws are used for the construction of the covariant equations of motion for test bodies with minimal and nonminimal coupling.
Relativistic many-body theory of atomic transitions: the relativistic equation-of-motion approach
International Nuclear Information System (INIS)
Huang, K.N.
1981-01-01
An equation-of-motion approach is used to develop the relativistic many-body theory of atomic transitions. The relativistic equations of motion for transition matrices are formulated using techniques of quantum field theory. To reduce the equation of motion to a tractable form which is appropriate for numerical calculations, a graphical method is employed to resolve the complication arising from the antisymmetrization and angular momentum coupling. The relativistic equation-of-motion method allows an ab initio treatment of correlation and relativistic effects in both closed- and open-shell many-body systems. A special case of the present formulation reduces to the relativistic random-phase approximation
Equations of motion in phase space
International Nuclear Information System (INIS)
Broucke, R.
1979-01-01
The article gives a general review of methods of constructing equations of motion of a classical dynamical system. The emphasis is however on the linear Lagrangian in phase space and the corresponding form of Pfaff's equations of motion. A detailed examination of the problem of changes of variables in phase space is first given. It is shown that the Linear Lagrangian theory falls very naturally out of the classical quadratic Lagrangian theory; we do this with the use of the well-known Lagrange multiplier method. Another important result is obtained very naturally as a by-product of this analysis. If the most general set of 2n variables (coordinates in phase space) is used, the coefficients of the equations of motion are the Poisson Brackets of these variables. This is therefore the natural way of introducing not only Poisson Brackets in Dynamics formulations but also the associated Lie Algebras and their important properties and consequences. We give then several examples to illustrate the first-order equations of motion and their simplicity in relation to general changes of variables. The first few examples are elementary (the harmonic Oscillator) while the last one concerns the motion of a rigid body about a fixed point. In the next three sections we treat the first-order equations of motion as derived from a Linear differential form, sometimes called Birkhoff's equations. We insist on the generality of the equations and especially on the unity of the space-time concept: the time t and the coordinates are here completely identical variables, without any privilege to t. We give a brief review of Cartan's 2-form and the corresponding equations of motion. As an illustration the standard equations of aircraft flight in a vertical plane are derived from Cartan's exterior differential 2-form. Finally we mention in the last section the differential forms that were proposed by Gallissot for the derivation of equations of motion
International Nuclear Information System (INIS)
Roy, G.
1988-11-01
Second order coupling terms for sector bending magnets due to edge effects at high energy are reviewed. Motion in the horizontal plane (bending plane) and in the vertical (nonbending) plane is considered. The model of Heaviside's function is outlined. The case of the complete bending magnet is treated. Three second order coupling terms between the vertical and horizontal planes in a complete bending magnet are found. Their origin is the fringing field, i.e., the intensity difference of the magnetic field between the outside and the inside of the magnet
On the equation of motion in electrodynamics
International Nuclear Information System (INIS)
Papas, C.H.
1975-01-01
A new vector equation of motion in electrodynamics is proposed by replacing the Schott term in the Lorentz-Dirac equation by an expression depending on the electro-magnetic field vectors E and B and the velocity vector V. It is argued that several conceptual difficulties in the Lorentz-Dirac equation disappear while the results remain the same except for extreme high fields and velocities as could be encountered in astrophysics
Relativistic many-body theory of atomic transitions. The relativistic equation-of-motion approach
International Nuclear Information System (INIS)
Huang, K.
1982-01-01
An equation-of-motion approach is used to develop the relativistic many-body theory of atomic transitions. The relativistic equations of motion for transition matrices are formulated with the use of techniques of quantum-field theory. To reduce the equations of motion to a tractable form which is appropriate for numerical calculations, a graphical method to resolve the complication arising from the antisymmetrization and angular-momentum coupling is employed. The relativistic equation-of-motion method allows an ab initio treatment of correlation and relativistic effects in both closed- and open-shell many-body systems. A special case of the present formulation reduces to the relativistic random-phase approximation
The equation of motion of an electron
International Nuclear Information System (INIS)
Kim, K.-J.
1998-01-01
We review the current status of understanding of the equation of motion of an electron. Classically, a consistent linearized theory exists for an electron of finite extent, as long as the size of the electron is larger than the classical electron radius. Nonrelativistic quantum mechanics seems to offer a fine theory even in the point particle limit. Although there is as yet no convincing calculation, it is probable that a quantum electrodynamical result will be at least as well-behaved as is the nonrelativistic quantum mechanical results
Equations of motion for the new D=10 N=1 supergravity-Yang-Mills theory
International Nuclear Information System (INIS)
Vashakidze, Sh.I.
1988-01-01
An on-shell superfield formulation of the dual (type IB) ten-dimensional N=1 supergravity coupled to Yang-Mills theory is presented. The coupling is completely specified in superspace by A-tensor supercurrent which, at the same time, takes into account all superstring corrections in the slope parameter expansion. The complete set of equations of motion is derived
Galileo and the equations of motion
Boccaletti, Dino
2016-01-01
This book is intended as a historical and critical study on the origin of the equations of motion as established in Newton's Principia. The central question that it aims to answer is whether it is indeed correct to ascribe to Galileo the inertia principle and the law of falling bodies. In order to accomplish this task, the study begins by considering theories on the motion of bodies from classical antiquity, and especially those of Aristotle. The theories developed during the Middle Ages and the Renaissance are then reviewed, with careful analysis of the contributions of, for example, the Merton and Parisian Schools and Galileo’s immediate predecessors, Tartaglia and Benedetti. Finally, Galileo’s work is examined in detail, starting from the early writings. Excerpts from individual works are presented, to allow the texts to speak for themselves, and then commented upon. The book provides historical evidence both for Galileo's dependence on his forerunners and for the major breakthroughs that he achieved...
An equation of motion for bubble growth
Energy Technology Data Exchange (ETDEWEB)
Lesage, F.J. [College d' Enseignement General et Professionnel de L' Outaouais, Gatineau, Quebec (Canada). Dept. of Mathematics; Cotton, J.S. [McMaster University, Hamilton, ON (Canada). Dept. of Mechanical Engineering; Robinson, A.J. [Trinity College Dublin (Ireland). Dept. of Mechanical and Manufacturing Engineering
2009-07-01
A mathematical model is developed which describes asymmetric bubble growth, either during boiling or bubble injection from submerged orifices. The model is developed using the integral form of the continuity and momentum equations, resulting in a general expression for the acceleration of the bubble's centre of gravity. The proposed model highlights the need to include acceleration due to an asymmetric gain or loss of mass in order to accurately predict bubble motion. Some scenarios are posed by which the growth of bubbles, particularly idealized bubbles that remain a section of a sphere, must include the fact that bubble growth can be asymmetric. In particular, for approximately hemispherical bubble growth the sum of the forces acting on the bubble is negligible compared with the asymmetric term. Further, for bubble injection from a submerged needle this component in the equation of motion is very significant during the initial rapid growth phase as the bubble issues from the nozzle changing from a near hemisphere to truncated sphere geometry. (author)
Equations of motion in relativistic gravity
Lämmerzahl, Claus; Schutz, Bernard
2015-01-01
The present volume aims to be a comprehensive survey on the derivation of the equations of motion, both in General Relativity as well as in alternative gravity theories. The topics covered range from the description of test bodies, to self-gravitating (heavy) bodies, to current and future observations. Emphasis is put on the coverage of various approximation methods (e.g., multipolar, post-Newtonian, self-force methods) which are extensively used in the context of the relativistic problem of motion. Applications discussed in this volume range from the motion of binary systems -- and the gravitational waves emitted by such systems -- to observations of the galactic center. In particular the impact of choices at a fundamental theoretical level on the interpretation of experiments is highlighted. This book provides a broad and up-do-date status report, which will not only be of value for the experts working in this field, but also may serve as a guideline for students with background in General Relativity who ...
An equation of motion for bubble growth
International Nuclear Information System (INIS)
Lesage, F.J.; Cotton, J.S.; Robinson, A.J.
2009-01-01
A mathematical model is developed which describes asymmetric bubble growth, either during boiling or bubble injection from submerged orifices. The model is developed using the integral form of the continuity and momentum equations, resulting in a general expression for the acceleration of the bubble's centre of gravity. The proposed model highlights the need to include acceleration due to an asymmetric gain or loss of mass in order to accurately predict bubble motion. Some scenarios are posed by which the growth of bubbles, particularly idealized bubbles that remain a section of a sphere, must include the fact that bubble growth can be asymmetric. In particular, for approximately hemispherical bubble growth the sum of the forces acting on the bubble is negligible compared with the asymmetric term. Further, for bubble injection from a submerged needle this component in the equation of motion is very significant during the initial rapid growth phase as the bubble issues from the nozzle changing from a near hemisphere to truncated sphere geometry. (author)
Dynamic field theory and equations of motion in cosmology
Energy Technology Data Exchange (ETDEWEB)
Kopeikin, Sergei M., E-mail: kopeikins@missouri.edu [Department of Physics and Astronomy, University of Missouri, 322 Physics Bldg., Columbia, MO 65211 (United States); Petrov, Alexander N., E-mail: alex.petrov55@gmail.com [Sternberg Astronomical Institute, Lomonosov Moscow State University, Universitetskij Prospect 13, Moscow 119992 (Russian Federation)
2014-11-15
these equations with the bare stress–energy tensor of the baryonic matter. We explicitly work out the covariant field equations of the successive post-Friedmannian approximations of Einstein’s equations in cosmology and derive equations of motion of large and small scale inhomogeneities of dark matter and dark energy. We apply these equations to derive the post-Friedmannian equations of motion of baryonic matter comprising stars, galaxies and their clusters.
Projected coupled cluster theory.
Qiu, Yiheng; Henderson, Thomas M; Zhao, Jinmo; Scuseria, Gustavo E
2017-08-14
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially break certain symmetries. On the other hand, projected Hartree-Fock theory captures the essential physics of many kinds of strong correlations via symmetry breaking and restoration. In this work, we combine and try to retain the merits of these two methods by applying symmetry projection to broken symmetry coupled cluster wave functions. The non-orthogonal nature of states resulting from the application of symmetry projection operators furnishes particle-hole excitations to all orders, thus creating an obstacle for the exact evaluation of overlaps. Here we provide a solution via a disentanglement framework theory that can be approximated rigorously and systematically. Results of projected coupled cluster theory are presented for molecules and the Hubbard model, showing that spin projection significantly improves unrestricted coupled cluster theory while restoring good quantum numbers. The energy of projected coupled cluster theory reduces to the unprojected one in the thermodynamic limit, albeit at a much slower rate than projected Hartree-Fock.
Deriving the equations of motion of porous isotropic media
International Nuclear Information System (INIS)
Pride, S.R.; Gangi, A.F.; Morgan, F.D.
1992-01-01
The equations of motion and stress/strain relations for the linear dynamics of a two-phase, fluid/solid, isotropic, porous material have been derived by a direct volume averaging of the equations of motion and stress-strain relations known to apply in each phase. The equations thus obtained are shown to be consistent with Biot's equations of motion and stress/strain relations; however, the effective fluid density in the equation of relative flow has an unambiguous definition in terms of the tractions acting on the pore walls. The stress/strain relations of the theory correspond to 'quasistatic' stressing (i.e., inertial effects are ignored). It is demonstrated that using such quasistatic stress/strain relations in the equations of motion is justified whenever the wavelengths are greater than a length characteristic of the averaging volume size. 37 refs., 2 figs
General-relativistic celestial mechanics. II. Translational equations of motion
International Nuclear Information System (INIS)
Damour, T.; Soffel, M.; Xu, C.
1992-01-01
The translational laws of motion for gravitationally interacting systems of N arbitrarily composed and shaped, weakly self-gravitating, rotating, deformable bodies are obtained at the first post-Newtonian approximation of general relativity. The derivation uses our recently introduced multi-reference-system method and obtains the translational laws of motion by writing that, in the local center-of-mass frame of each body, relativistic inertial effects combine with post-Newtonian self- and externally generated gravitational forces to produce a global equilibrium (relativistic generalization of d'Alembert's principle). Within the first post-Newtonian approximation [i.e., neglecting terms of order (v/c) 4 in the equations of motion], our work is the first to obtain complete and explicit results, in the form of infinite series, for the laws of motion of arbitrarily composed and shaped bodies. We first obtain the laws of motion of each body as an infinite series exhibiting the coupling of all the (Blanchet-Damour) post-Newtonian multipole moments of this body to the post-Newtonian tidal moments (recently defined by us) felt by this body. We then give the explicit expression of these tidal moments in terms of post-Newtonian multipole moments of the other bodies
Equations of motion for train derailment dynamics
2007-09-11
This paper describes a planar or two-dimensional model to : examine the gross motions of rail cars in a generalized train : derailment. Three coupled, second-order differential equations : are derived from Newton's Laws to calculate rigid-body car : ...
Linear orbit parameters for the exact equations of motion
International Nuclear Information System (INIS)
Parzen, G.
1995-01-01
This paper defines the beta function and other linear orbit parameters using the exact equations of motion. The β, α and ψ functions are redefined using the exact equations. Expressions are found for the transfer matrix and the emittance. The differential equations for η = x/β 1/2 is found. New relationships between α, β, ψ and ν are derived
On equations of motion on complex grassman manifold
International Nuclear Information System (INIS)
Berceanu, S.; Gheorghe, A.
1989-02-01
We investigate the equations of motion on the 'classical' phase space which corresponds to quantum state space in the case of the complex Grassmann manifold appearing in the Hartree-Fock problem. First and second degree polynomial Hamiltonians in bifermion operators are considered. The 'classical' motion corresponding to linear Hamiltonians is described by a Matrix Riccati equation.(authors)
Equation of motion for the axial gravitational superfield
International Nuclear Information System (INIS)
Ogievetsky, V.; Sokatchev, E.
1980-01-01
Transformation properties of the axial supergravitational field variants are investigated. The equation of motion for the axial gravitational superfield is derived by direct variation of the N = 1 supergravity action. The left-hand side of this equation is a component of the torsion tensor, and the right-hand side is the supercurrent. The question about the cosmological term in supergravity is discussed
Self-similarity in the equation of motion of a ship
Directory of Open Access Journals (Sweden)
Gyeong Joong Lee
2014-06-01
Full Text Available If we want to analyze the motion of a body in fluid, we should use rigid-body dynamics and fluid dynamics together. Even if the rigid-body and fluid dynamics are each self-consistent, there arises the problem of self-similar structure in the equation of motion when the two dynamics are coupled with each other. When the added mass is greater than the mass of a body, the calculated motion is divergent because of its self-similar structure. This study showed that the above problem is an inherent problem. This problem of self-similar structure may arise in the equation of motion in which the fluid dynamic forces are treated as external forces on the right hand side of the equation. A reconfiguration technique for the equation of motion using pseudo-added-mass was proposed to resolve the self-similar structure problem; specifically for the case when the fluid force is expressed by integration of the fluid pressure.
Redundancy-free single-particle equation-of-motion method for nuclei. Pt. 1
International Nuclear Information System (INIS)
Rolnick, P.; Goswami, A.; Oregon Univ., Eugene
1986-01-01
The problem of coupling an odd nucleon to the collective states of an even core is considered in the intermediate-coupling limit. It is now well known that such intermediate-coupling calculations in spherical open-shell nuclei necessitate the inclusion of ground-state correlation or backward coupling which gives rise to an overcomplete basic set of states for the diagonalization of the hamiltonian. In a recent letter, we have derived a technique to free the single-particle equation-of-motion method of redundancy. Here we shall apply this redundancy-free equation-of-motion method to intermediate-coupling calculations in two regions of near-spherical odd-mass nuclei where forward coupling alone has not been successful. It is shown that qualitative effects of backward coupling previously reported are not spurious effects of double counting, although they are significantly modified by the removal of redundancy. We also discuss what further modifications of the theory will be needed in order to treat the dynamical interplay of collective and single-particle modes in nuclei self-consistently on the same footing. (orig.)
Effective action and the quantum equation of motion
International Nuclear Information System (INIS)
Branchina, V.; Faivre, H.; Zappala, D.
2004-01-01
We carefully analyze the use of the effective action in dynamical problems, in particular the conditions under which the equation (δΓ)/(δφ) = 0 can be used as a quantum equation of motion and illustrate in detail the crucial relation between the asymptotic states involved in the definition of Γ and the initial state of the system. Also, by considering the quantum-mechanical example of a double-well potential, where we can get exact results for the time evolution of the system, we show that an approximation to the effective potential in the quantum equation of motion that correctly describes the dynamical evolution of the system is obtained with the help of the wilsonian RG equation (already at the lowest order of the derivative expansion), while the commonly used one-loop effective potential fails to reproduce the exact results. (orig.)
Classical equation of motion and anomalous dimensions at leading order
International Nuclear Information System (INIS)
Nii, Keita
2016-01-01
Motivated by a recent paper by Rychkov-Tan http://dx.doi.org/10.1088/1751-8113/48/29/29FT01 , we calculate the anomalous dimensions of the composite operators at the leading order in various models including a ϕ"3-theory in (6−ϵ) dimensions. The method presented here relies only on the classical equation of motion and the conformal symmetry. In case that only the leading expressions of the critical exponents are of interest, it is sufficient to reduce the multiplet recombination discussed in http://dx.doi.org/10.1088/1751-8113/48/29/29FT01 to the classical equation of motion. We claim that in many cases the use of the classical equations of motion and the CFT constraint on two- and three-point functions completely determine the leading behavior of the anomalous dimensions at the Wilson-Fisher fixed point without any input of the Feynman diagrammatic calculation. The method developed here is closely related to the one presented in http://dx.doi.org/10.1088/1751-8113/48/29/29FT01 but based on a more perturbative point of view.
Equations-of-motion approach to a quantum theory of large-amplitude collective motion
International Nuclear Information System (INIS)
Klein, A.
1984-01-01
The equations-of-motion approach to large-amplitude collective motion is implemented both for systems of coupled bosons, also studied in a previous paper, and for systems of coupled fermions. For the fermion case, the underlying formulation is that provided by the generalized Hartree-Fock approximation (or generalized density matrix method). To obtain results valid in the semi-classical limit, as in most previous work, we compute the Wigner transform of quantum matrices in the representation in which collective coordinates are diagonal and keep only the leading contributions. Higher-order contributions can be retained, however, and, in any case, there is no ambiguity of requantization. The semi-classical limit is seen to comprise the dynamics of time-dependent Hartree-Fock theory (TDHF) and a classical canonicity condition. By utilizing a well-known parametrization of the manifold of Slater determinants in terms of classical canonical variables, we are able to derive and understand the equations of the adiabatic limit in full parallelism with the boson case. As in the previous paper, we can thus show: (i) to zero and first order in the adiabatic limit the physics is contained in Villar's equations; (ii) to second order there is consistency and no new conditions. The structure of the solution space (discussed thoroughly in the previous paper) is summarized. A discussion of associated variational principles is given. A form of the theory equivalent to self-consistent cranking is described. A method of solution is illustrated by working out several elementary examples. The relationship to previsous work, especially that of Zelevinsky and Marumori and coworkers is discussed briefly. Three appendices deal respectively with the equations-of-motion method, with useful properties of Slater determinants, and with some technical details associated with the fermion equations of motion. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Peng, Bo; Govind, Niranjan; Apra, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol
2017-02-03
In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics
Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.
2018-02-01
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.
An equations of motion approach for open shell systems
International Nuclear Information System (INIS)
Yeager, D.L.; McKoy, V.
1975-01-01
A straightforward scheme is developed for extending the equations of motion formalism to systems with simple open shell ground states. Equations for open shell random phase approximation (RPA) are given for the cases of one electron outside of a closed shell in a nondegenerate molecular orbital and for the triplet ground state with two electrons outside of a closed shell in degenerate molecular orbitals. Applications to other open shells and extension of the open shell EOM to higher orders are both straightforward. Results for the open shell RPA for lithium atom and oxygen molecule are given
Chaudhuri, Supriya K.; Mukherjee, Prasanta K.; Chaudhuri, Rajat K.; Chattopadhyay, Sudip
2018-04-01
The equation of motion coupled cluster methodology within relativistic framework has been applied to analyze the electron correlation effects on the low lying dipole allowed excited states of Ne and Al3+ under classical and quantum plasma environments. The effect of confinement due to classical plasma has been incorporated through screened Coulomb potential, while that of quantum plasma has been treated by exponential cosine screened Coulomb potential. The confined structural properties investigated are the depression of ionization potential, low lying excitation energies (dipole allowed), oscillator strengths, transition probabilities, and frequency dependent polarizabilities under systematic variation of the plasma-atom coupling strength determined through the screening parameter. Specific atomic systems are chosen for their astrophysical importance and availability of experimental data related to laboratory plasma with special reference to Al3+ ion. Here, we consider 1 s22 s22 p6(1S0)→1 s22 s22 p5 n s /n d (1P1) (n =3 ,4 ) dipole allowed transitions of Ne and Al3+. Results for the free (isolated) atomic systems agree well with those available in the literature. Spectroscopic properties under confinement show systematic and interesting pattern with respect to plasma screening parameter.
Entropy, extremality, euclidean variations, and the equations of motion
Dong, Xi; Lewkowycz, Aitor
2018-01-01
We study the Euclidean gravitational path integral computing the Rényi entropy and analyze its behavior under small variations. We argue that, in Einstein gravity, the extremality condition can be understood from the variational principle at the level of the action, without having to solve explicitly the equations of motion. This set-up is then generalized to arbitrary theories of gravity, where we show that the respective entanglement entropy functional needs to be extremized. We also extend this result to all orders in Newton's constant G N , providing a derivation of quantum extremality. Understanding quantum extremality for mixtures of states provides a generalization of the dual of the boundary modular Hamiltonian which is given by the bulk modular Hamiltonian plus the area operator, evaluated on the so-called modular extremal surface. This gives a bulk prescription for computing the relative entropies to all orders in G N . We also comment on how these ideas can be used to derive an integrated version of the equations of motion, linearized around arbitrary states.
Gauge invariance and equations of motion for closed string modes
Directory of Open Access Journals (Sweden)
B. Sathiapalan
2014-12-01
Full Text Available We continue earlier discussions on loop variables and the exact renormalization group on the string world sheet for closed and open string backgrounds. The world sheet action with a UV regulator is written in a generally background covariant way by introducing a background metric. It is shown that the renormalization group gives background covariant equations of motion – this is the gauge invariance of the graviton. Interaction is written in terms of gauge invariant and generally covariant field strength tensors. The basic idea is to work in Riemann normal coordinates and covariantize the final equation. It turns out that the equations for massive modes are gauge invariant only if the space–time curvature of the (arbitrary background is zero. The exact RG equations give quadratic equations of motion for all the modes including the physical graviton. The level (2,2¯ massive field equations are used to illustrate the techniques. At this level there are mixed symmetry tensors. Gauge invariant interacting equations can be written down. In flat space an action can also be written for the free theory.
Critical behavior in two-dimensional quantum gravity and equations of motion of the string
International Nuclear Information System (INIS)
Das, S.R.; Dhar, A.; Wadia, S.R.
1990-01-01
The authors show how consistent quantization determines the renormalization of couplings in a quantum field theory coupled to gravity in two dimensions. The special status of couplings corresponding to conformally invariant matter is discussed. In string theory, where the dynamical degree of freedom of the two-dimensional metric plays the role of time in target space, these renormalization group equations are themselves the classical equations of motion. Time independent solutions, like classical vacuua, correspond to the situation in which matter is conformally invariant. Time dependent solutions, like tunnelling configurations between vacuua, correspond to special trajectories in theory space. The authors discuss an example of such a trajectory in the space containing the c ≤ 1 minimal models. The authors also discuss the connection between this work and the recent attempts to construct non-pertubative string theories based on matrix models
Weyl-Euler-Lagrange Equations of Motion on Flat Manifold
Directory of Open Access Journals (Sweden)
Zeki Kasap
2015-01-01
Full Text Available This paper deals with Weyl-Euler-Lagrange equations of motion on flat manifold. It is well known that a Riemannian manifold is said to be flat if its curvature is everywhere zero. Furthermore, a flat manifold is one Euclidean space in terms of distances. Weyl introduced a metric with a conformal transformation for unified theory in 1918. Classical mechanics is one of the major subfields of mechanics. Also, one way of solving problems in classical mechanics occurs with the help of the Euler-Lagrange equations. In this study, partial differential equations have been obtained for movement of objects in space and solutions of these equations have been generated by using the symbolic Algebra software. Additionally, the improvements, obtained in this study, will be presented.
The equations of motion of a secularly precessing elliptical orbit
Casotto, S.; Bardella, M.
2013-01-01
The equations of motion of a secularly precessing ellipse are developed using time as the independent variable. The equations are useful when integrating numerically the perturbations about a reference trajectory which is subject to secular perturbations in the node, the argument of pericentre and the mean motion. Usually this is done in connection with Encke's method to ensure minimal rectification frequency. Similar equations are already available in the literature, but they are either given based on the true anomaly as the independent variable or in mixed mode with respect to time through the use of a supporting equation to track the anomaly. The equations developed here form a complete and independent set of six equations in time. Reformulations both of Escobal's and Kyner and Bennett's equations are also provided which lead to a more concise form.
Heisenberg equations of motion for the spin-3/2 field in the presence of an interaction
International Nuclear Information System (INIS)
Nagpal, A.K.
1977-01-01
The Rarita-Schwinger spin-3/2 field interacting with a Dirac field and a scalar field (external) is found to satisfy the Heisenberg equations of motion, in the weak-field limit. This is analogous to the result, for the case of spin-3/2 field minimally coupled with external electromagnetic field, recently obtained by Mainland and Sudarshan (Phys. Rev. D. 8:1088 (1973)). (author)
Analytical Energy Gradients for Excited-State Coupled-Cluster Methods
Wladyslawski, Mark; Nooijen, Marcel
The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit
Equations of motion as constraints: superselection rules, Ward identities
Energy Technology Data Exchange (ETDEWEB)
Asorey, M. [Departamento de Física Teórica, Universidad de Zaragoza,C/Pedro Cerbuna 12, E-50009 Zaragoza (Spain); Balachandran, A.P. [Physics Department, Syracuse University,Physics Building Syracuse, NY 13244 (United States); Institute of Mathematical Sciences, C.I.T Campus,Taramani Chennai 600113 (India); Lizzi, F. [Dipartimento di Fisica “E. Pancini” Università di Napoli Federico II,Via Cintia, 80126 Napoli (Italy); INFN - Sezione di Napoli,Via Cintia, 80126 Napoli (Italy); Departament de Estructura i Constituents de la Matèria, Institut de Ciéncies del Cosmos,Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Catalonia (Spain); Marmo, G. [Dipartimento di Fisica “E. Pancini” Università di Napoli Federico II,Via Cintia, 80126 Napoli (Italy); INFN - Sezione di Napoli,Via Cintia, 80126 Napoli (Italy)
2017-03-27
The meaning of local observables is poorly understood in gauge theories, not to speak of quantum gravity. As a step towards a better understanding we study asymptotic (infrared) transformations in local quantum physics. Our observables are smeared by test functions, at first vanishing at infinity. In this context we show that the equations of motion can be seen as constraints, which generate a group, the group of space and time dependent gauge transformations. This is one of the main points of the paper. Infrared nontrivial effects are captured allowing test functions which do not vanish at infinity. These extended operators generate a larger group. The quotient of the two groups generate superselection sectors, which differentiate different infrared sectors. The BMS group changes the superselection sector, a result long known for its Lorentz subgroup. It is hence spontaneously broken. Ward identities implied by the gauge invariance of the S-matrix generalize the standard results and lead to charge conservation and low energy theorems. Their validity does not require Lorentz invariance.
Locality, bulk equations of motion and the conformal bootstrap
Energy Technology Data Exchange (ETDEWEB)
Kabat, Daniel [Department of Physics and Astronomy, Lehman College, City University of New York,250 Bedford Park Blvd. W, Bronx NY 10468 (United States); Lifschytz, Gilad [Department of Mathematics, Faculty of Natural Science, University of Haifa,199 Aba Khoushy Ave., Haifa 31905 (Israel)
2016-10-18
We develop an approach to construct local bulk operators in a CFT to order 1/N{sup 2}. Since 4-point functions are not fixed by conformal invariance we use the OPE to categorize possible forms for a bulk operator. Using previous results on 3-point functions we construct a local bulk operator in each OPE channel. We then impose the condition that the bulk operators constructed in different channels agree, and hence give rise to a well-defined bulk operator. We refer to this condition as the “bulk bootstrap.” We argue and explicitly show in some examples that the bulk bootstrap leads to some of the same results as the regular conformal bootstrap. In fact the bulk bootstrap provides an easier way to determine some CFT data, since it does not require knowing the form of the conformal blocks. This analysis clarifies previous results on the relation between bulk locality and the bootstrap for theories with a 1/N expansion, and it identifies a simple and direct way in which OPE coefficients and anomalous dimensions determine the bulk equations of motion to order 1/N{sup 2}.
Non-Noether conserved quantity for differential equations of motion in the phase space
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
A non-Noether conserved quantity for the differential equations of motion of mechanical systems in the phase space is studied. The differential equations of motion of the systems are established and the determining equations of Lie symmetry are given. An existence theorem of non-Noether conserved quantity is obtained. An example is given to illustrate the application of the result.
Geometrical-integrability constraints and equations of motion in four plus extended super spaces
International Nuclear Information System (INIS)
Chau, L.L.
1987-01-01
It is pointed out that many equations of motion in physics, including gravitational and Yang-Mills equations, have a common origin: i.e. they are the results of certain geometrical integrability conditions. These integrability conditions lead to linear systems and conservation laws that are important in integrating these equations of motion
Post-1-Newtonian equations of motion for systems of arbitrarily structured bodies
International Nuclear Information System (INIS)
Racine, Etienne; Flanagan, Eanna E.
2005-01-01
We give a surface-integral derivation of post-1-Newtonian translational equations of motion for a system of arbitrarily structured bodies, including the coupling to all the bodies' mass and current multipole moments. The derivation requires only that the post-1-Newtonian vacuum field equations are satisfied in weak field regions between the bodies; the bodies' internal gravity can be arbitrarily strong. In particular, black holes are not excluded. The derivation extends previous results due to Damour, Soffel, and Xu (DSX) for weakly self-gravitating bodies in which the post-1-Newtonian field equations are satisfied everywhere. The derivation consists of a number of steps: (i) The definition of each body's current and mass multipole moments and center-of-mass world line in terms of the behavior of the metric in a weak field region surrounding the body. (ii) The definition for each body of a set of gravitoelectric and gravitomagnetic tidal moments that act on that body, again in terms of the behavior of the metric in a weak field region surrounding the body. For the special case of weakly self-gravitating bodies, our definitions of these multipole and tidal moments agree with definitions given previously by DSX. (iii) The derivation of a formula, for any given body, of the second time derivative of its mass dipole moment in terms of its other multipole and tidal moments and their time derivatives. This formula was obtained previously by DSX for weakly self-gravitating bodies. (iv) A derivation of the relation between the tidal moments acting on each body and the multipole moments and center-of-mass world lines of all the other bodies. A formalism to compute this relation was developed by DSX; we simplify their formalism and compute the relation explicitly. (v) The deduction from the previous steps of the explicit translational equations of motion, whose form has not been previously derived
Post-1-Newtonian equations of motion for systems of arbitrarily structured bodies
Racine, Étienne; Flanagan, Éanna É.
2005-02-01
We give a surface-integral derivation of post-1-Newtonian translational equations of motion for a system of arbitrarily structured bodies, including the coupling to all the bodies' mass and current multipole moments. The derivation requires only that the post-1-Newtonian vacuum field equations are satisfied in weak field regions between the bodies; the bodies' internal gravity can be arbitrarily strong. In particular, black holes are not excluded. The derivation extends previous results due to Damour, Soffel, and Xu (DSX) for weakly self-gravitating bodies in which the post-1-Newtonian field equations are satisfied everywhere. The derivation consists of a number of steps: (i) The definition of each body’s current and mass multipole moments and center-of-mass world line in terms of the behavior of the metric in a weak field region surrounding the body. (ii) The definition for each body of a set of gravitoelectric and gravitomagnetic tidal moments that act on that body, again in terms of the behavior of the metric in a weak field region surrounding the body. For the special case of weakly self-gravitating bodies, our definitions of these multipole and tidal moments agree with definitions given previously by DSX. (iii) The derivation of a formula, for any given body, of the second time derivative of its mass dipole moment in terms of its other multipole and tidal moments and their time derivatives. This formula was obtained previously by DSX for weakly self-gravitating bodies. (iv) A derivation of the relation between the tidal moments acting on each body and the multipole moments and center-of-mass world lines of all the other bodies. A formalism to compute this relation was developed by DSX; we simplify their formalism and compute the relation explicitly. (v) The deduction from the previous steps of the explicit translational equations of motion, whose form has not been previously derived.
Equations of motion for free-flight systems of rotating-translating bodies
International Nuclear Information System (INIS)
Hodapp, A.E. Jr.
1976-09-01
General vector differential equations of motion are developed for a system of rotating-translating, unbalanced, constant mass bodies. Complete flexibility is provided in placement of the reference coordinates within the system of bodies and in placement of body fixed axes within each body. Example cases are presented to demonstrate the ease in reduction of these equations to the equations of motion for systems of interest
Equation of motion method to describe quasiparticle structures in transitional and deformed nuclei
International Nuclear Information System (INIS)
Doenau, F.
1985-01-01
The development of the experimental techniques will supply one with more and more complete level schemes and transition matrix elements. This is a great challenge for the theorists to put the right questions and to work out the models accordingly. In this respect the method of equation of motion (EQM) seems to be a sulitable approach the inherent possibilities of which are yet not fully explored. The EQM is sketched for the case of one-quasiparticle (1qp) excitation in odd-mass nuclei. The coupling of a particle to the quasrupole and pair field is treated using the IBA for the collective degrees of freedom. Physical implications are shortly discussed. The selfconsistent aspects of the theory are considered. A perturbational treatment is proposed to construct the physical subspace that is necessary to perform selfconsistent calculations of the collective core energies. The EQM is formulated for the two-quasiparticle (2qp) excitations in transitional nuclei inclusive the coupling to the collective excitations (0 qp space). EQM can be widely applied to describe the complicated interplay between collective degrees of freedom and quasiparticle configurations are concluded
Equations of motion of test particles for solving the spin-dependent Boltzmann–Vlasov equation
Energy Technology Data Exchange (ETDEWEB)
Xia, Yin [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); University of Chinese Academy of Science, Beijing 100049 (China); Xu, Jun, E-mail: xujun@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Li, Bao-An [Department of Physics and Astronomy, Texas A& M University-Commerce, Commerce, TX 75429-3011 (United States); Department of Applied Physics, Xi' an Jiao Tong University, Xi' an 710049 (China); Shen, Wen-Qing [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)
2016-08-10
A consistent derivation of the equations of motion (EOMs) of test particles for solving the spin-dependent Boltzmann–Vlasov equation is presented. The resulting EOMs in phase space are similar to the canonical equations in Hamiltonian dynamics, and the EOM of spin is the same as that in the Heisenburg picture of quantum mechanics. Considering further the quantum nature of spin and choosing the direction of total angular momentum in heavy-ion reactions as a reference of measuring nucleon spin, the EOMs of spin-up and spin-down nucleons are given separately. The key elements affecting the spin dynamics in heavy-ion collisions are identified. The resulting EOMs provide a solid foundation for using the test-particle approach in studying spin dynamics in heavy-ion collisions at intermediate energies. Future comparisons of model simulations with experimental data will help to constrain the poorly known in-medium nucleon spin–orbit coupling relevant for understanding properties of rare isotopes and their astrophysical impacts.
BCS superconductivity for weakly coupled clusters
International Nuclear Information System (INIS)
Friedel, J.
1992-01-01
BCS superconductivity is expected to have fairly high critical temperatures when clusters of moderate sizes are weakly coupled to form a crystal. This remark extends to quasi zerodimensional cases, a remark initially made by Labbe for quasi one-dimensional ones and by Hirsch, Bok and Labbe for quasi twodimensional ones. Possible applications are envisaged for twodimensional clusters (fullerene) or threedimensional ones (metal clusters, Chevrel phases). Conditions for optimal applicability of the scheme are somewhat restricted. (orig.)
Levy, Tal J; Rabani, Eran
2013-04-28
We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a hierarchy of equations; however, its accuracy is questioned. We focus on 4 different closures, 2 of which were previously proposed in the context of the single quantum dot system (Anderson impurity model) and were extended to the double quantum dot array, and develop 2 new closures. Results for the differential conductance are compared to those attained by a master equation approach known to be accurate for weak system-leads couplings and high temperatures. While all 4 closures provide an accurate description of the Coulomb blockade and other transport properties in the single quantum dot case, they differ in the case of the double quantum dot array, where only one of the developed closures provides satisfactory results. This is rationalized by comparing the poles of the Green functions to the exact many-particle energy differences for the isolate system. Our analysis provides means to extend the equation-of-motion technique to more elaborate models of large bridge systems with strong electronic interactions.
Equations of motion of higher-spin gauge fields as a free differential algebra
International Nuclear Information System (INIS)
Vasil'ev, M.A.
1988-01-01
It is shown that the introduction of auxiliary dynamical variables that generalize the gravitational Weyl tensor permits one to reduce the equations of motion of free massless fields of all spins in the anti-de Sitter O(3,2) space to a form characteristic of free differential algebras. The equations of motion of auxiliary gauge fields introduced previously are modified analogously. Arguments are presented to the effect that the equations of motion of interacting massless fields of all spins should be described in terms of a free differential algebra which is a deformation of a known free differential algebra generated by 1- and 0-forms in the adjoint representation of a nonabelian superalgebra of higher spins and auxiliary fields
Pure gauge configurations and solutions to fermionic superstring field theory equations of motion
International Nuclear Information System (INIS)
Aref'eva, I Ya; Gorbachev, R V; Medvedev, P B
2009-01-01
Recent results on solutions to the equation of motion of the cubic fermionic string field theory and an equivalence of nonpolynomial and cubic string field theory are discussed. To have the possibility of dealing with both GSO(+) and GSO(-) sectors in the uniform way, a matrix formulation for the NS fermionic SFT is used. In constructions of analytical solutions to open-string field theories truncated pure gauge configurations parametrized by wedge states play an essential role. The matrix form of this parametrization for NS fermionic SFT is presented. Using the cubic open superstring field theory as an example we demonstrate explicitly that for the large parameter of the perturbation expansion these truncated pure gauge configurations give divergent contributions to the equations of motion on the subspace of the wedge states. The perturbation expansion is corrected by adding extra terms that are just those necessary for the equation of motion contracted with the solution itself to be satisfied.
Simulation of circularly polarized luminescence spectra using coupled cluster theory
Energy Technology Data Exchange (ETDEWEB)
McAlexander, Harley R.; Crawford, T. Daniel, E-mail: crawdad@vt.edu [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)
2015-04-21
We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD-DFT) and available experimental data for both valence and Rydberg transitions. For two of the compounds, we obtained optimized geometries of the lowest several excited states using both EOM-CCSD and TD-DFT and determined that structures and EOM-CCSD transition properties obtained with each structure were sufficiently similar that TD-DFT optimizations were acceptable for the remaining test cases. Agreement between EOM-CCSD and the Becke three-parameter exchange function and Lee-Yang-Parr correlation functional (B3LYP) corrected using the Coulomb attenuating method (CAM-B3LYP) is typically good for most of the transitions, though agreement with the uncorrected B3LYP functional is significantly worse for all reported properties. The choice of length vs. velocity representation of the electric dipole operator has little impact on the EOM-CCSD transition strengths for nearly all of the states we examined. For a pair of closely related β, γ-enones, (1R)-7-methylenebicyclo[2.2.1]heptan-2-one and (1S)-2-methylenebicyclo[2.2.1]heptan-7-one, we find that EOM-CCSD and CAM-B3LYP agree with the energetic ordering of the two possible excited-state conformations, resulting in good agreement with experimental rotatory strengths in both absorption and emission, whereas B3LYP yields a qualitatively incorrect result for the CPL signal of (1S)-2-methylenebicyclo[2.2.1]heptan-7-one. Finally, we predict that one of the compounds considered here, trans-bicyclo[3.3.0]octane-3,7-dione, is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL
A canonical form of the equation of motion of linear dynamical systems
Kawano, Daniel T.; Salsa, Rubens Goncalves; Ma, Fai; Morzfeld, Matthias
2018-03-01
The equation of motion of a discrete linear system has the form of a second-order ordinary differential equation with three real and square coefficient matrices. It is shown that, for almost all linear systems, such an equation can always be converted by an invertible transformation into a canonical form specified by two diagonal coefficient matrices associated with the generalized acceleration and displacement. This canonical form of the equation of motion is unique up to an equivalence class for non-defective systems. As an important by-product, a damped linear system that possesses three symmetric and positive definite coefficients can always be recast as an undamped and decoupled system.
Equations of motion for a rotor blade, including gravity, pitch action and rotor speed variations
DEFF Research Database (Denmark)
Kallesøe, Bjarne Skovmose
2007-01-01
This paper extends Hodges-Dowell's partial differential equations of blade motion, by including the effects from gravity, pitch action and varying rotor speed. New equations describing the pitch action and rotor speeds are also derived. The physical interpretation of the individual terms...... in the equations is discussed. The partial differential equations of motion are approximated by ordinary differential equations of motion using an assumed mode method. The ordinary differential equations are used to simulate a sudden pitch change of a rotating blade. This work is a part of a project on pitch blade...
International Nuclear Information System (INIS)
Nagpal, A.K.
1978-01-01
Contrary to the prevalent belief, it is shown here that for the spin-3/2 Rarita-Schwinger field in the presence of a fully quantized interaction, the (anti) commutation relations are compatible with the Heisenberg equations of motion. The latter are indeed the same as the Lagrangian equations of motion. Further, it is shown that the validity of the Heisenberg equations of motion does not depend upon the choice of the canonical variables
Equations of Motion of Free-Floating Spacecraft-Manipulator Systems: An Engineer's Tutorial
Directory of Open Access Journals (Sweden)
Markus Wilde
2018-04-01
Full Text Available The paper provides a step-by-step tutorial on the Generalized Jacobian Matrix (GJM approach for modeling and simulation of spacecraft-manipulator systems. The General Jacobian Matrix approach describes the motion of the end-effector of an underactuated manipulator system solely by the manipulator joint rotations, with the attitude and position of the base-spacecraft resulting from the manipulator motion. The coupling of the manipulator motion with the base-spacecraft are thus expressed in a generalized inertia matrix and a GJM. The focus of the paper lies on the complete analytic derivation of the generalized equations of motion of a free-floating spacecraft-manipulator system. This includes symbolic analytic expressions for all inertia property matrices of the system, including their time derivatives and joint-angle derivatives, as well as an expression for the generalized Jacobian of a generic point on any link of the spacecraft-manipulator system. The kinematics structure of the spacecraft-manipulator system is described both in terms of direction-cosine matrices and unit quaternions. An additional important contribution of this paper is to propose a new and more detailed definition for the modes of maneuvering of a spacecraft-manipulator. In particular, the two commonly used categories free-flying and free-floating are expanded by the introduction of five categories, namely floating, rotation-floating, rotation-flying, translation-flying, and flying. A fully-symbolic and a partially-symbolic option for the implementation of a numerical simulation model based on the proposed analytic approach are introduced and exemplary simulation results for a planar four-link spacecraft-manipulator system and a spatial six-link spacecraft manipulator system are presented.
The equation of motion of an electron: a debate in classical and quantum physics
International Nuclear Information System (INIS)
Kim, K.-J.
1999-01-01
The current status of understanding of the equation of motion of an electron is summarized. Classically, a consistent, linearized theory exists for an electron of finite extent, as long as the size of the electron is larger than the classical electron radius. Nonrelativistic quantum mechanics seems to offer a tine theory even in the point-particle limit
Equations of motion for a radiating charged particle in electromagnetic fields on curved spacetime
International Nuclear Information System (INIS)
Prasanna, A.R.
1982-11-01
In this note we present the equations of motion for a radiating charged particle in the framework of general relativity and give a formal procedure of solving the system numerically using iterations, when the motion is confined to the equatorial plane. (author)
Equations of motion for anisotropic nonlinear elastic continuum in gravitational field
International Nuclear Information System (INIS)
Sokolov, S.N.
1994-01-01
Equations of motion for anisotropic nonlinear elastic continuum in the gravitational field are written in the form convenient for numerical calculations. The energy-stress tensor is expressed through scalar and tensor products of three vectors frozen in the continuum. Examples of expansion of the energy-stress tensor into scalar and tensor invariants corresponding to some crystal classes are given. 47 refs
Einstein's equations of motion in the gravitational field of an oblate ...
African Journals Online (AJOL)
In an earlier paper we derived Einstein's geometrical gravitational field equations for the metric tensor due to an oblate spheroidal massive body. In this paper we derive the corresponding Einstein's equations of motion for a test particle of nonzero rest mass in the gravitational field exterior to a homogeneous oblate ...
Newton\\'s equation of motion in the gravitational field of an oblate ...
African Journals Online (AJOL)
In this paper, we derived Newton's equation of motion for a satellite in the gravitational scalar field of a uniformly rotating, oblate spheriodal Earth using spheriodal coordinates. The resulting equation is solved for the corresponding precession and the result compared with similar ones. JONAMP Vol. 11 2007: pp. 279-286 ...
Equations of motion of a particle interacting with a scalar field
International Nuclear Information System (INIS)
Sato, N.K.
1984-01-01
The equations of motion of a particle (nucleon) interacting with a escalar (mesonic) field are derived by the energy momentum tensor moments method of Papapetrou. After a detailed study of the mesonic radiation field the expression of the reactive radiation force of the field upon the particle is established. (Author) [pt
Poincaré-MacMillan Equations of Motion for a Nonlinear Nonholonomic Dynamical System
Amjad, Hussain; Syed Tauseef, Mohyud-Din; Ahmet, Yildirim
2012-03-01
MacMillan's equations are extended to Poincaré's formalism, and MacMillan's equations for nonlinear nonholonomic systems are obtained in terms of Poincaré parameters. The equivalence of the results obtained here with other forms of equations of motion is demonstrated. An illustrative example of the theory is provided as well.
Equations of motion of compact binaries at the third post-Newtonian ...
Indian Academy of Sciences (India)
complete equations of motion and associated energy at the 3PN order are given in the case of circular orbits. ... Working at such a high approximation level as the 3PN one does not rep- resent a purely academic exercise. The current network ...
The classical equations of motion for a spinning point particle with charge and magnetic moment
International Nuclear Information System (INIS)
Rowe, E.G.P.; Rowe, G.T.
1987-01-01
The classical, special relativistic equations of motion are derived for a spinning point particle interacting with the electromagnetic field through its charge and magnetic moment. Radiation reaction is included. The energy tensors for the particle and for the field are developed as well-defined distributions; consequently no infinities appear. The magnitude of spin and the rest mass are conserved. (orig.)
Equation of Motion of an Interstellar Bussard Ramjet with Radiation and Mass Losses
Semay, Claude; Silvestre-Brac, Bernard
2008-01-01
An interstellar Bussard ramjet is a spaceship using the protons of the interstellar medium in a fusion engine to produce thrust. In recent papers, it was shown that the relativistic equation of motion of an ideal ramjet and that of a ramjet with radiation loss are analytical. When a mass loss appears, the limit speed of the ramjet is more strongly…
Equations-of-motion treatment of pairing correlations: Seniority-one states
International Nuclear Information System (INIS)
Andreozzi, F.; Covello, A.; Gargano, A.; Porrino, A.
1988-01-01
In prior work we have developed an equations-of-motion method for treating seniority-one states in pairing-force theory. Here we present a new and simpler version of that method. Some numerical applications to Sn isotopes show its considerable practical value
On the integration of equations of motion for particle-in-cell codes
Czech Academy of Sciences Publication Activity Database
Fuchs, Vladimír; Gunn, J. P.
2006-01-01
Roč. 214, - (2006), s. 299-315 ISSN 0021-9991 R&D Projects: GA ČR GA202/04/0360 Institutional research plan: CEZ:AV0Z20430508 Keywords : Equations of motion * 2nd order integration methods * nonlinear oscillations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.328, year: 2006
A review of some basic aspects related to integration of airplane’s equations of motion
Directory of Open Access Journals (Sweden)
Dan TURCANU
2017-09-01
Full Text Available Numerical integration of the airplane’s equations of motion has long been considered among the most fundamental calculations in airplane’s analysis. Numerical algorithms have been implemented and experimentally validated. However, the need for superior speed and accuracy is still very topical, as, nowadays, various optimization algorithms rely heavily on data generated from the integration of the equations of motion and having access to larger amounts of data can increase the quality of the optimization. Now, for a number of decades, engineers have relied heavily on commercial codes based on automatically selected integration steps. However, optimally chosen constant integration steps can save time and allows for larger numbers of integrations to be performed. Yet, the basic papers that presented the fundamentals of numerical integration, as applied to airplane’s equations of motion are nowadays not easy to locate. Consequently, this paper presents a review of basic aspects related to the integration of airplane’s equation of motion. The discussion covers fundamentals of longitudinal and lateral-directional motion as well as the implementation of some numerical integration methods. The relation between numerical integration steps, accuracy, computational resource usage, numerical stability and their relation with the parameters describing the dynamic response of the airplane is considered and suggestions are presented for a faster yet accurate numerical integration.
Equations of motion in general relativity of a small charged black hole
International Nuclear Information System (INIS)
Futamase, T.; Hogan, P. A.; Itoh, Y.
2008-01-01
We present the details of a model in general relativity of a small charged black hole moving in an external gravitational and electromagnetic field. The importance of our model lies in the fact that we can derive the equations of motion of the black hole from the Einstein-Maxwell vacuum field equations without encountering infinities. The key assumptions which we base our results upon are that (a) the black hole is isolated and (b) near the black hole the wave fronts of the radiation generated by its motion are smoothly deformed spheres. The equations of motion which emerge fit the pattern of the original DeWitt and Brehme equations of motion (after they 'renormalize'). Our calculations are carried out in a coordinate system in which the null hypersurface histories of the wave fronts can be specified in a simple way, with the result that we obtain a new explicit form, particular to our model, for the well-known ''tail term'' in the equations of motion.
Sakurai, Atsunori; Tanimura, Yoshitaka
2011-04-28
To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the
International Nuclear Information System (INIS)
Metsaev, R.R.; Tseytlin, A.A.
1987-01-01
We prove the on-shell equivalence of the order α' terms in the string effective equations (for the graviton, dilaton and the antisymmetric tensor) to the vanishing of the corresponding (two-loop) terms in the Weyl anomaly coefficients for the general bosonic σ-model. We first determine the α' term in the string effective action starting with the known expression for the 3- and 4-point string amplitudes. Then we compute the two-loop β-function in the general σ-model with the antisymmetric tensor coupling. Special emphasis is made on the renormalization scheme dependence of the β-function. Our result disagrees with the previously known one and cannot be manifestly expressed in terms of the generalized curvature for the connection with torsion. We also prove (to the order α' 2 ) that the parallelizable spaces are solutions of the string equations of motion and establish the complete 3-loop expression for the 'central charge' coefficient. (orig.)
Coupled Cluster Theory for Large Molecules
DEFF Research Database (Denmark)
Baudin, Pablo
This thesis describes the development of local approximations to coupled cluster (CC) theory for large molecules. Two different methods are presented, the divide–expand–consolidate scheme (DEC), for the calculation of ground state energies, and a local framework denoted LoFEx, for the calculation...
The polarizable embedding coupled cluster method
DEFF Research Database (Denmark)
Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob
2011-01-01
We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
Scott, Charles J. C.; Thom, Alex J. W.
2017-09-01
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linear behavior of a coupled cluster wavefunction representation, we propose new approaches based on an intuitive, well-defined condition for sampling weights and on sampling the expansion in cluster operators of different excitation levels. We term these modifications even and truncated selections, respectively. Utilising both approaches demonstrates dramatically improved calculation stability as well as reduced computational and memory costs. These modifications are particularly effective at higher truncation levels owing to the large number of terms within the cluster expansion that can be neglected, as demonstrated by the reduction of the number of terms to be sampled when truncating at triple excitations by 77% and hextuple excitations by 98%.
Seniority-based coupled cluster theory
International Nuclear Information System (INIS)
Henderson, Thomas M.; Scuseria, Gustavo E.; Bulik, Ireneusz W.; Stein, Tamar
2014-01-01
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but can do so with low polynomial scaling (N 3 , disregarding the two-electron integral transformation from atomic to molecular orbitals). We show here several examples illustrating the success of pCCD in reproducing both the DOCI energy and wave function and show how this success frequently comes about. What DOCI and pCCD lack are an effective treatment of dynamic correlations, which we here add by including higher-seniority cluster amplitudes which are excluded from pCCD. This frozen pair coupled cluster approach is comparable in cost to traditional closed-shell coupled cluster methods with results that are competitive for weakly correlated systems and often superior for the description of strongly correlated systems
Daivis, Peter J; Todd, B D
2006-05-21
We present a simple and direct derivation of the SLLOD equations of motion for molecular simulations of general homogeneous flows. We show that these equations of motion (1) generate the correct particle trajectories, (2) conserve the total thermal momentum without requiring the center of mass to be located at the origin, and (3) exactly generate the required energy dissipation. These equations of motion are compared with the g-SLLOD and p-SLLOD equations of motion, which are found to be deficient. Claims that the SLLOD equations of motion are incorrect for elongational flows are critically examined and found to be invalid. It is confirmed that the SLLOD equations are, in general, non-Hamiltonian. We derive a Hamiltonian from which they can be obtained in the special case of a symmetric velocity gradient tensor. In this case, it is possible to perform a canonical transformation that results in the well-known DOLLS tensor Hamiltonian.
Quantum Theory of Conducting Matter Newtonian Equations of Motion for a Bloch Electron
Fujita, Shigeji
2007-01-01
Quantum Theory of Conducting Matter: Newtonian Equations of Motion for a Bloch Electron targets scientists, researchers and graduate-level students focused on experimentation in the fields of physics, chemistry, electrical engineering, and material sciences. It is important that the reader have an understanding of dynamics, quantum mechanics, thermodynamics, statistical mechanics, electromagnetism and solid-state physics. Many worked-out problems are included in the book to aid the reader's comprehension of the subject. The Bloch electron (wave packet) moves by following the Newtonian equation of motion. Under an applied magnetic field B the electron circulates around the field B counterclockwise or clockwise depending on the curvature of the Fermi surface. The signs of the Hall coefficient and the Seebeck coefficient are known to give the sign of the major carrier charge. For alkali metals, both are negative, indicating that the carriers are "electrons." These features arise from the Fermi surface difference...
International Nuclear Information System (INIS)
Bodmer, A.R.
1978-01-01
The study of high energy heavy ion reactions includes the three principle a priori approaches used for central collisions, namely, hydrodynamics, cascade--Boltzman equation, and the classical equations of motion. While no clearly justified central or near central collisions are found, the classical equations of motion are used to illustrate some general features of these reactions. It is expected that the hot nuclear matter produced in such collisions is a dense, viscous, and thermally conductive fluid with important nonequilibrium and nonclassical features, rapidity, distribution, noncentral collisions, potential dependent effects for a given two-body scattering, and c.m. cross sections for a central collision with given parameters are among the properties considered. 12 references
The centripetal force law and the equation of motion for a particle on a curved hypersurface
International Nuclear Information System (INIS)
Hu, L.D.; Lian, D.K.; Liu, Q.H.
2016-01-01
It is pointed out that the current form of the extrinsic equation of motion for a particle constrained to remain on a hypersurface is in fact a half-finished version; for it is established without regard to the fact that the particle can never depart from the geodesics on the surface. Once this fact is taken into consideration, the equation takes the same form as that for the centripetal force law, provided that the symbols are re-interpreted so that the law is applicable for higher dimensions. The controversial issue of constructing operator forms of these equations is addressed, and our studies show the quantization of constrained system based on the extrinsic equation of motion is preferable. (orig.)
Instanton calculus without equations of motion: semiclassics from monodromies of a Riemann surface
Gulden, Tobias; Janas, Michael; Kamenev, Alex
2015-02-01
Instanton calculations in semiclassical quantum mechanics rely on integration along trajectories which solve classical equations of motion. However in systems with higher dimensionality or complexified phase space these are rarely attainable. A prime example are spin-coherent states which are used e.g. to describe single molecule magnets (SMM). We use this example to develop instanton calculus which does not rely on explicit solutions of the classical equations of motion. Energy conservation restricts the complex phase space to a Riemann surface of complex dimension one, allowing to deform integration paths according to Cauchy’s integral theorem. As a result, the semiclassical actions can be evaluated without knowing actual classical paths. Furthermore we show that in many cases such actions may be solely derived from monodromy properties of the corresponding Riemann surface and residue values at its singular points. As an example, we consider quenching of tunneling processes in SMM by an applied magnetic field.
Nonlinear model of a rotating hub-beams structure: Equations of motion
Warminski, Jerzy
2018-01-01
Dynamics of a rotating structure composed of a rigid hub and flexible beams is presented in the paper. A nonlinear model of a beam takes into account bending, extension and nonlinear curvature. The influence of geometric nonlinearity and nonconstant angular velocity on dynamics of the rotating structure is presented. The exact equations of motion and associated boundary conditions are derived on the basis of the Hamilton's principle. The simplification of the exact nonlinear mathematical model is proposed taking into account the second order approximation. The reduced partial differential equations of motion together with associated boundary conditions can be used to study natural or forced vibrations of a rotating structure considering constant or nonconstant angular speed of a rigid hub and an arbitrary number of flexible blades.
Higher equations of motion in N=2 superconformal Liouville field theory
International Nuclear Information System (INIS)
Ahn, Changrim; Stanishkov, Marian; Stoilov, Michail
2011-01-01
We present an infinite set of higher equations of motion in N=2 supersymmetric Liouville field theory. They are in one to one correspondence with the degenerate representations and are enumerated in addition to the U(1) charge ω by the positive integers m or (m,n) respectively. We check that in the classical limit these equations hold as relations among the classical fields.
Equations of motion derived from a generalization of Einstein's equation for the gravitational field
International Nuclear Information System (INIS)
Mociutchi, C.
1980-01-01
The extended Einstein's equation, combined with a vectorial theory of maxwellian type of the gravitational field, leads to: a) the equation of motion; b) the equation of the trajectory for the static case of spherical symmetry, the test particle having a rest mass other than zero, and c) the propagation of light on null geodesics. All the basic tests of the theory given by Einstein's extended equation. Thus, the new theory of gravitation suggested by us is competitive. (author)
Seniority truncation in an equations-of-motion approach to the shell model
International Nuclear Information System (INIS)
Covello, A.; Andreozzi, F.; Gargano, A.; Porrino, A.
1989-01-01
This paper presents an equations-of-motion method for treating shell-model problems within the framework of the seniority scheme. This method can be applied at many levels of approximation and represents therefore a valuable tool to further reduce seniority truncated shell-model spaces. To show its practical value the authors report some results of an extensive study of the N = 82 isotones which is currently under way
Prompt form of relativistic equations of motion in a model of singular lagrangian formalism
International Nuclear Information System (INIS)
Gajda, R.P.; Duviryak, A.A.; Klyuchkovskij, Yu.B.
1983-01-01
The purpose of the paper is to develope the way of transition from equations of motion in singular lagrangian formalism to three-dimensional equations of Newton type in the prompt form of dynamics in the framework of c -2 parameter expansion (s. c. quasireltativistic approaches), as well as to find corresponding integrals of motion. The first quasirelativistifc approach for Dominici, Gomis, Longhi model was obtained and investigated
Equation of motion method in appearance potential spectra of simple metals
International Nuclear Information System (INIS)
Tay, G.
2004-01-01
Full Text. The equation of motion method is applied to function Tk 1 K 2 K 3 K 4 which describes, the propagation of two particles in the presence of the core hole. Neglecting final state interactions and assuming constant matrix elements, X-ray yield and the associated appearance potential spectrum is found to depend on the convolution of the empty density of states above the Fermi level of the metal. (author)
Equations of motion for a spectrum-generating algebra: Lipkin-Meshkov-Glick model
International Nuclear Information System (INIS)
Rosensteel, G; Rowe, D J; Ho, S Y
2008-01-01
For a spectrum-generating Lie algebra, a generalized equations-of-motion scheme determines numerical values of excitation energies and algebra matrix elements. In the approach to the infinite particle number limit or, more generally, whenever the dimension of the quantum state space is very large, the equations-of-motion method may achieve results that are impractical to obtain by diagonalization of the Hamiltonian matrix. To test the method's effectiveness, we apply it to the well-known Lipkin-Meshkov-Glick (LMG) model to find its low-energy spectrum and associated generator matrix elements in the eigenenergy basis. When the dimension of the LMG representation space is 10 6 , computation time on a notebook computer is a few minutes. For a large particle number in the LMG model, the low-energy spectrum makes a quantum phase transition from a nondegenerate harmonic vibrator to a twofold degenerate harmonic oscillator. The equations-of-motion method computes critical exponents at the transition point
General relativistic continuum mechanics and the post-Newtonian equations of motion
International Nuclear Information System (INIS)
Morrill, T.H.
1991-01-01
Aspects are examined of general relativistic continuum mechanics. Perfectly elastic materials are dealt with but not exclusively. The derivation of their equations of motion is emphasized, in the post-Newtonian approximation. A reformulation is presented based on the tetrad formalism, of Carter and Quintana's theory of general relativistic elastic continua. A field Lagrangian is derived describing perfect material media; show that the usual covariant conservations law for perfectly elastic media is fully equivalent to the Euler-Lagrange equations describing these same media; and further show that the equations of motion for such materials follow directly from Einstein's field equations. In addition, a version of this principle shows that the local mass density in curved space-time partially depends on the amount and distribution of mass energy in the entire universe and is related to the mass density that would occur if space-time were flat. The total Lagrangian was also expanded in an EIH (Einstein, Infeld, Hoffmann) series to obtain a total post-Newtonian Lagrangian. The results agree with those found by solving Einstein's equations for the metric coefficients and by deriving the post-Newtonian equations of motion from the covariant conservation law
Field transformations and the classical equation of motion in chiral perturbation theory
International Nuclear Information System (INIS)
Scherer, S.; Fearing, H.W.
1995-01-01
The construction of effective Lagrangians commonly involves the application of the ''classical equation of motion'' to eliminate redundant structures and thus generate the minimal number of independent terms. We investigate this procedure in the framework of chiral perturbation theory with particular emphasis on the new features which appear at O(p 6 ). The use of the ''classical equation of motion'' is interpreted in terms of field transformations. Such an interpretation is crucial if one wants to bring a given Lagrangian into a canonical form with a minimal number of terms. We emphasize that the application of field transformations leads to a modification of the coefficients of higher-order terms as well as eliminating structures, or what is equivalent, expressing certain structures in terms of already known different structures. This will become relevant once one considers the problem of expressing in canonical form a model effective interaction containing terms beyond next-to-leading order, i.e., beyond O(p 4 ). In such circumstances the naive application of the clasical equation of motion to simply drop terms, as is commonly done at lowest order, leads to subtle errors, which we discuss
Seniority zero pair coupled cluster doubles theory
International Nuclear Information System (INIS)
Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E.
2014-01-01
Coupled cluster theory with single and double excitations accurately describes weak electron correlation but is known to fail in cases of strong static correlation. Fascinatingly, however, pair coupled cluster doubles (p-CCD), a simplified version of the theory limited to pair excitations that preserve the seniority of the reference determinant (i.e., the number of unpaired electrons), has mean field computational cost and is an excellent approximation to the full configuration interaction (FCI) of the paired space provided that the orbital basis defining the pairing scheme is adequately optimized. In previous work, we have shown that optimization of the pairing scheme in the seniority zero FCI leads to a very accurate description of static correlation. The same conclusion extends to p-CCD if the orbitals are optimized to make the p-CCD energy stationary. We here demonstrate these results with numerous examples. We also explore the contributions of different seniority sectors to the coupled cluster doubles (CCD) correlation energy using different orbital bases. We consider both Hartree-Fock and Brueckner orbitals, and the role of orbital localization. We show how one can pair the orbitals so that the role of the Brueckner orbitals at the CCD level is retained at the p-CCD level. Moreover, we explore ways of extending CCD to accurately describe strongly correlated systems
Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.
Krause, Katharina; Klopper, Wim
2016-01-28
A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.
Communication: A simplified coupled-cluster Lagrangian for polarizable embedding
International Nuclear Information System (INIS)
Krause, Katharina; Klopper, Wim
2016-01-01
A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian
International Nuclear Information System (INIS)
Kopeikin, Sergei; Vlasov, Igor
2004-01-01
the matching procedure. We use these equations to analyze transnational motion of shperically symmetric and rigidly rotating bodies having finite size. Spherical symmetry is defined in the local frame of each body through a set of conditions imposed on the shape of the body and the distribution of its internal density, pressure and velocity field. We prove that our formalism brings about the parametrized post-Newtonian EIH equations of motion of the bodies if the finite-size effects are neglected. Analysis of the finite-size effects reveal that they are proportional to the parameter β coupled with the second and higher-order rotational moments of inertia of the bodies. The finite-size effects in the translational equations of motion can be appreciably large at the latest stage of coalescence of binary neutron stars and can be important in calculations of gravitational waveform templates for the gravitational-wave interferometers.The PPN rotational equations of motion for each extended body possessing an arbitrary multipolar structure of its gravitational field, have been derived in body's local coordinates. Spin of the body is defined phenomenologically in accordance with the post-Newtonian law of conservation of angular momentum of an isolated system. Torque consists of a general relativistic part and the PPN contribution due to the presence of the scalar field. The PPN scalar-field-dependent part is proportional to the difference between active and conformal dipole moments of the body which disappears in general relativity. Finite-size effects in rotational equations of motion can be a matter of interest for calculating gravitational wave radiation from coalescing binaries
Mangaud, E.; Puthumpally-Joseph, R.; Sugny, D.; Meier, C.; Atabek, O.; Desouter-Lecomte, M.
2018-04-01
Optimal control theory is implemented with fully converged hierarchical equations of motion (HEOM) describing the time evolution of an open system density matrix strongly coupled to the bath in a spin-boson model. The populations of the two-level sub-system are taken as control objectives; namely, their revivals or exchange when switching off the field. We, in parallel, analyze how the optimal electric field consequently modifies the information back flow from the environment through different non-Markovian witnesses. Although the control field has a dipole interaction with the central sub-system only, its indirect influence on the bath collective mode dynamics is probed through HEOM auxiliary matrices, revealing a strong correlation between control and dissipation during a non-Markovian process. A heterojunction is taken as an illustrative example for modeling in a realistic way the two-level sub-system parameters and its spectral density function leading to a non-perturbative strong coupling regime with the bath. Although, due to strong system-bath couplings, control performances remain rather modest, the most important result is a noticeable increase of the non-Markovian bath response induced by the optimally driven processes.
International Nuclear Information System (INIS)
Tanaka, Midori; Tanimura, Yoshitaka
2010-01-01
Multiple displaced oscillators coupled to an Ohmic heat bath are used to describe electron transfer (ET) in a dissipative environment. By performing a canonical transformation, the model is reduced to a multilevel system coupled to a heat bath with the Brownian spectral distribution. A reduced hierarchy equations of motion approach is introduced for numerically rigorous simulation of the dynamics of the three-level system with various oscillator configurations, for different nonadiabatic coupling strengths and damping rates, and at different temperatures. The time evolution of the reduced density matrix elements illustrates the interplay of coherences between the electronic and vibrational states. The ET reaction rates, defined as a flux-flux correlation function, are calculated using the linear response of the system to an external perturbation as a function of activation energy. The results exhibit an asymmetric inverted parabolic profile in a small activation regime due to the presence of the intermediate state between the reactant and product states and a slowly decaying profile in a large activation energy regime, which arises from the quantum coherent transitions.
Recent advances in coupled-cluster methods
Bartlett, Rodney J
1997-01-01
Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities
Balseiro, C A; Usaj, G; Sánchez, M J
2010-10-27
We study non-equilibrium electron transport through a quantum impurity coupled to metallic leads using the equation of motion technique at finite temperature T. Assuming that the interactions are taking place solely in the impurity and focusing on the infinite Hubbard limit, we compute the out of equilibrium density of states and the differential conductance G(2)(T, V) in order to test several scaling laws. We find that G(2)(T, V)/G(2)(T, 0) is a universal function of both eV/T(K) and T/T(K), T(K) being the Kondo temperature. The effect of an in-plane magnetic field on the splitting of the zero bias anomaly in the differential conductance is also analyzed. For a Zeeman splitting Δ, the computed differential conductance peak splitting depends only on Δ/T(K), and for large fields approaches the value of 2Δ. Besides studying the traditional two leads setup, we also consider other configurations that mimic recent experiments, namely, an impurity embedded in a mesoscopic wire and the presence of a third weakly coupled lead. In these cases, a double peak structure of the Kondo resonance is clearly obtained in the differential conductance while the amplitude of the highest peak is shown to decrease as ln(eV/T(K)). Several features of these results are in qualitative agreement with recent experimental observations reported on quantum dots.
Energy Technology Data Exchange (ETDEWEB)
Piecuch, Piotr; Li, Wei; Lutz, Jesse J. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Włoch, Marta [Department of Chemistry, Michigan Technological University, Houghton, Michigan 49931 (United States); Gour, Jeffrey R. [Department of Chemistry, Michigan State University, East Lansing, MI 48824, USA and Department of Chemistry, Stanford University, Stanford, California 94305 (United States)
2015-01-22
Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionized formalisms.
Kowalski, Karol
2009-05-21
In this article we discuss the problem of proper balancing of the noniterative corrections to the ground- and excited-state energies obtained with approximate coupled cluster (CC) and equation-of-motion CC (EOMCC) approaches. It is demonstrated that for a class of excited states dominated by single excitations and for states with medium doubly excited component, the newly introduced nested variant of the method of moments of CC equations provides mathematically rigorous way of balancing the ground- and excited-state correlation effects. The resulting noniterative methodology accounting for the effect of triples is tested using its parallel implementation on the systems, for which iterative CC/EOMCC calculations with full inclusion of triply excited configurations or their most important subset are numerically feasible.
Interaction and collective effects in classical-equations-of-motion calculations
International Nuclear Information System (INIS)
Bodmer, A.R.
1981-01-01
We discuss results obtained with the classical-equations-of-motion (CEOM) approach, with particular reference to interaction (potential energy) and collective effects in central collisions of equal mass nuclei. The essence of the CEOM approach is the classical calculation of all A = A/sub P/ + A/sub T/ trajectories using a 2-body potential V between all pairs of nucleons; V = V/sub short/ + V/sub long/ has a short range repulsion and a longer range attractive tail. In contrast to hydrodynamics, the CEOM approach is microscopic and includes transparency and nonequilibrium effects
Baryon string model. II. Special solutions of classical three-string equations of motion
International Nuclear Information System (INIS)
Klimenko, S.V.; Kochin, V.N.; Plyushchai, M.S.; Pron'ko, G.P.
1986-01-01
The authors consider special solutions of the classical threestring equations of motion. The basic results needed for construction and analysis of the special solutions are examined. The authors consider very simple solutions in which the three-string node moves with the velocity of light. Singlemode solutions are studied. The graphical packet Atom is used to study and visualize the string dynamics. A new procedure was developed within the packet for graphical representation of many parameter functions. The distinctive feature of these procedures is the large class of functions (including explicit, implicit, and parametric functions) that can be represented by means of parametric, coordinate, and functional isolines
Pairing and seniority in an equations-of-motion approach to nuclear structure theory
International Nuclear Information System (INIS)
Covello, A.; Andreozzi, F.; Gargano, A.; Porrino, A.
1990-01-01
In this paper, some achievements of an equations-of-motion approach to nuclear structure theory are discussed. As an introduction to the main subject, a brief survey of some early work is given. We then describe a formalism for treating the pairing-force problem and show, by numerical appllications, that at the lowest order of approximation it provides an advantageous alternative to the BCS method. Finally, we discuss how to treat a general shell-model Hamiltonian within the framework of the seniority scheme. This makes it possible to further reduce seniority-truncated shell-model spaces, as is illustrated by examples. (orig.)
Equations of motion of interacting massless fields of all spins as a free differential algebra
Energy Technology Data Exchange (ETDEWEB)
Vasiliev, M A
1988-08-11
It is argued that the equations of motion of interacting massless fields of all spins s=0, 1, ..., infinity can naturally be formulated in terms of a free differential algebra (FDA) constructed from one-forms and zero-forms that belong both to the adjoint representation of the infinite-dimensional superalgebra of higher spins and auxiliary fields proposed previously. This FDA is found explicitly in the first non-trivial order in the zero-forms. Various properties of the proposed FDA are discussed including the ways for incorporating internal (Yang-Mills) gauge symmetries via associative algebras.
Efficient propagation of the hierarchical equations of motion using the matrix product state method
Shi, Qiang; Xu, Yang; Yan, Yaming; Xu, Meng
2018-05-01
We apply the matrix product state (MPS) method to propagate the hierarchical equations of motion (HEOM). It is shown that the MPS approximation works well in different type of problems, including boson and fermion baths. The MPS method based on the time-dependent variational principle is also found to be applicable to HEOM with over one thousand effective modes. Combining the flexibility of the HEOM in defining the effective modes and the efficiency of the MPS method thus may provide a promising tool in simulating quantum dynamics in condensed phases.
The Hubble law and the spiral structures of galaxies from equations of motion in general relativity
International Nuclear Information System (INIS)
Sachs, M.
1975-01-01
Fully exploiting the Lie group that characterizes the underlying symmetry of general relativity theory, Einstein's tensor formalism factorizes, yielding a generalized (16-component) quaternion field formalism. The associated generalized geodesic equation, taken as the equation of motion of a star, predicts the Hubble law from one approximation for the generally covariant equations of motion, and the spiral structure of galaxies from another approximation. These results depend on the imposition of appropriate boundary conditions. The Hubble law follows when the boundary conditions derive from the oscillating model cosmology, and not from the other cosmological models. The spiral structures of the galaxies follow from the same boundary conditions, but with a different time scale than for the whole universe. The solutions that imply the spiral motion are Fresnel integrals. These predict the star's motion to be along the 'Cornu Spiral'. The part of this spiral in the first quadrant is the imploding phase of the galaxy, corresponding to a motion with continually decreasing radii, approaching the galactic center as time increases. The part of the Cornu Spiral' in the third quadrant is the exploding phase, corresponding to continually increasing radii, as the star moves out from the hub. The spatial origin in the coordinate system of this curve is the inflection point, where the explosion changes to implosion. The two- (or many-) armed spiral galaxies are explained here in terms of two (or many) distinct explosions occurring at displaced times, in the domain of the rotating, planar galaxy. (author)
Clarke, R.; Lintereur, L.; Bahm, C.
2016-01-01
A desire for more complete documentation of the National Aeronautics and Space Administration (NASA) Armstrong Flight Research Center (AFRC), Edwards, California legacy code used in the core simulation has led to this e ort to fully document the oblate Earth six-degree-of-freedom equations of motion and integration algorithm. The authors of this report have taken much of the earlier work of the simulation engineering group and used it as a jumping-o point for this report. The largest addition this report makes is that each element of the equations of motion is traced back to first principles and at no point is the reader forced to take an equation on faith alone. There are no discoveries of previously unknown principles contained in this report; this report is a collection and presentation of textbook principles. The value of this report is that those textbook principles are herein documented in standard nomenclature that matches the form of the computer code DERIVC. Previous handwritten notes are much of the backbone of this work, however, in almost every area, derivations are explicitly shown to assure the reader that the equations which make up the oblate Earth version of the computer routine, DERIVC, are correct.
The exact equation of motion of a simple pendulum of arbitrary amplitude: a hypergeometric approach
International Nuclear Information System (INIS)
Qureshi, M I; Rafat, M; Azad, S Ismail
2010-01-01
The motion of a simple pendulum of arbitrary amplitude is usually treated by approximate methods. By using generalized hypergeometric functions, it is however possible to solve the problem exactly. In this paper, we provide the exact equation of motion of a simple pendulum of arbitrary amplitude. A new and exact expression for the time of swinging of a simple pendulum from the vertical position to an arbitrary angular position θ is given by equation (3.10). The time period of such a pendulum is also exactly expressible in terms of hypergeometric functions. The exact expressions thus obtained are used to plot the graphs that compare the exact time period T(θ 0 ) with the time period T(0) (based on simple harmonic approximation). We also compare the relative difference between T(0) and T(θ 0 ) found from the exact equation of motion with the usual perturbation theory estimate. The treatment is intended for graduate students, who have acquired some familiarity with the hypergeometric functions. This approach may also be profitably used by specialists who encounter during their investigations nonlinear differential equations similar in form to the pendulum equation. Such nonlinear differential equations could arise in diverse fields, such as acoustic vibrations, oscillations in small molecules, turbulence and electronic filters, among others.
Tsuchimoto, Masashi; Tanimura, Yoshitaka
2015-08-11
A system with many energy states coupled to a harmonic oscillator bath is considered. To study quantum non-Markovian system-bath dynamics numerically rigorously and nonperturbatively, we developed a computer code for the reduced hierarchy equations of motion (HEOM) for a graphics processor unit (GPU) that can treat the system as large as 4096 energy states. The code employs a Padé spectrum decomposition (PSD) for a construction of HEOM and the exponential integrators. Dynamics of a quantum spin glass system are studied by calculating the free induction decay signal for the cases of 3 × 2 to 3 × 4 triangular lattices with antiferromagnetic interactions. We found that spins relax faster at lower temperature due to transitions through a quantum coherent state, as represented by the off-diagonal elements of the reduced density matrix, while it has been known that the spins relax slower due to suppression of thermal activation in a classical case. The decay of the spins are qualitatively similar regardless of the lattice sizes. The pathway of spin relaxation is analyzed under a sudden temperature drop condition. The Compute Unified Device Architecture (CUDA) based source code used in the present calculations is provided as Supporting Information .
Computational Aspects of Nuclear Coupled-Cluster Theory
International Nuclear Information System (INIS)
Dean, David Jarvis; Hagen, Gaute; Hjorth-Jensen, M.; Papenbrock, T.F.
2008-01-01
Coupled-cluster theory represents an important theoretical tool that we use to solve the quantum many-body problem. Coupled-cluster theory also lends itself to computation in a parallel computing environment. In this article, we present selected results from ab initio studies of stable and weakly bound nuclei utilizing computational techniques that we employ to solve coupled-cluster theory. We also outline several perspectives for future research directions in this area.
Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
Bulik, Ireneusz W; Henderson, Thomas M; Scuseria, Gustavo E
2015-07-14
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is generally attributed to the qualitative breakdown of the reference, and can accordingly be corrected by using a multideterminant reference, including higher-body cluster operators in the ansatz, or allowing symmetry breaking in the reference. None of these solutions are ideal; multireference coupled cluster is not black box, including higher-body cluster operators is computationally demanding, and allowing symmetry breaking leads to the loss of good quantum numbers. It has long been recognized that quasidegeneracies can instead be treated by modifying the coupled cluster ansatz. The recently introduced pair coupled cluster doubles (pCCD) approach is one such example which avoids catastrophic failures and accurately models strong correlations in a symmetry-adapted framework. Here, we generalize pCCD to a singlet-paired coupled cluster model (CCD0) intermediate between coupled cluster doubles and pCCD, yielding a method that possesses the invariances of the former and much of the stability of the latter. Moreover, CCD0 retains the full structure of coupled cluster theory, including a fermionic wave function, antisymmetric cluster amplitudes, and well-defined response equations and density matrices.
Aeroelastic equations of motion of a Darrieus vertical-axis wind-turbine blade
Kaza, K. R. V.; Kvaternik, R. G.
1979-01-01
The second-degree nonlinear aeroelastic equations of motion for a slender, flexible, nonuniform, Darrieus vertical-axis wind turbine blade which is undergoing combined flatwise bending, edgewise bending, torsion, and extension are developed using Hamilton's principle. The blade aerodynamic loading is obtained from strip theory based on a quasi-steady approximation of two-dimensional incompressible unsteady airfoil theory. The derivation of the equations has its basis in the geometric nonlinear theory of elasticity and the resulting equations are consistent with the small deformation approximation in which the elongations and shears are negligible compared to unity. These equations are suitable for studying vibrations, static and dynamic aeroelastic instabilities, and dynamic response. Several possible methods of solution of the equations, which have periodic coefficients, are discussed.
Equations of motion and conservation laws in a theory of stably stratified turbulence
Energy Technology Data Exchange (ETDEWEB)
L' vov, Victor S; Rudenko, Oleksii [Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100 (Israel)], E-mail: oleksii.rudenko@weizmann.ac.il
2008-12-15
This paper is part of an invited talk given at the international conference 'Turbulent Mixing and Beyond'. We consider non-isothermal fluid flows and revise simplifications of basic hydrodynamic equations for such flows, arriving eventually at a generalization of the Oberbeck-Boussinesq approximation valid for arbitrary equation of state including both non-ideal gases as well as liquids. The proposed approach is based on a suggested general definition of potential temperature. Special attention is paid to the energy conservation principle: the proposed approximation exactly preserves the total mechanical energy by approximate equations of motion. It is emphasized explicitly the importance for any turbulent boundary layer model to respect the conservation laws.
Equation of motion of an interstellar Bussard ramjet with radiation and mass losses
International Nuclear Information System (INIS)
Semay, Claude; Silvestre-Brac, Bernard
2008-01-01
An interstellar Bussard ramjet is a spaceship using the protons of the interstellar medium in a fusion engine to produce thrust. In recent papers, it was shown that the relativistic equation of motion of an ideal ramjet and that of a ramjet with radiation loss are analytical. When a mass loss appears, the limit speed of the ramjet is more strongly reduced. However, the parametric equations in terms of the ramjet's speed for the position of the ramjet in the inertial frame of the interstellar medium, the time in this frame and the proper time indicated by the clocks on board the spaceship can still be obtained in an analytical form. The non-relativistic motion and the motion near the limit speed are studied
Equation of motion of an interstellar Bussard ramjet with radiation and mass losses
Energy Technology Data Exchange (ETDEWEB)
Semay, Claude [Groupe de Physique Nucleaire Theorique, Universite de Mons-Hainaut, Academie universitaire Wallonie-Bruxelles, Place du Parc 20, B-7000 Mons (Belgium); Silvestre-Brac, Bernard [LPSC, Universite Joseph Fourier, Grenoble 1, CNRS/IN2P3, Institut Polytechnique de Grenoble, Avenue des Martyrs 53, F-38026 Grenoble-Cedex (France)], E-mail: claude.semay@umh.ac.be, E-mail: silvestre@lpsc.in2p3.fr
2008-11-15
An interstellar Bussard ramjet is a spaceship using the protons of the interstellar medium in a fusion engine to produce thrust. In recent papers, it was shown that the relativistic equation of motion of an ideal ramjet and that of a ramjet with radiation loss are analytical. When a mass loss appears, the limit speed of the ramjet is more strongly reduced. However, the parametric equations in terms of the ramjet's speed for the position of the ramjet in the inertial frame of the interstellar medium, the time in this frame and the proper time indicated by the clocks on board the spaceship can still be obtained in an analytical form. The non-relativistic motion and the motion near the limit speed are studied.
Magnon–magnon interactions in O(3) ferromagnets and equations of motion for spin operators
International Nuclear Information System (INIS)
Radošević, Slobodan M.
2015-01-01
The method of equations of motion for spin operators in the case of O(3) Heisenberg ferromagnet is systematically analyzed starting from the effective Lagrangian. It is shown that the random phase approximation and the Callen approximation can be understood in terms of perturbation theory for type B magnons. Also, the second order approximation of Kondo and Yamaji for one dimensional ferromagnet is reduced to the perturbation theory for type A magnons. An emphasis is put on the physical picture, i.e. on magnon–magnon interactions and symmetries of the Heisenberg model. Calculations demonstrate that all three approximations differ in manner in which the magnon–magnon interactions arising from the Wess–Zumino term are treated, from where specific features and limitations of each of them can be deduced.
Magnon–magnon interactions in O(3) ferromagnets and equations of motion for spin operators
Energy Technology Data Exchange (ETDEWEB)
Radošević, Slobodan M., E-mail: slobodan@df.uns.ac.rs
2015-11-15
The method of equations of motion for spin operators in the case of O(3) Heisenberg ferromagnet is systematically analyzed starting from the effective Lagrangian. It is shown that the random phase approximation and the Callen approximation can be understood in terms of perturbation theory for type B magnons. Also, the second order approximation of Kondo and Yamaji for one dimensional ferromagnet is reduced to the perturbation theory for type A magnons. An emphasis is put on the physical picture, i.e. on magnon–magnon interactions and symmetries of the Heisenberg model. Calculations demonstrate that all three approximations differ in manner in which the magnon–magnon interactions arising from the Wess–Zumino term are treated, from where specific features and limitations of each of them can be deduced.
Application of parametric equations of motion to study the resonance coalescence in H2(+).
Kalita, Dhruba J; Gupta, Ashish K
2012-12-07
Recently, occurrence of coalescence point was reported in H(2)(+) undergoing multiphoton dissociation in strong laser field. We have applied parametric equations of motion and smooth exterior scaling method to study the coalescence phenomenon of H(2)(+). The advantage of this method is that one can easily trace the different states that are changing as the field parameters change. It was reported earlier that in the parameter space, only two bound states coalesce [R. Lefebvre, O. Atabek, M. Sindelka, and N. Moiseyev, Phys. Rev. Lett. 103, 123003 (2009)]. However, it is found that increasing the accuracy of the calculation leads to the coalescence between resonance states originating from the bound and the continuum states. We have also reported many other coalescence points.
Isomorph invariance of Couette shear flows simulated by the SLLOD equations of motion
DEFF Research Database (Denmark)
Separdar, Leila; Bailey, Nicholas; Schrøder, Thomas
2013-01-01
fluctuations of virial and potential energy. Such systems have good isomorphs (curves in the thermodynamic phase diagram along which structural, dynamical, and some thermodynamic quantities are invariant when expressed in reduced units). The SLLOD equations of motion were used to simulate Couette shear flows......Non-equilibrium molecular dynamics simulations were performed to study the thermodynamic, structural, and dynamical properties of the single-component Lennard-Jones and the Kob-Andersen binary Lennard-Jones liquids. Both systems are known to have strong correlations between equilibrium thermal...... of the two systems. We show analytically that these equations are isomorph invariant provided the reduced strain rate is fixed along the isomorph. Since isomorph invariance is generally only approximate, a range of strain rates were simulated to test for the predicted invariance, covering both the linear...
Moix, Jeremy M.; Cao, Jianshu
2013-10-01
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a serious challenge due to the need for a deep hierarchy that arises from the Matsubara expansion of the bath correlation function. Here we present a hybrid stochastic hierarchical equation of motion (sHEOM) approach that alleviates this bottleneck and leads to a numerical cost that is nearly independent of temperature. Additionally, the sHEOM method generally converges with fewer hierarchy tiers allowing for the treatment of larger systems. Benchmark calculations are presented on the dynamics of two level systems at both high and low temperatures to demonstrate the efficacy of the approach. Then the hybrid method is used to generate the exact dynamics of systems that are nearly impossible to treat by the standard hierarchy. First, exact energy transfer rates are calculated across a broad range of temperatures revealing the deviations from the Förster rates. This is followed by computations of the entanglement dynamics in a system of two qubits at low temperature spanning the weak to strong system-bath coupling regimes.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, Karol; Krishnamoorthy, Sriram; Olson, Ryan M.; Tipparaju, Vinod; Apra, Edoardo
2011-11-30
The development of reliable tools for excited-state simulations is emerging as an extremely powerful computational chemistry tool for understanding complex processes in the broad class of light harvesting systems and optoelectronic devices. Over the last years we have been developing equation of motion coupled cluster (EOMCC) methods capable of tackling these problems. In this paper we discuss the parallel performance of EOMCC codes which provide accurate description of the excited-state correlation effects. Two aspects are discuss in details: (1) a new algorithm for the iterative EOMCC methods based on the novel task scheduling algorithms, and (2) parallel algorithms for the non-iterative methods describing the effect of triply excited configurations. We demonstrate that the most computationally intensive non-iterative part can take advantage of 210,000 cores of the Cray XT5 system at OLCF. In particular, we demonstrate the importance of non-iterative many-body methods for achieving experimental level of accuracy for several porphyrin-based system.
Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings
International Nuclear Information System (INIS)
Zhang, Jianbao; Ma, Zhongjun; Zhang, Gang
2013-01-01
This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme is confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network
Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings
Zhang, Jianbao; Ma, Zhongjun; Zhang, Gang
2013-12-01
This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme is confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network.
Singlet-paired coupled cluster theory for open shells
Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-06-01
Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.
Singlet-paired coupled cluster theory for open shells
International Nuclear Information System (INIS)
Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-01-01
Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.
A new look at the free electromagnetic field. The Gauss law as a hamiltonian equation of motion
International Nuclear Information System (INIS)
Aldaya, V.; Navarro-Salas, J.
1992-01-01
A new canonical formalism for the free electromagnetic field is proposed in terms of an infinite-dimensional Lie group. The Gauss law is derived as a hamiltonian equation of motion and the quantum theory is obtained by constructing the irreducible representation of the group. The quantum Gauss law thus appears as an additional polarization equation and not as a constraint equation. (orig.)
Directory of Open Access Journals (Sweden)
Ping Lou
2007-01-01
Full Text Available Based on energy approach, the equations of motion in matrix form for the railway freight vehicle-bridge interaction system are derived, in which the dynamic contact forces between vehicle and bridge are considered as internal forces. The freight vehicle is modelled as a multi-rigid-body system, which comprises one car body, two bogie frames and four wheelsets. The bogie frame is linked with the car body through spring-dashpot suspension systems, and the bogie frame is rigidly linked with wheelsets. The bridge deck, together with railway track resting on bridge, is modelled as a simply supported Bernoulli-Euler beam and its deflection is described by superimposing modes. The direct time integration method is applied to obtain the dynamic response of the vehicle-bridge interaction system at each time step. A computer program has been developed for analyzing this system. The correctness of the proposed procedure is confirmed by one numerical example. The effect of different beam mode numbers and various surface irregularities of beam on the dynamic responses of the vehicle-bridge interaction system are investigated.
On the integration of equations of motion for particle-in-cell codes
International Nuclear Information System (INIS)
Fuchs, V.; Gunn, J.P.
2006-01-01
An area-preserving implementation of the 2nd order Runge-Kutta integration method for equations of motion is presented. For forces independent of velocity the scheme possesses the same numerical simplicity and stability as the leapfrog method, and is not implicit for forces which do depend on velocity. It can be therefore easily applied where the leapfrog method in general cannot. We discuss the stability of the new scheme and test its performance in calculations of particle motion in three cases of interest. First, in the ubiquitous and numerically demanding example of nonlinear interaction of particles with a propagating plane wave, second, in the case of particle motion in a static magnetic field and, third, in a nonlinear dissipative case leading to a limit cycle. We compare computed orbits with exact orbits and with results from the leapfrog and other low-order integration schemes. Of special interest is the role of intrinsic stochasticity introduced by time differencing, which can destroy orbits of an otherwise exactly integrable system and therefore constitutes a restriction on the applicability of an integration scheme in such a context [A. Friedman, S.P. Auerbach, J. Comput. Phys. 93 (1991) 171]. In particular, we show that for a plane wave the new scheme proposed herein can be reduced to a symmetric standard map. This leads to the nonlinear stability condition Δt ω B ≤ 1, where Δt is the time step and ω B the particle bounce frequency
International Nuclear Information System (INIS)
Tsuchida, Takayuki
2010-01-01
We propose a new method for discretizing the time variable in integrable lattice systems while maintaining the locality of the equations of motion. The method is based on the zero-curvature (Lax pair) representation and the lowest-order 'conservation laws'. In contrast to the pioneering work of Ablowitz and Ladik, our method allows the auxiliary dependent variables appearing in the stage of time discretization to be expressed locally in terms of the original dependent variables. The time-discretized lattice systems have the same set of conserved quantities and the same structures of the solutions as the continuous-time lattice systems; only the time evolution of the parameters in the solutions that correspond to the angle variables is discretized. The effectiveness of our method is illustrated using examples such as the Toda lattice, the Volterra lattice, the modified Volterra lattice, the Ablowitz-Ladik lattice (an integrable semi-discrete nonlinear Schroedinger system) and the lattice Heisenberg ferromagnet model. For the modified Volterra lattice, we also present its ultradiscrete analogue.
Delay-induced cluster patterns in coupled Cayley tree networks
Singh, A.; Jalan, S.
2013-07-01
We study effects of delay in diffusively coupled logistic maps on the Cayley tree networks. We find that smaller coupling values exhibit sensitiveness to value of delay, and lead to different cluster patterns of self-organized and driven types. Whereas larger coupling strengths exhibit robustness against change in delay values, and lead to stable driven clusters comprising nodes from last generation of the Cayley tree. Furthermore, introduction of delay exhibits suppression as well as enhancement of synchronization depending upon coupling strength values. To the end we discuss the importance of results to understand conflicts and cooperations observed in family business.
Comparison of Cluster C personality disorders in couples with ...
African Journals Online (AJOL)
Comparison of Cluster C personality disorders in couples with normal divorce. ... Also purposeful sampling was used to select individuals. ... that the personality disorder group C, there is no significant difference between men and women.
Cluster synchronization modes in an ensemble of coupled chaotic oscillators
DEFF Research Database (Denmark)
Belykh, Vladimir N.; Belykh, Igor V.; Mosekilde, Erik
2001-01-01
Considering systems of diffusively coupled identical chaotic oscillators, an effective method to determine the possible states of cluster synchronization and ensure their stability is presented. The method, which may find applications in communication engineering and other fields of science...
Emergent organization of oscillator clusters in coupled self ...
Indian Academy of Sciences (India)
Additionally, the maps are coupled sequentially and unidirectionally, to their nearest neighbor, through the difference of their parametric variations. Interestingly we find that this model asymptotically yields clusters of superstable oscillators with different periods. We observe that the sizes of these oscillator clusters have a ...
Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura
2017-10-01
Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.
Equations of motion for a (non-linear) scalar field model as derived from the field equations
International Nuclear Information System (INIS)
Kaniel, S.; Itin, Y.
2006-01-01
The problem of derivation of the equations of motion from the field equations is considered. Einstein's field equations have a specific analytical form: They are linear in the second order derivatives and quadratic in the first order derivatives of the field variables. We utilize this particular form and propose a novel algorithm for the derivation of the equations of motion from the field equations. It is based on the condition of the balance between the singular terms of the field equation. We apply the algorithm to a non-linear Lorentz invariant scalar field model. We show that it results in the Newton law of attraction between the singularities of the field moved on approximately geodesic curves. The algorithm is applicable to the N-body problem of the Lorentz invariant field equations. (Abstract Copyright [2006], Wiley Periodicals, Inc.)
International Nuclear Information System (INIS)
Freed, K.F.; Herman, M.F.; Yeager, D.L.
1980-01-01
A description is provided of the common conceptual origins of many-body equations of motion and Green's function methods in Liouville operator formulations of the quantum mechanics of atomic and molecular electronic structure. Numerical evidence is provided to show the inadequacies of the traditional strictly perturbative approaches to these methods. Nonperturbative methods are introduced by analogy with techniques developed for handling large configuration interaction calculations and by evaluating individual matrix elements to higher accuracy. The important role of higher excitations is exhibited by the numerical calculations, and explicit comparisons are made between converged equations of motion and configuration interaction calculations for systems where a fundamental theorem requires the equality of the energy differences produced by these different approaches. (Auth.)
International Nuclear Information System (INIS)
Wu Ning; Zhang Dahua
2007-01-01
A systematic method is developed to study the classical motion of a mass point in gravitational gauge field. First, by using Mathematica, a spherical symmetric solution of the field equation of gravitational gauge field is obtained, which is just the traditional Schwarzschild solution. Combining the principle of gauge covariance and Newton's second law of motion, the equation of motion of a mass point in gravitational field is deduced. Based on the spherical symmetric solution of the field equation and the equation of motion of a mass point in gravitational field, we can discuss classical tests of gauge theory of gravity, including the deflection of light by the sun, the precession of the perihelia of the orbits of the inner planets and the time delay of radar echoes passing the sun. It is found that the theoretical predictions of these classical tests given by gauge theory of gravity are completely the same as those given by general relativity.
Energy Technology Data Exchange (ETDEWEB)
Banks, D; Hughes, P E; Percival, I C [Queen Mary Coll., London (UK); Barnes, K S [National Health Service Operational Research Group, Royal Institute of Public Administration, Reading, Berkshire, UK; Richards, D [Open Univ., Milton Keynes (UK); Valentine, N A [Digital Equipment Corporation, Bilton House, Uxbridge Road, Ealing, London, UK; Wilson, Mc B [Glasgow Univ. (UK). Dept. of Natural Philosophy
1977-01-01
The program solves the equations of motion for the interaction of 3 charged particles, obtaining final states in terms of initial states, and energy transfers, angles of ejection, and final cartesian co-ordinates of relative motion. Using a Monte Carlo method on many orbits total ionization and charge transfer cross sections, integral energy transfer cross sections and moments of energy transfers are estimated. Facilities are provided for obtaining angular distributions, momentum transfer cross sections and for comparison with various approximate classical theories. The equations of motion are solved using stepwise fourth-order Runge-Kutta integration with automatic steplength change. Selection of initial conditions is determined by the user, usually as a statistical distribution determined by a pseudorandom number subroutine. Classical representation theory and transformation methods are extensively used.
New Jacobian Matrix and Equations of Motion for a 6 d.o.f Cable-Driven Robot
Directory of Open Access Journals (Sweden)
Ali Afshari
2007-03-01
Full Text Available In this paper, we introduce a new method and new motion variables to study kinematics and dynamics of a 6 d.o.f cable-driven robot. Using these new variables and Lagrange equations, we achieve new equations of motion which are different in appearance and several aspects from conventional equations usually used to study 6 d.o.f cable robots. Then, we introduce a new Jacobian matrix which expresses kinematical relations of the robot via a new approach and is basically different from the conventional Jacobian matrix. One of the important characteristics of the new method is computational efficiency in comparison with the conventional method. It is demonstrated that using the new method instead of the conventional one, significantly reduces the computation time required to determine workspace of the robot as well as the time required to solve the equations of motion.
Equation-of-motion O(N) electronic structure studies of very large systems (N ∼ 107)
International Nuclear Information System (INIS)
Michalewicz, M.T.
1999-01-01
Extremely fast parallel implementation of the equation-of-motion method for electronic structure computations is presented. The method can be applied to non-periodic, disordered nanocrystalline samples, transition metal oxides and other systems. The equation-of-motion method exhibits linear scaling, O(N), runs with a speed of up to 43 GFLOPS on a NEC SX-4 vector-parallel supercomputer with 32 processors and computes electronic densities of states (DOS) for multi-million atom samples in mere minutes. The largest test computation performed was for the electronic DOS for a TiO 2 sample consisting of 7,623,000 atoms. Mathematically, this is equivalent to obtaining the spectrum of an n x n Hermitian operator (Hamiltonian) where n = 38, 115, 000. We briefly discuss the practical implications of being able to perform electronic structure computations of this great speed and scale. Copyright (1999) CSIRO Australia
DEFF Research Database (Denmark)
Karlstrom, O.; Emary, C.; Zedler, P.
2013-01-01
We investigate the second-order von Neumann approach from a diagrammatic point of view and demonstrate its equivalence with the resonant tunneling approximation. The investigation of higher order diagrams shows that the method correctly reproduces the equation of motion for the single-particle re...... in a two-level dot, a phenomenon that requires the inclusion of electron–electron interaction as well as higher order tunneling processes....
Institute of Scientific and Technical Information of China (English)
李仁杰; 乔永芬; 刘洋
2002-01-01
We present a general approach to the construction of conservation laws for variable mass nonholonomic noncon-servative systems. First, we give the definition of integrating factors, and we study in detail the necessary conditionsfor the existence of the conserved quantities. Then, we establish the conservation theorem and its inverse theorem forHamilton's canonical equations of motion of variable mass nonholonomic nonconservative dynamical systems. Finally,we give an example to illustrate the application of the results.
Institute of Scientific and Technical Information of China (English)
李仁杰; 刘洋; 等
2002-01-01
We present a general approach to the construction of conservation laws for variable mass noholonmic nonconservative systems.First,we give the definition of integrating factors,and we study in detail the necessary conditions for the existence of the conserved quantities,Then,we establish the conservatioin theorem and its inverse theorem for Hamilton's canonical equations of motion of variable mass nonholonomic nonocnservative dynamical systems.Finally,we give an example to illustrate the application of the results.
Kalita, Dhruba J; Rao, Akshay; Rajvanshi, Ishir; Gupta, Ashish K
2011-06-14
We have applied parametric equations of motion (PEM) to study photodissociation dynamics of H(2)(+). The resonances are extracted using smooth exterior scaling method. This is the first application of PEM to non-Hermitian Hamiltonian that includes resonances and the continuum. Here, we have studied how the different resonance states behave with respect to the change in field amplitude. The advantage of this method is that one can easily trace the different states that are changing as the field parameter changes.
THE CONTENT MODEL AND THE EQUATIONS OF MOTION OF ELECTRIC VEHICLE
Directory of Open Access Journals (Sweden)
K. O. Soroka
2015-06-01
Full Text Available Purpose. The calculation methods improvement of the electric vehicle curve movement and the cost of electricity with the aim of performance and accuracy of calculations improving are considered in the paper. Methodology. The method is based upon the general principles of mathematical simulation, when a conceptual model of problem domain is created and then a mathematic model is formulated according to the conceptual model. Development of an improved conceptual model of electric vehicles motion is proposed and a corresponding mathematical model is studied. Findings. The authors proposed model in which the vehicle considers as a system of interacting point-like particles with defined interactions under the influence of external forces. As a mathematical model the Euler-Lagrange equation of the second kind is used. Conservative and dissipative forces affecting the system dynamics are considered. Equations for calculating motion of electric vehicles with taking into account the energy consumption are proposed. Originality. In the paper the conceptual model of motion for electric vehicles with distributed masses has been developed as a system of interacting point-like particles. In the easiest case the system has only one degree of freedom. The mathematical model is based on Lagrange equations. The shown approach allows a detailed and physically based description of the electric vehicles dynamics. The derived motion equations for public electric transport are substantially more precise than the equations recommended in textbooks and the reference documentation. The motion equations and energy consumption calculations for transportation of one passenger with a trolleybus are developed. It is shown that the energy consumption depends on the data of vehicle and can increase when the manload is above the certain level. Practical value. The authors received the equations of motion and labour costs in the calculations focused on the use of computer methods
Antiferromagnetic exchange coupling measurements on single Co clusters
Wernsdorfer, W.; Leroy, D.; Portemont, C.; Brenac, A.; Morel, R.; Notin, L.; Mailly, D.
2009-03-01
We report on single-cluster measurements of the angular dependence of the low-temperature ferromagnetic core magnetization switching field in exchange-coupled Co/CoO core-shell clusters (4 nm) using a micro-bridge DC superconducting quantum interference device (μ-SQUID). It is observed that the coupling with the antiferromagnetic shell induces modification in the switching field for clusters with intrinsic uniaxial anisotropy depending on the direction of the magnetic field applied during the cooling. Using a modified Stoner-Wohlfarth model, it is shown that the core interacts with two weakly coupled and asymmetrical antiferromagnetic sublattices. Ref.: C. Portemont, R. Morel, W. Wernsdorfer, D. Mailly, A. Brenac, and L. Notin, Phys. Rev. B 78, 144415 (2008)
Bartlett, Rodney J; Musiał, Monika
2006-11-28
The nCC hierarchy of coupled-cluster approximations, where n guarantees exactness for n electrons and all products of n electrons are derived and applied to several illustrative problems. The condition of exactness for n=2 defines nCCSD=2CC, with nCCSDT=3CC and nCCSDTQ=4CC being exact for three and four electrons. To achieve this, the minimum number of diagrams is evaluated, which is less than in the corresponding CC model. For all practical purposes, nCC is also the proper definition of a size-extensive CI. 2CC is also an orbitally invariant coupled electron pair approximation. The numerical results of nCC are close to those for the full CC variant, and in some cases are closer to the full CI reference result. As 2CC is exact for separated electron pairs, it is the natural zeroth-order approximation for the correlation problem in molecules with other effects introduced as these units start to interact. The nCC hierarchy of approximations has all the attractive features of CC including its size extensivity, orbital invariance, and orbital insensitivity, but in a conceptually appealing form suited to bond breaking, while being computationally less demanding. Excited states from the equation of motion (EOM-2CC) are also reported, which show results frequently approaching those of EOM-CCSDT.
Synchronization as Aggregation: Cluster Kinetics of Pulse-Coupled Oscillators.
O'Keeffe, Kevin P; Krapivsky, P L; Strogatz, Steven H
2015-08-07
We consider models of identical pulse-coupled oscillators with global interactions. Previous work showed that under certain conditions such systems always end up in sync, but did not quantify how small clusters of synchronized oscillators progressively coalesce into larger ones. Using tools from the study of aggregation phenomena, we obtain exact results for the time-dependent distribution of cluster sizes as the system evolves from disorder to synchrony.
International Nuclear Information System (INIS)
Shen Jun; Piecuch, Piotr
2012-01-01
Graphical abstract: The key ideas behind biorthogonal moment expansions in coupled-cluster theory are discussed. Methods that enable merging active-space and renormalized coupled-cluster approaches are proposed and tested. Abstract: After reviewing recent progress in the area of the development of coupled-cluster (CC) methods for quasi-degenerate electronic states that are characterized by stronger non-dynamical correlation effects, including new generations of single- and multi-reference approaches that can handle bond breaking and excited states dominated by many-electron transitions, and after discussing the key elements of the left-eigenstate completely renormalized (CR) CC and equation-of-motion (EOM) CC methods, and the underlying biorthogonal method of moments of CC (MMCC) equations [P. Piecuch, M. Włoch, J. Chem. Phys. 123 (2005) 224105; P. Piecuch, M. Włoch, J.R. Gour, A. Kinal, Chem. Phys. Lett. 418 (2006) 467; M. Włoch, M.D. Lodriguito, P. Piecuch, J.R. Gour, Mol. Phys. 104 (2006) 2149], it is argued that it is beneficial to merge the CR-CC/EOMCC and active-space CC/EOMCC [P. Piecuch, Mol. Phys. 108 (2010) 2987, and references therein] theories into a single formalism. In order to accomplish this goal, the biorthogonal MMCC theory, which provides compact many-body expansions for the differences between the full configuration interaction and CC or, in the case of excited states, EOMCC energies, obtained using conventional truncation schemes in the cluster operator T and excitation operator R μ , is generalized, so that one can correct the CC/EOMCC energies obtained with arbitrary truncations in T and R μ for the selected many-electron correlation effects of interest. The resulting moment expansions, defining the new, Flexible MMCC (Flex-MMCC) formalism, and the ensuing CC(P; Q) hierarchy, proposed in the present work, enable one to correct energies obtained in the active-space CC and EOMCC calculations, in which one selects higher many
Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level
DEFF Research Database (Denmark)
Zoccante, Alberto; Seidler, Peter; Christiansen, Ove
2011-01-01
In this work we show how the vibrational coupled-cluster method at the two-mode coupling level can be used to calculate zero-point vibrational averages of properties. A technique is presented, where any expectation value can be calculated using a single set of Lagrangian multipliers computed...
Arminjon, Mayeul
2005-10-01
The asymptotic scheme of post-Newtonian approximation defined for general relativity in the harmonic gauge by Futamase & Schutz (1983) is based on a family of initial data for the matter fields of a perfect fluid and for the initial metric, defining a family of weakly self-gravitating systems. We show that Weinberg’s (1972) expansion of the metric and his general expansion of the energy-momentum tensor T, as well as his expanded equations for the gravitational field and his general form of the expanded dynamical equations, apply naturally to this family. Then, following the asymptotic scheme, we derive the explicit form of the expansion of T for a perfect fluid, and the expanded fluid-dynamical equations. (These differ from those written by Weinberg.) By integrating these equations in the domain occupied by a body, we obtain a general form of the translational equations of motion for a 1PN perfect-fluid system in general relativity. To put them into a tractable form, we use an asymptotic framework for the separation parameter η, by defining a family of well-separated 1PN systems. We calculate all terms in the equations of motion up to the order η3 included. To calculate the 1PN correction part, we assume that the Newtonian motion of each body is a rigid one, and that the family is quasispherical, in the sense that in all bodies the inertia tensor comes close to being spherical as η→0. Apart from corrections that cancel for exact spherical symmetry, there is in the final equations of motion one additional term, as compared with the Lorentz-Droste (Einstein-Infeld-Hoffmann) acceleration. This term depends on the spin of the body and on its internal structure.
Cluster synchronization in community network with hybrid coupling
International Nuclear Information System (INIS)
Yang, Lixin; Jiang, Jun; Liu, Xiaojun
2016-01-01
Highlights: • A community network model with hybrid coupling is proposed. • Control scheme is designed via combining adaptive external coupling strength and feedback control. • The influence of topology structure on synchronization of community network is discussed. - Abstract: A general model of community network with hybrid coupling is proposed in this paper. In the community network model with hybrid coupling, the inner connections are in the same type of coupling within the same community and in different types of coupling in different communities. The connections between different pair of communities are also nonidentical. Cluster synchronization of community network with hybrid coupling is investigated via adaptive couplings control scheme. Effective controllers are designed for constructing an effective control scheme and adjusting automatically the adaptive external coupling strength by taking external coupling strength as adaptive variables on a small fraction of network edges. Moreover, the impact of the topology on the synchronizability of community network is investigated. The numerical results reveal that the number of links between communities and the degree of the connector nodes have significant effects on the synchronization performance.
Energy Technology Data Exchange (ETDEWEB)
Cao, Hui, E-mail: yccaoh@hotmail.com; Zhang, Mingdao; Tao, Tao; Song, Mingxia; Zhang, Chaozhi, E-mail: chzhzhang@sohu.com [Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu (China)
2015-02-28
We have combined the quantum dissipative theory and the time dependent density functional theory to perform the first principle calculation of laser induced quantum dynamical electron transport through a molecule weak bridged to two electrodes. The formalism of hierarchical equations of motion based on non-equilibrium Green’s function theory has been taken in this work. Numerical simulations of optical absorption spectra of benzene, laser induced transient current without and with bias, charge pumping effect, as well as the spectrum analysis from the current in Au-benzene-Au molecular junction are presented and discussed.
More on equations of motion for interacting massless field of all spins in 3+1 dimensions
Energy Technology Data Exchange (ETDEWEB)
Vasiliev, M A [Inst. of Theoretical Physics, Goteborg (Sweden)
1992-07-09
We establish the simple link between the recently proposed equations of motion for interacting massless fields of all spins 0{<=}s<{infinity} in 3+1 dimensions and conventional formulations of free higher-spin dynamics. In addition, we discuss various types of formal generalizations of the system of equations of Vasiliev which may give rise to interesting relativistic systems in 2+1 and 3+1 dimensions. In particular, it is shown that there exists a class of equations generalizing Vasiliev's system, parametrized by an arbitrary function of one variable. Self-dual higher-spin equations are discussed briefly. (orig.).
Event-based cluster synchronization of coupled genetic regulatory networks
Yue, Dandan; Guan, Zhi-Hong; Li, Tao; Liao, Rui-Quan; Liu, Feng; Lai, Qiang
2017-09-01
In this paper, the cluster synchronization of coupled genetic regulatory networks with a directed topology is studied by using the event-based strategy and pinning control. An event-triggered condition with a threshold consisting of the neighbors' discrete states at their own event time instants and a state-independent exponential decay function is proposed. The intra-cluster states information and extra-cluster states information are involved in the threshold in different ways. By using the Lyapunov function approach and the theories of matrices and inequalities, we establish the cluster synchronization criterion. It is shown that both the avoidance of continuous transmission of information and the exclusion of the Zeno behavior are ensured under the presented triggering condition. Explicit conditions on the parameters in the threshold are obtained for synchronization. The stability criterion of a single GRN is also given under the reduced triggering condition. Numerical examples are provided to validate the theoretical results.
Application of a Light-Front Coupled Cluster Method
International Nuclear Information System (INIS)
Chabysheva, S.S.; Hiller, J.R.
2012-01-01
As a test of the new light-front coupled-cluster method in a gauge theory, we apply it to the nonperturbative construction of the dressed-electron state in QED, for an arbitrary covariant gauge, and compute the electron's anomalous magnetic moment. The construction illustrates the spectator and Fock-sector independence of vertex and self-energy contributions and indicates resolution of the difficulties with uncanceled divergences that plague methods based on Fock-space truncation. (author)
Burnett, K.; Cooper, J.
1980-01-01
The effect of correlations between an absorber atom and perturbers in the binary-collision approximation are applied to degenerate atomic systems. A generalized absorption profile which specifies the final state of the atom after an absorption event is related to the total intensities of Rayleigh scattering and fluorescence from the atom. It is suggested that additional dynamical information to that obtainable from ordinary absorption experiments is required in order to describe redistributed atomic radiation. The scattering of monochromatic radiation by a degenerate atom is computed in a binary-collision approximation; an equation of motion is derived for the correlation function which is valid outside the quantum-regression regime. Solutions are given for the weak-field conditions in terms of generalized absorption and emission profiles that depend on the indices of the atomic multipoles.
Reduced equations of motion for quantum systems driven by diffusive Markov processes.
Sarovar, Mohan; Grace, Matthew D
2012-09-28
The expansion of a stochastic Liouville equation for the coupled evolution of a quantum system and an Ornstein-Uhlenbeck process into a hierarchy of coupled differential equations is a useful technique that simplifies the simulation of stochastically driven quantum systems. We expand the applicability of this technique by completely characterizing the class of diffusive Markov processes for which a useful hierarchy of equations can be derived. The expansion of this technique enables the examination of quantum systems driven by non-Gaussian stochastic processes with bounded range. We present an application of this extended technique by simulating Stark-tuned Förster resonance transfer in Rydberg atoms with nonperturbative position fluctuations.
Comment on ''Modified photon equation of motion as a test for the principle of equivalence''
International Nuclear Information System (INIS)
Nityananda, R.
1992-01-01
In a recent paper, a modification of the geodesic equation was proposed for spinning photons containing a spin-curvature coupling term. The difference in arrival times of opposite circular polarizations starting simultaneously from a source was computed, obtaining a result linear in the coupling parameter. It is pointed out here that this linear term violates causality and, more generally, Fermat's principle, implying calculational errors. Even if these are corrected, there is a violation of covariance in the way the photon spin was introduced. Rectifying this makes the effect computed vanish entirely
Ye, LvZhou; Zhang, Hou-Dao; Wang, Yao; Zheng, Xiao; Yan, YiJing
2017-08-21
An efficient low-frequency logarithmic discretization (LFLD) scheme for the decomposition of fermionic reservoir spectrum is proposed for the investigation of quantum impurity systems. The scheme combines the Padé spectrum decomposition (PSD) and a logarithmic discretization of the residual part in which the parameters are determined based on an extension of the recently developed minimum-dissipaton ansatz [J. J. Ding et al., J. Chem. Phys. 145, 204110 (2016)]. A hierarchical equations of motion (HEOM) approach is then employed to validate the proposed scheme by examining the static and dynamic system properties in both the Kondo and noninteracting regimes. The LFLD scheme requires a much smaller number of exponential functions than the conventional PSD scheme to reproduce the reservoir correlation function and thus facilitates the efficient implementation of the HEOM approach in extremely low temperature regimes.
International Nuclear Information System (INIS)
Hou, Dong; Xu, RuiXue; Zheng, Xiao; Wang, Shikuan; Wang, Rulin; Ye, LvZhou; Yan, YiJing
2015-01-01
Several recent advancements for the hierarchical equations of motion (HEOM) approach are reported. First, we propose an a priori estimate for the optimal number of basis functions for the reservoir memory decomposition. Second, we make use of the sparsity of auxiliary density operators (ADOs) and propose two ansatzs to screen out all the intrinsic zero ADO elements. Third, we propose a new truncation scheme by utilizing the time derivatives of higher-tier ADOs. These novel techniques greatly reduce the memory cost of the HEOM approach, and thus enhance its efficiency and applicability. The improved HEOM approach is applied to simulate the coherent dynamics of Aharonov–Bohm double quantum dot interferometers. Quantitatively accurate dynamics is obtained for both noninteracting and interacting quantum dots. The crucial role of the quantum phase for the magnitude of quantum coherence and quantum entanglement is revealed
Kalthoff, Mona; Keim, Frederik; Krull, Holger; Uhrig, Götz S.
2017-05-01
The density matrix formalism and the equation of motion approach are two semi-analytical methods that can be used to compute the non-equilibrium dynamics of correlated systems. While for a bilinear Hamiltonian both formalisms yield the exact result, for any non-bilinear Hamiltonian a truncation is necessary. Due to the fact that the commonly used truncation schemes differ for these two methods, the accuracy of the obtained results depends significantly on the chosen approach. In this paper, both formalisms are applied to the quantum Rabi model. This allows us to compare the approximate results and the exact dynamics of the system and enables us to discuss the accuracy of the approximations as well as the advantages and the disadvantages of both methods. It is shown to which extent the results fulfill physical requirements for the observables and which properties of the methods lead to unphysical results.
Shen, Jun; Piecuch, Piotr
2012-06-01
After reviewing recent progress in the area of the development of coupled-cluster (CC) methods for quasi-degenerate electronic states that are characterized by stronger non-dynamical correlation effects, including new generations of single- and multi-reference approaches that can handle bond breaking and excited states dominated by many-electron transitions, and after discussing the key elements of the left-eigenstate completely renormalized (CR) CC and equation-of-motion (EOM) CC methods, and the underlying biorthogonal method of moments of CC (MMCC) equations [P. Piecuch, M. Włoch, J. Chem. Phys. 123 (2005) 224105; P. Piecuch, M. Włoch, J.R. Gour, A. Kinal, Chem. Phys. Lett. 418 (2006) 467; M. Włoch, M.D. Lodriguito, P. Piecuch, J.R. Gour, Mol. Phys. 104 (2006) 2149], it is argued that it is beneficial to merge the CR-CC/EOMCC and active-space CC/EOMCC [P. Piecuch, Mol. Phys. 108 (2010) 2987, and references therein] theories into a single formalism. In order to accomplish this goal, the biorthogonal MMCC theory, which provides compact many-body expansions for the differences between the full configuration interaction and CC or, in the case of excited states, EOMCC energies, obtained using conventional truncation schemes in the cluster operator T and excitation operator Rμ, is generalized, so that one can correct the CC/EOMCC energies obtained with arbitrary truncations in T and Rμ for the selected many-electron correlation effects of interest. The resulting moment expansions, defining the new, Flexible MMCC (Flex-MMCC) formalism, and the ensuing CC(P; Q) hierarchy, proposed in the present work, enable one to correct energies obtained in the active-space CC and EOMCC calculations, in which one selects higher many-body components of T and Rμ via active orbitals and which recover much of the relevant non-dynamical and some dynamical electron correlation effects in applications involving potential energy surfaces (PESs) along bond breaking coordinates, for the
Coupled-cluster treatment of molecular strong-field ionization
Jagau, Thomas-C.
2018-05-01
Ionization rates and Stark shifts of H2, CO, O2, H2O, and CH4 in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with a complex-scaled exponent. Consideration of electron correlation is found to be of great importance even for a qualitatively correct description of the dependence of ionization rates and Stark shifts on the strength and orientation of the external field. The analysis of the second moments of the molecular charge distribution suggests a simple criterion for distinguishing tunnel and barrier suppression ionization in polyatomic molecules.
High-accuracy coupled cluster calculations of atomic properties
Energy Technology Data Exchange (ETDEWEB)
Borschevsky, A. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand); Yakobi, H.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)
2015-01-22
The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.
High-accuracy coupled cluster calculations of atomic properties
International Nuclear Information System (INIS)
Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.
2015-01-01
The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm −1 , the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues
Equations of motion for two-phase flow in a pin bundle of a nuclear reactor
International Nuclear Information System (INIS)
Chawla, T.C.; Ishii, M.
1978-01-01
By performing Eulerian area averaging over a channel area of the local continuity, momentum, and energy equations for single phase turbulent flow and assuming each phase in two-phase flows to be continuum but coupled by the appropriate 'jump' conditions at the interface, the corresponding axial macroscopic balances for two-fluid model in a pin bundle are obtained. To determine the crossflow, a momentum equation in transverse (to the gap between the pins) direction is obtained for each phase by carrying out Eulerian segment averaging of the local momentum equation, where the segment is taken parallel to the gap. By considering the mixture as a whole, a diffusion model based on drift-flux velocity is formulated. In the axial direction it is expressed in terms of three mixture conservation equations of mass, momentum, and energy with one additional continuity equation for the vapor phase. For the determination of crossflow, transverse momentum equation for a mixture is obtained. It is considered that the previous formulation of the two-phase flow based on the 'slip' flow model and the integral subchannel balances using finite control volumes is inadequate in that the model is heuristic and, a priori, assumes the order of magnitude of the terms, also the model is incomplete and incorrect when applied to two-phase mixtures in thermal non-equilibrium such as during accidental depressurization of a water cooled reactor. The governing equations presented are shown to be a very formal and sound physical basis and are indispensable for physically correct methods of analyzing two-phase flows in a pin bundle. (author)
Third post-Newtonian dynamics of compact binaries: equations of motion in the centre-of-mass frame
Blanchet, L
2003-01-01
The equations of motion of compact binary systems and their associated Lagrangian formulation have been derived in previous works at the third post-Newtonian (3PN) approximation of general relativity in harmonic coordinates. In the present work, we investigate the binary's relative dynamics in the centre-of-mass frame (centre of mass located at the origin of the coordinates). We obtain the 3PN-accurate expressions of the centre-of-mass positions and equations of the relative binary motion. We show that the equations derive from a Lagrangian (neglecting the radiation reaction), from which we deduce the conserved centre-of-mass energy and angular momentum at the 3PN order. The harmonic-coordinates centre-of-mass Lagrangian is equivalent, via a contact transformation of the particles' variables, to the centre-of-mass Hamiltonian in ADM coordinates that is known from the post-Newtonian ADM-Hamiltonian formalism. As an application we investigate the dynamical stability of circular binary orbits at the 3PN order.
Kuś, Tomasz; Krylov, Anna I
2011-08-28
The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values. © 2011 American Institute of Physics
International Nuclear Information System (INIS)
Karlström, O; Pedersen, J N; Bergenfeldt, C; Samuelsson, P; Wacker, A; Emary, C; Zedler, P; Brandes, T
2013-01-01
We investigate the second-order von Neumann approach from a diagrammatic point of view and demonstrate its equivalence with the resonant tunneling approximation. The investigation of higher order diagrams shows that the method correctly reproduces the equation of motion for the single-particle reduced density matrix of an arbitrary non-interacting many-body system. This explains why the method reproduces the current exactly for such systems. We go on to show, however, that diagrams not included in the method are needed to calculate exactly higher cumulants of the charge transport. This thorough comparison sheds light on the validity of all these self-consistent second-order approaches. We analyze the discrepancy between the noise calculated by our method and the exact Levitov formula for a simple non-interacting quantum dot model. Furthermore, we study the noise of the canyon of current suppression in a two-level dot, a phenomenon that requires the inclusion of electron–electron interaction as well as higher order tunneling processes. (paper)
A coupled-cluster study of photodetachment cross sections of closed-shell anions
Cukras, Janusz; Decleva, Piero; Coriani, Sonia
2014-11-01
We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H-, Li-, Na-, F-, Cl-, and OH-. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.
A coupled-cluster study of photodetachment cross sections of closed-shell anions
International Nuclear Information System (INIS)
Cukras, Janusz; Decleva, Piero; Coriani, Sonia
2014-01-01
We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H − , Li − , Na − , F − , Cl − , and OH − . The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species
Energy Technology Data Exchange (ETDEWEB)
Bodmer, A. R.
1978-01-01
The study of high energy heavy ion reactions includes the three principle a priori approaches used for central collisions, namely, hydrodynamics, cascade--Boltzman equation, and the classical equations of motion. While no clearly justified central or near central collisions are found, the classical equations of motion are used to illustrate some general features of these reactions. It is expected that the hot nuclear matter produced in such collisions is a dense, viscous, and thermally conductive fluid with important nonequilibrium and nonclassical features, rapidity, distribution, noncentral collisions, potential dependent effects for a given two-body scattering, and c.m. cross sections for a central collision with given parameters are among the properties considered. 12 references. (JFP)
International Nuclear Information System (INIS)
Eghbali, Ali
2015-01-01
The equations of motion of a super non-Abelian T-dual sigma model on the Lie supergroup (C_1"1+A) in the curved background are explicitly solved by the super Poisson-Lie T-duality. To find the solution of the flat model we use the transformation of supercoordinates, transforming the metric into a constant one, which is shown to be a supercanonical transformation. Then, using the super Poisson-Lie T-duality transformations and the dual decomposition of elements of Drinfel’d superdouble, the solution of the equations of motion for the dual sigma model is obtained. The general form of the dilaton fields satisfying the vanishing β−function equations of the sigma models is found. In this respect, conformal invariance of the sigma models built on the Drinfel’d superdouble ((C_1"1+A) , I_(_2_|_2_)) is guaranteed up to one-loop, at least.
The coupled cluster theory of quantum lattice systems
International Nuclear Information System (INIS)
Bishop, R.; Xian, Yang
1994-01-01
The coupled cluster method is widely recognized nowadays as providing an ab initio method of great versatility, power, and accuracy for handling in a fully microscopic and systematic way the correlations between particles in quantum many-body systems. The number of successful applications made to date within both chemistry and physics is impressive. In this article, the authors review recent extensions of the method which now provide a unifying framework for also dealing with strongly interacting infinite quantum lattice systems described by a Hamiltonian. Such systems include both spin-lattice models (such as the anisotropic Heisenberg or XXZ model) exhibiting interesting magnetic properties, and electron lattice models (such as the tJ and Hubbard models), where the spins or fermions are localized on the sites of a regular lattice; as well as lattice gauge theories [such as the Abelian U(1) model of quantum electrodynamics and non-Abelian SU(n) models]. Illustrative results are given for both the XXZ spin lattice model and U(1) lattice gauge theory
One- and two-cluster synchronized dynamics of non-diffusively coupled Tchebycheff map networks
International Nuclear Information System (INIS)
Schäfer, Mirko; Greiner, Martin
2012-01-01
We use the master stability formalism to discuss one- and two-cluster synchronization of coupled Tchebycheff map networks. For diffusively coupled map systems, the one-cluster synchronized dynamics is given by the behaviour of the individual maps, and the coupling only determines the stability of the coherent state. For the case of non-diffusive coupling and for two-cluster synchronization, the synchronized dynamics on networks is different from the behaviour of the single individual map. Depending on the coupling, we study numerically the characteristics of various forms of the resulting synchronized dynamics. The stability properties of the respective one-cluster synchronized states are discussed for arbitrary network structures. For the case of two-cluster synchronization on bipartite networks we also present analytical expressions for fixed points and zig-zag patterns, and explicitly determine the linear stability of these orbits for the special case of ring-networks.
Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
Energy Technology Data Exchange (ETDEWEB)
Cukras, Janusz; Coriani, Sonia; Decleva, Piero [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste (Italy); Christiansen, Ove [Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Norman, Patrick [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden)
2013-09-07
A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H{sub 2}, H{sub 2}O, NH{sub 3}, HF, CO, and CO{sub 2}.
Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
Cukras, Janusz; Coriani, Sonia; Decleva, Piero; Christiansen, Ove; Norman, Patrick
2013-09-01
A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H2, H2O, NH3, HF, CO, and CO2.
Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
International Nuclear Information System (INIS)
Cukras, Janusz; Coriani, Sonia; Decleva, Piero; Christiansen, Ove; Norman, Patrick
2013-01-01
A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H 2 , H 2 O, NH 3 , HF, CO, and CO 2
A coupled-cluster study of photodetachment cross sections of closed-shell anions
Energy Technology Data Exchange (ETDEWEB)
Cukras, Janusz; Decleva, Piero; Coriani, Sonia, E-mail: coriani@units.it [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127, Trieste (Italy)
2014-11-07
We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H{sup −}, Li{sup −}, Na{sup −}, F{sup −}, Cl{sup −}, and OH{sup −}. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.
Application of Bibliographic Coupling versus Cited Titles Words in Patent Fuzzy Clustering
Directory of Open Access Journals (Sweden)
Anahita Kermani
2013-03-01
Full Text Available Attribute selection is one of the steps before patent clustering. Various attributes can be used for clustering. In this study, the effect of using citation and citation title words, respectively, in form of bibliographic coupling and citation title words sharing, were measured and compared with each other, as patent attributes. This study was done in an experimental method, on a collection of 717 US Patent cited in the patents belong to 977/774 subclass of US Patent Classification. Fuzzy C-means was used for patent clustering and extended BCubed precision and extended BCubed recall were used as evaluation measure. The results showed that the clustering produced by bibliographic coupling had better performance than clustering used citation title words and existence of cluster structure were in a wider range of exhaustivity than citation title words.
Black, Joshua A.; Knowles, Peter J.
2018-06-01
The performance of quasi-variational coupled-cluster (QV) theory applied to the calculation of activation and reaction energies has been investigated. A statistical analysis of results obtained for six different sets of reactions has been carried out, and the results have been compared to those from standard single-reference methods. In general, the QV methods lead to increased activation energies and larger absolute reaction energies compared to those obtained with traditional coupled-cluster theory.
Lai, Yi Ming
2013-07-09
We study ensembles of globally coupled, nonidentical phase oscillators subject to correlated noise, and we identify several important factors that cause noise and coupling to synchronize or desynchronize a system. By introducing noise in various ways, we find an estimate for the onset of synchrony of a system in terms of the coupling strength, noise strength, and width of the frequency distribution of its natural oscillations. We also demonstrate that noise alone can be sufficient to synchronize nonidentical oscillators. However, this synchrony depends on the first Fourier mode of a phase-sensitivity function, through which we introduce common noise into the system. We show that higher Fourier modes can cause desynchronization due to clustering effects, and that this can reinforce clustering caused by different forms of coupling. Finally, we discuss the effects of noise on an ensemble in which antiferromagnetic coupling causes oscillators to form two clusters in the absence of noise. © 2013 American Physical Society.
A Coupled Hidden Markov Random Field Model for Simultaneous Face Clustering and Tracking in Videos
Wu, Baoyuan
2016-10-25
Face clustering and face tracking are two areas of active research in automatic facial video processing. They, however, have long been studied separately, despite the inherent link between them. In this paper, we propose to perform simultaneous face clustering and face tracking from real world videos. The motivation for the proposed research is that face clustering and face tracking can provide useful information and constraints to each other, thus can bootstrap and improve the performances of each other. To this end, we introduce a Coupled Hidden Markov Random Field (CHMRF) to simultaneously model face clustering, face tracking, and their interactions. We provide an effective algorithm based on constrained clustering and optimal tracking for the joint optimization of cluster labels and face tracking. We demonstrate significant improvements over state-of-the-art results in face clustering and tracking on several videos.
Emergent organization of oscillator clusters in coupled self ...
Indian Academy of Sciences (India)
dynamics, whereby at fixed intervals of time the nonlinearity parameter at each site ... The function g is the feedback adjustment function introduced in ref. ..... cluster of size c − 1) and the probability distribution of P(c), it also has power law.
International Nuclear Information System (INIS)
Tit, N.; Halley, J.W.
1992-01-01
Traditional methods of calculating the electronic structure of defects in semiconductors rely on matrix-diagonalization methods which use the unperturbed crystalline wave functions as a basis. Equation-of-motion (EOM) methods, on the other hand, give excellent results with strong disorder and many defects and make no use of the basis of unperturbed wave functions, but require self-averaging properties of the wave functions which appear superficially to make them unsuitable for study of local properties. We show here that EOM methods are better than traditional methods for calculating the electronic structure of essentially any finite-range impurity potential. The reason is basically that the numerical cost of the traditional Green's-function methods grows approximately as R 7 o/Iper sitet/P, where R is the range of the potential, whereas the cost of the EOM methods per site is independent of the range of the potential. Our detailed calculations on a model of an oxygen vacancy in rutile TiO 2 show that a crossover occurs very soon, so that equation-of-motion methods are better than the traditional ones in the case of potentials of realistic range
Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation
International Nuclear Information System (INIS)
Neuscamman, Eric
2013-01-01
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N 2 bond breaking. In double-ζ treatments of the HF and H 2 O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation
Phase correlation and clustering of a nearest neighbour coupled oscillators system
International Nuclear Information System (INIS)
EI-Nashar, Hassan F.
2002-09-01
We investigated the phases in a system of nearest neighbour coupled oscillators before complete synchronization in frequency occurs. We found that when oscillators under the influence of coupling form a cluster of the same time-average frequency, their phases start to correlate. An order parameter, which measures this correlation, starts to grow at this stage until it reaches maximum. This means that a time-average phase locked state is reached between the oscillators inside the cluster of the same time- average frequency. At this strength the cluster attracts individual oscillators or a cluster to join in. We also observe that clustering in averaged frequencies orders the phases of the oscillators. This behavior is found at all the transition points studied. (author)
Phase correlation and clustering of a nearest neighbour coupled oscillators system
Ei-Nashar, H F
2002-01-01
We investigated the phases in a system of nearest neighbour coupled oscillators before complete synchronization in frequency occurs. We found that when oscillators under the influence of coupling form a cluster of the same time-average frequency, their phases start to correlate. An order parameter, which measures this correlation, starts to grow at this stage until it reaches maximum. This means that a time-average phase locked state is reached between the oscillators inside the cluster of the same time- average frequency. At this strength the cluster attracts individual oscillators or a cluster to join in. We also observe that clustering in averaged frequencies orders the phases of the oscillators. This behavior is found at all the transition points studied.
Energy Technology Data Exchange (ETDEWEB)
Wahlen-Strothman, J. M. [Rice Univ., Houston, TX (United States); Henderson, T. H. [Rice Univ., Houston, TX (United States); Hermes, M. R. [Rice Univ., Houston, TX (United States); Degroote, M. [Rice Univ., Houston, TX (United States); Qiu, Y. [Rice Univ., Houston, TX (United States); Zhao, J. [Rice Univ., Houston, TX (United States); Dukelsky, J. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Scuseria, G. E. [Rice Univ., Houston, TX (United States)
2018-01-03
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.
Hermes, Matthew R.; Dukelsky, Jorge; Scuseria, Gustavo E.
2017-06-01
The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic (or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 (2017), 10.1063/1.4974989]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.
Energy Technology Data Exchange (ETDEWEB)
Fijany, A. [Jet Propulsion Lab., Pasadena, CA (United States); Coley, T.R. [Virtual Chemistry, Inc., San Diego, CA (United States); Cagin, T.; Goddard, W.A. III [California Institute of Technology, Pasadena, CA (United States)
1997-12-31
Successful molecular dynamics (MD) simulation of large systems (> million atoms) for long times (> nanoseconds) requires the integration of constrained equations of motion (CEOM). Constraints are used to eliminate high frequency degrees of freedom (DOF) and to allow the use of rigid bodies. Solving the CEOM allows for larger integration time-steps and helps focus the simulation on the important collective dynamics of chemical, biological, and materials systems. We explore advances in multibody dynamics which have resulted in O(N) algorithms for propagating the CEOM. However, because of their strictly sequential nature, the computational time required by these algorithms does not scale down with increased numbers of processors. We then present the new constraint force algorithm for solving the CEOM and show that this algorithm is fully parallelizable, leading to a computational cost of O(N/P+IogP) for N DOF on P processors.
International Nuclear Information System (INIS)
Glushkov, A.V.; Kol'tsova, N.Yu.
1994-01-01
Equations of motion were solved by a modified method in a quasi-particle representation of the density functional taking into account the most important polarization effects, including the so-called 2p-2h two-particle-two-hole interactions. Based on these calculations, spectroscopic data on energies and oscillator strengths of the helium atom (the test computation), carbon monoxide, nitrogen molecule, and ethylene are presented that refine some previously reported experimental and theoretical results. It is shown that in some cases the inclusion of polarization corrections introduced by 2p-2h effects is of basic importance because it provides up to ∼30% contribution to the energies and oscillator strengths. 23 refs., 5 tabs
International Nuclear Information System (INIS)
Rund, H.
1984-01-01
A certain class of geometric objects is considered against the background of a classical gauge field associated with an arbitrary structural Lie group. It is shown that the necessary and sufficient conditions for the invariance of the given objects under a finite gauge transformation are embodied in a set of three relations involving the derivatives of their components. As a special case these so-called invariance identities indicate that there cannot exist a gauge-invariant Lagrangian that depends on the gauge potentials, the interaction parameters, and the 4-velocity components of a test particle. However, the requirement that the equations of motion that result from such a lagrangian be gauge-invariant, uniquely determines the structure of these equations. (author)
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.
Myhre, Rolf H; Coriani, Sonia; Koch, Henrik
2016-06-14
Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high-energy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core-valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.
International Nuclear Information System (INIS)
Mani, B. K.; Angom, D.; Latha, K. V. P.
2009-01-01
We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.
Phase models and clustering in networks of oscillators with delayed coupling
Campbell, Sue Ann; Wang, Zhen
2018-01-01
We consider a general model for a network of oscillators with time delayed coupling where the coupling matrix is circulant. We use the theory of weakly coupled oscillators to reduce the system of delay differential equations to a phase model where the time delay enters as a phase shift. We use the phase model to determine model independent existence and stability results for symmetric cluster solutions. Our results extend previous work to systems with time delay and a more general coupling matrix. We show that the presence of the time delay can lead to the coexistence of multiple stable clustering solutions. We apply our analytical results to a network of Morris Lecar neurons and compare these results with numerical continuation and simulation studies.
Entangled states decoherence in coupled molecular spin clusters
Troiani, Filippo; Szallas, Attila; Bellini, Valerio; Affronte, Marco
2010-03-01
Localized electron spins in solid-state systems are widely investigated as potential building blocks of quantum devices and computers. While most efforts in the field have been focused on semiconductor low-dimensional structures, molecular antiferromagnets were recently recognized as alternative implementations of effective few-level spin systems. Heterometallic, Cr-based spin rings behave as effective spin-1/2 systems at low temperature and show long decoherence times [1]; besides, they can be chemically linked and magnetically coupled in a controllable fascion [2]. Here, we theoretically investigate the decoherence of the Bell states in such ring dimers, resulting from hyperfine interactions with nuclear spins. Based on a microscopic description of the molecules [3], we simulate the effect of inhomogeneous broadening, spectral diffusion and electron-nuclear entanglement on the electron-spin coherence, estimating the role of the different nuclei (and of possible chemical substitutions), as well as the effect of simple spin-echo sequences. References: [1] F. Troiani, et al., Phys. Rev. Lett. 94, 207208 (2005). [2] G. A. Timco, S: Carretta, F. Troiani et al., Nature Nanotech. 4, 173 (2009). [3] F. Troiani, V. Bellini, and M. Affronte, Phys. Rev. B 77, 054428 (2008).
Maitra, Rahul; Nakajima, Takahito
2017-11-28
We present an accurate single reference coupled cluster theory in which the conventional Fock operator matrix is suitably dressed to simulate the effect of triple and higher excitations within a singles and doubles framework. The dressing thus invoked originates from a second-order perturbative approximation of a similarity transformed Hamiltonian and induces higher rank excitations through local renormalization of individual occupied and unoccupied orbital lines. Such a dressing is able to recover a significant amount of correlation effects beyond singles and doubles approximation, but only with an economic n 5 additional cost. Due to the inclusion of higher rank excitations via the Fock matrix dressing, this method is a natural improvement over conventional coupled cluster theory with singles and doubles approximation, and this method would be demonstrated via applications on some challenging systems. This highly promising scheme has a conceptually simple structure which is also easily generalizable to a multi-reference coupled cluster scheme for treating strong degeneracy. We shall demonstrate that this method is a natural lowest order perturbative approximation to the recently developed iterative n-body excitation inclusive coupled cluster singles and doubles scheme [R. Maitra et al., J. Chem. Phys. 147, 074103 (2017)].
Czech Academy of Sciences Publication Activity Database
Demel, Ondřej; Kedžuch, S.; Noga, J.; Pittner, Jiří
2013-01-01
Roč. 111, 16-17 (2013), s. 2477-2488 ISSN 0026-8976 R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : explicitly correlated * coupled cluster * multireference Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.642, year: 2013
Czech Academy of Sciences Publication Activity Database
Brabec, Jiří; Bhaskaran-Neir, K.; Govind, N.; Pittner, Jiří
2012-01-01
Roč. 137, č. 17 (2012), s. 171101 ISSN 0021-9606 R&D Projects: GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : coupled cluster calculations * electron correlations * excited states Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.164, year: 2012
A Coupled User Clustering Algorithm Based on Mixed Data for Web-Based Learning Systems
Directory of Open Access Journals (Sweden)
Ke Niu
2015-01-01
Full Text Available In traditional Web-based learning systems, due to insufficient learning behaviors analysis and personalized study guides, a few user clustering algorithms are introduced. While analyzing the behaviors with these algorithms, researchers generally focus on continuous data but easily neglect discrete data, each of which is generated from online learning actions. Moreover, there are implicit coupled interactions among the data but are frequently ignored in the introduced algorithms. Therefore, a mass of significant information which can positively affect clustering accuracy is neglected. To solve the above issues, we proposed a coupled user clustering algorithm for Wed-based learning systems by taking into account both discrete and continuous data, as well as intracoupled and intercoupled interactions of the data. The experiment result in this paper demonstrates the outperformance of the proposed algorithm.
Experimental observation of chimera and cluster states in a minimal globally coupled network
Energy Technology Data Exchange (ETDEWEB)
Hart, Joseph D. [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States); Department of Physics, University of Maryland, College Park, Maryland 20742 (United States); Bansal, Kanika [Department of Mathematics, University at Buffalo, SUNY Buffalo, New York 14260 (United States); US Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Murphy, Thomas E. [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States); Department of Electrical and Computer Engineering, University of Maryland, College Park, Maryland 20742 (United States); Roy, Rajarshi [Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland 20742 (United States); Department of Physics, University of Maryland, College Park, Maryland 20742 (United States); Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742 (United States)
2016-09-15
A “chimera state” is a dynamical pattern that occurs in a network of coupled identical oscillators when the symmetry of the oscillator population is broken into synchronous and asynchronous parts. We report the experimental observation of chimera and cluster states in a network of four globally coupled chaotic opto-electronic oscillators. This is the minimal network that can support chimera states, and our study provides new insight into the fundamental mechanisms underlying their formation. We use a unified approach to determine the stability of all the observed partially synchronous patterns, highlighting the close relationship between chimera and cluster states as belonging to the broader phenomenon of partial synchronization. Our approach is general in terms of network size and connectivity. We also find that chimera states often appear in regions of multistability between global, cluster, and desynchronized states.
Energy Technology Data Exchange (ETDEWEB)
Byrd, Jason N., E-mail: byrd.jason@ensco.com [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); ENSCO, Inc., 4849 North Wickham Road, Melbourne, Florida 32940 (United States); Lutz, Jesse J., E-mail: jesse.lutz.ctr@afit.edu; Jin, Yifan; Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J., E-mail: rodbartl@ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); Montgomery, John A. [Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States); Duan, Xiaofeng F. [Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Air Force Research Laboratory DoD Supercomputing Resource Center, Wright-Patterson Air Force Base, Ohio 45433 (United States); Burggraf, Larry W. [Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Sanders, Beverly A. [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); Department of Computer and Information Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)
2016-07-14
The accurate determination of the preferred Si{sub 12}C{sub 12} isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC{sub 3} to Si{sub 12}C{sub 12}. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si{sub 12}C{sub 12} isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.
International Nuclear Information System (INIS)
Byrd, Jason N.; Lutz, Jesse J.; Jin, Yifan; Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.; Montgomery, John A.; Duan, Xiaofeng F.; Burggraf, Larry W.; Sanders, Beverly A.
2016-01-01
The accurate determination of the preferred Si 12 C 12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC 3 to Si 12 C 12 . It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si 12 C 12 isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.
Directory of Open Access Journals (Sweden)
Waldyr A. Rodrigues
2016-01-01
Full Text Available We discuss the physics of interacting fields and particles living in a de Sitter Lorentzian manifold (dSLM, a submanifold of a 5-dimensional pseudo-Euclidean (5dPE equipped with a metric tensor inherited from the metric of the 5dPE space. The dSLM is naturally oriented and time oriented and is the arena used to study the energy-momentum conservation law and equations of motion for physical systems living there. Two distinct de Sitter space-time structures MdSL and MdSTP are introduced given dSLM, the first equipped with the Levi-Civita connection of its metric field and the second with a metric compatible parallel connection. Both connections are used only as mathematical devices. Thus, for example, MdSL is not supposed to be the model of any gravitational field in the General Relativity Theory (GRT. Misconceptions appearing in the literature concerning the motion of free particles in dSLM are clarified. Komar currents are introduced within Clifford bundle formalism permitting the presentation of Einstein equation as a Maxwell like equation and proving that in GRT there are infinitely many conserved currents. We prove that in GRT even when the appropriate Killing vector fields exist it is not possible to define a conserved energy-momentum covector as in special relativistic theories.
Pulse-coupled mixed-mode oscillators: Cluster states and extreme noise sensitivity
Karamchandani, Avinash J.; Graham, James N.; Riecke, Hermann
2018-04-01
Motivated by rhythms in the olfactory system of the brain, we investigate the synchronization of all-to-all pulse-coupled neuronal oscillators exhibiting various types of mixed-mode oscillations (MMOs) composed of sub-threshold oscillations (STOs) and action potentials ("spikes"). We focus particularly on the impact of the delay in the interaction. In the weak-coupling regime, we reduce the system to a Kuramoto-type equation with non-sinusoidal phase coupling and the associated Fokker-Planck equation. Its linear stability analysis identifies the appearance of various cluster states. Their type depends sensitively on the delay and the width of the pulses. Interestingly, long delays do not imply slow population rhythms, and the number of emerging clusters only loosely depends on the number of STOs. Direct simulations of the oscillator equations reveal that for quantitative agreement of the weak-coupling theory the coupling strength and the noise have to be extremely small. Even moderate noise leads to significant skipping of STO cycles, which can enhance the diffusion coefficient in the Fokker-Planck equation by two orders of magnitude. Introducing an effective diffusion coefficient extends the range of agreement significantly. Numerical simulations of the Fokker-Planck equation reveal bistability and solutions with oscillatory order parameters that result from nonlinear mode interactions. These are confirmed in simulations of the full spiking model.
International Nuclear Information System (INIS)
Tecmer, Paweł; Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan
2014-01-01
We present a study of the electronic structure of the [UO 2 ] + , [UO 2 ] 2 + , [UO 2 ] 3 + , NUO, [NUO] + , [NUO] 2 + , [NUN] − , NUN, and [NUN] + molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)
Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas
2014-07-01
We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).
Quantum optics meets quantum many-body theory: coupled cluster studies of the Rabi Hamiltonian
International Nuclear Information System (INIS)
Davidson, N.J.; Quick, R.M.; Bishop, R.F.; Van der Walt, D.M.
1998-01-01
The Rabi Hamiltonian, which describes the interaction of a single mode of electromagnetic radiation with a two level system, is one of the fundamental models of quantum optics. It is also of wider interest as it provides a generic model for the interaction of bosons and fermions. To allow for a systematic analysis of the strong-coupling behaviour, we have applied the coupled cluster method (CCM) to the Rabi Hamiltonian to calculate its spectrum. We find strong evidence for the existence of a somewhat subtle quantum phase transition. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)
Nonequilibrium dynamics of polariton entanglement in a cluster of coupled traps
Energy Technology Data Exchange (ETDEWEB)
Quiroga, L [Departamento de Fisica, Universidad de Los Andes, A.A.4976, Bogota D.C. (Colombia); Tejedor, C, E-mail: lquiroga@uniandes.edu.c [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Cantoblanco, E-28049, Madrid (Spain)
2009-05-01
We study in detail the generation and relaxation of quantum coherences (entanglement) in a system of coupled polariton traps. By exploiting a Lie algebraic based super-operator technique we provide an analytical exact solution for the Markovian dissipative dynamics (Master equation) of such system which is valid for arbitrary cluster size, polariton-polariton interaction strength, temperature and initial state. Based on the exact solution of the Master equation at T = OK, we discuss how dissipation affects the quantum entanglement dynamics of coupled polariton systems.
Fourth-order perturbative extension of the single-double excitation coupled-cluster method
International Nuclear Information System (INIS)
Derevianko, Andrei; Emmons, Erik D.
2002-01-01
Fourth-order many-body corrections to matrix elements for atoms with one valence electron are derived. The obtained diagrams are classified using coupled-cluster-inspired separation into contributions from n-particle excitations from the lowest-order wave function. The complete set of fourth-order diagrams involves only connected single, double, and triple excitations and disconnected quadruple excitations. Approximately half of the fourth-order diagrams are not accounted for by the popular coupled-cluster method truncated at single and double excitations (CCSD). Explicit formulas are tabulated for the entire set of fourth-order diagrams missed by the CCSD method and its linearized version, i.e., contributions from connected triple and disconnected quadruple excitations. A partial summation scheme of the derived fourth-order contributions to all orders of perturbation theory is proposed
Communication: Biological applications of coupled-cluster frozen-density embedding
Heuser, Johannes; Höfener, Sebastian
2018-04-01
We report the implementation of the Laplace-transform scaled opposite-spin (LT-SOS) resolution-of-the-identity second-order approximate coupled-cluster singles and doubles (RICC2) combined with frozen-density embedding for excitation energies and molecular properties. In the present work, we furthermore employ the Hartree-Fock density for the interaction energy leading to a simplified Lagrangian which is linear in the Lagrangian multipliers. This approximation has the key advantage of a decoupling of the coupled-cluster amplitude and multipliers, leading also to a significant reduction in computation time. Using the new simplified Lagrangian in combination with efficient wavefunction models such as RICC2 or LT-SOS-RICC2 and density-functional theory (DFT) for the environment molecules (CC2-in-DFT) enables the efficient study of biological applications such as the rhodopsin and visual cone pigments using ab initio methods as routine applications.
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas
2018-04-01
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.
Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei
International Nuclear Information System (INIS)
Horoi, M.; Gour, J. R.; Wloch, M.; Lodriguito, M. D.; Brown, B. A.; Piecuch, P.
2007-01-01
We compare coupled-cluster (CC) and configuration-interaction (CI) results for 56 Ni obtained in the pf-shell basis, focusing on practical CC approximations that can be applied to systems with dozens or hundreds of correlated fermions. The weight of the reference state and the strength of correlation effects are controlled by the gap between the f 7/2 orbit and the f 5/2 , p 3/2 , p 1/2 orbits. Independent of the gap, the CC method with 1p-1h and 2p-2h clusters and a noniterative treatment of 3p-3h clusters is as accurate as the more demanding CI approach truncated at the 4p-4h level
International Nuclear Information System (INIS)
Pal, Sourav; Sajeev, Y.; Vaval, Nayana
2006-01-01
The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron-atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e - -C 2 H 4 and e - -Mg
Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters
Energy Technology Data Exchange (ETDEWEB)
Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica
1992-12-31
The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.
A quasiparticle-based multi-reference coupled-cluster method.
Rolik, Zoltán; Kállay, Mihály
2014-10-07
The purpose of this paper is to introduce a quasiparticle-based multi-reference coupled-cluster (MRCC) approach. The quasiparticles are introduced via a unitary transformation which allows us to represent a complete active space reference function and other elements of an orthonormal multi-reference (MR) basis in a determinant-like form. The quasiparticle creation and annihilation operators satisfy the fermion anti-commutation relations. On the basis of these quasiparticles, a generalization of the normal-ordered operator products for the MR case can be introduced as an alternative to the approach of Mukherjee and Kutzelnigg [Recent Prog. Many-Body Theor. 4, 127 (1995); Mukherjee and Kutzelnigg, J. Chem. Phys. 107, 432 (1997)]. Based on the new normal ordering any quasiparticle-based theory can be formulated using the well-known diagram techniques. Beyond the general quasiparticle framework we also present a possible realization of the unitary transformation. The suggested transformation has an exponential form where the parameters, holding exclusively active indices, are defined in a form similar to the wave operator of the unitary coupled-cluster approach. The definition of our quasiparticle-based MRCC approach strictly follows the form of the single-reference coupled-cluster method and retains several of its beneficial properties. Test results for small systems are presented using a pilot implementation of the new approach and compared to those obtained by other MR methods.
Xu, Enhua; Li, Shuhua
2015-03-07
An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.
Linked cluster expansion in the SU(2) lattice Higgs model at strong gauge coupling
International Nuclear Information System (INIS)
Wagner, C.E.M.
1989-01-01
A linked cluster expansion is developed for the β=0 limit of the SU(2) Higgs model. This method, when combined with strong gauge coupling expansions, is used to obtain the phase transition surface and the behaviour of scalar and vector masses in the lattice regularized theory. The method, in spite of the low order of truncation of the series applied, gives a reasonable agreement with Monte Carlo data for the phase transition surface and a qualitatively good picture of the behaviour of Higgs, glueball and gauge vector boson masses, in the strong coupling limit. Some limitations of the method are discussed, and an intuitive picture of the different behaviour for small and large bare self-coupling λ is given. (orig.)
Wang, Jong-Yi; Liang, Yia-Wen; Yeh, Chun-Chen; Liu, Chiu-Shong; Wang, Chen-Yu
2018-02-21
Spousal clustering of cancer warrants attention. Whether the common environment or high-age vulnerability determines cancer clustering is unclear. The risk of clustering in couples versus non-couples is undetermined. The time to cancer clustering after the first cancer diagnosis is yet to be reported. This study investigated cancer clustering over time among couples by using nationwide data. A cohort of 5643 married couples in the 2002-2013 Taiwan National Health Insurance Research Database was identified and randomly matched with 5643 non-couple pairs through dual propensity score matching. Factors associated with clustering (both spouses with tumours) were analysed by using the Cox proportional hazard model. Propensity-matched analysis revealed that the risk of clustering of all tumours among couples (13.70%) was significantly higher than that among non-couples (11.84%) (OR=1.182, 95% CI 1.058 to 1.321, P=0.0031). The median time to clustering of all tumours and of malignant tumours was 2.92 and 2.32 years, respectively. Risk characteristics associated with clustering included high age and comorbidity. Shared environmental factors among spouses might be linked to a high incidence of cancer clustering. Cancer incidence in one spouse may signal cancer vulnerability in the other spouse. Promoting family-oriented cancer care in vulnerable families and preventing shared lifestyle risk factors for cancer are suggested. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.
International Nuclear Information System (INIS)
Zhu Yun; Zheng Zhi-Gang; Yang Jun-Zhong
2013-01-01
Dynamics of a one-dimensional array of non-locally coupled Kuramoto phase oscillators with an external potential is studied. A four-cluster chimera state is observed for the moderate strength of the external potential. Different from the clustered chimera states studied before, the instantaneous frequencies of the oscillators in a synchronized cluster are different in the presence of the external potential. As the strength of the external potential increases, a bifurcation from the two-cluster chimera state to the four-cluster chimera states can be found. These phenomena are well predicted analytically with the help of the Ott—Antonsen ansatz. (general)
Hydrodynamical simulations of coupled and uncoupled quintessence models - II. Galaxy clusters
Carlesi, Edoardo; Knebe, Alexander; Lewis, Geraint F.; Yepes, Gustavo
2014-04-01
We study the z = 0 properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average properties of groups and clusters, quantifying their differences in ΛCold Dark Matter (ΛCDM), uncoupled Dark Energy (uDE) and coupled Dark Energy (cDE) cosmologies. In particular, we focus upon radial profiles of the gas density, temperature and pressure, and we also investigate how the standard hydrodynamic equilibrium hypothesis holds in quintessence cosmologies. While we are able to confirm previous results about the distribution of baryons, we also find that the main discrepancy (with differences up to 20 per cent) can be seen in cluster pressure profiles. We then switch attention to individual structures, mapping each halo in quintessence cosmology to its ΛCDM counterpart. We are able to identify a series of small correlations between the coupling in the dark sector and halo spin, triaxiality and virialization ratio. When looking at spin and virialization of dark matter haloes, we find a weak (5 per cent) but systematic deviation in fifth force scenarios from ΛCDM.
Zhang, Yifan
2016-08-18
For face naming in TV series or movies, a typical way is using subtitles/script alignment to get the time stamps of the names, and tagging them to the faces. We study the problem of face naming in videos when subtitles are not available. To this end, we divide the problem into two tasks: face clustering which groups the faces depicting a certain person into a cluster, and name assignment which associates a name to each face. Each task is formulated as a structured prediction problem and modeled by a hidden conditional random field (HCRF) model. We argue that the two tasks are correlated problems whose outputs can provide prior knowledge of the target prediction for each other. The two HCRFs are coupled in a unified graphical model called coupled HCRF where the joint dependence of the cluster labels and face name association is naturally embedded in the correlation between the two HCRFs. We provide an effective algorithm to optimize the two HCRFs iteratively and the performance of the two tasks on real-world data set can be both improved.
Wave failure at strong coupling in intracellular C a2 + signaling system with clustered channels
Li, Xiang; Wu, Yuning; Gao, Xuejuan; Cai, Meichun; Shuai, Jianwei
2018-01-01
As an important intracellular signal, C a2 + ions control diverse cellular functions. In this paper, we discuss the C a2 + signaling with a two-dimensional model in which the inositol 1,4,5-trisphosphate (I P3 ) receptor channels are distributed in clusters on the endoplasmic reticulum membrane. The wave failure at large C a2 + diffusion coupling is discussed in detail in the model. We show that with varying model parameters the wave failure is a robust behavior with either deterministic or stochastic channel dynamics. We suggest that the wave failure should be a general behavior in inhomogeneous diffusing systems with clustered excitable regions and may occur in biological C a2 + signaling systems.
Cluster synchronization in networks of identical oscillators with α-function pulse coupling.
Chen, Bolun; Engelbrecht, Jan R; Mirollo, Renato
2017-02-01
We study a network of N identical leaky integrate-and-fire model neurons coupled by α-function pulses, weighted by a coupling parameter K. Studies of the dynamics of this system have mostly focused on the stability of the fully synchronized and the fully asynchronous splay states, which naturally depends on the sign of K, i.e., excitation vs inhibition. We find that there is also a rich set of attractors consisting of clusters of fully synchronized oscillators, such as fixed (N-1,1) states, which have synchronized clusters of sizes N-1 and 1, as well as splay states of clusters with equal sizes greater than 1. Additionally, we find limit cycles that clarify the stability of previously observed quasiperiodic behavior. Our framework exploits the neutrality of the dynamics for K=0 which allows us to implement a dimensional reduction strategy that simplifies the dynamics to a continuous flow on a codimension 3 subspace with the sign of K determining the flow direction. This reduction framework naturally incorporates a hierarchy of partially synchronized subspaces in which the new attracting states lie. Using high-precision numerical simulations, we describe completely the sequence of bifurcations and the stability of all fixed points and limit cycles for N=2-4. The set of possible attracting states can be used to distinguish different classes of neuron models. For instance from our previous work [Chaos 24, 013114 (2014)CHAOEH1054-150010.1063/1.4858458] we know that of the types of partially synchronized states discussed here, only the (N-1,1) states can be stable in systems of identical coupled sinusoidal (i.e., Kuramoto type) oscillators, such as θ-neuron models. Upon introducing a small variation in individual neuron parameters, the attracting fixed points we discuss here generalize to equivalent fixed points in which neurons need not fire coincidently.
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert
2018-06-01
In this paper, we present a chain-of-sphere implementation of the external exchange term, the computational bottleneck of coupled-cluster calculations at the singles and doubles level. This implementation is compared to standard molecular orbital, atomic orbital and resolution of identity implementations of the same term within the ORCA package and turns out to be the most efficient one for larger molecules, with a better accuracy than the resolution-of-identity approximation. Furthermore, it becomes possible to perform a canonical CC calculation on a tetramer of nucleobases in 17 days, 20 hours.
Aprà, E; Kowalski, K
2016-03-08
In this paper we discuss the implementation of multireference coupled-cluster formalism with singles, doubles, and noniterative triples (MRCCSD(T)), which is capable of taking advantage of the processing power of the Intel Xeon Phi coprocessor. We discuss the integration of two levels of parallelism underlying the MRCCSD(T) implementation with computational kernels designed to offload the computationally intensive parts of the MRCCSD(T) formalism to Intel Xeon Phi coprocessors. Special attention is given to the enhancement of the parallel performance by task reordering that has improved load balancing in the noniterative part of the MRCCSD(T) calculations. We also discuss aspects regarding efficient optimization and vectorization strategies.
International Nuclear Information System (INIS)
Bhowmik, Anal; Majumder, Sonjoy; Roy, Sourav; Dutta, Narendra Nath
2017-01-01
This work presents precise calculations of important electromagnetic transition amplitudes along with details of their many-body correlations using the relativistic coupled-cluster method. Studies of hyperfine interaction constants, useful for plasma diagnostics, with this correlation exhaustive many-body approach, are another important area of this work. The calculated oscillator strengths of allowed transitions, amplitudes of forbidden transitions and lifetimes are compared with the other theoretical results wherever available and they show a good agreement. Hyperfine constants of different isotopes of W VI, presented in this paper, will be helpful in gaining an accurate picture of the abundances of this element in different astronomical bodies. (paper)
Cluster Synchronization of Diffusively Coupled Nonlinear Systems: A Contraction-Based Approach
Aminzare, Zahra; Dey, Biswadip; Davison, Elizabeth N.; Leonard, Naomi Ehrich
2018-04-01
Finding the conditions that foster synchronization in networked nonlinear systems is critical to understanding a wide range of biological and mechanical systems. However, the conditions proved in the literature for synchronization in nonlinear systems with linear coupling, such as has been used to model neuronal networks, are in general not strict enough to accurately determine the system behavior. We leverage contraction theory to derive new sufficient conditions for cluster synchronization in terms of the network structure, for a network where the intrinsic nonlinear dynamics of each node may differ. Our result requires that network connections satisfy a cluster-input-equivalence condition, and we explore the influence of this requirement on network dynamics. For application to networks of nodes with FitzHugh-Nagumo dynamics, we show that our new sufficient condition is tighter than those found in previous analyses that used smooth or nonsmooth Lyapunov functions. Improving the analytical conditions for when cluster synchronization will occur based on network configuration is a significant step toward facilitating understanding and control of complex networked systems.
The nonlinear dynamics of a spacecraft coupled to the vibration of a contained fluid
Peterson, Lee D.; Crawley, Edward F.; Hansman, R. John
1988-01-01
The dynamics of a linear spacecraft mode coupled to a nonlinear low gravity slosh of a fluid in a cylindrical tank is investigated. Coupled, nonlinear equations of motion for the fluid-spacecraft dynamics are derived through an assumed mode Lagrangian method. Unlike linear fluid slosh models, this nonlinear slosh model retains two fundamental slosh modes and three secondary modes. An approximate perturbation solution of the equations of motion indicates that the nonlinear coupled system response involves fluid-spacecraft modal resonances not predicted by either a linear, or a nonlinear, uncoupled slosh analysis. Experimental results substantiate the analytical predictions.
Franz, Delbert D.; Melching, Charles S.
1997-01-01
The Full EQuations (FEQ) model is a computer program for solution of the full, dynamic equations of motion for one-dimensional unsteady flow in open channels and through control structures. A stream system that is simulated by application of FEQ is subdivided into stream reaches (branches), parts of the stream system for which complete information on flow and depth are not required (dummy branches), and level-pool reservoirs. These components are connected by special features; that is, hydraulic control structures, including junctions, bridges, culverts, dams, waterfalls, spillways, weirs, side weirs, and pumps. The principles of conservation of mass and conservation of momentum are used to calculate the flow and depth throughout the stream system resulting from known initial and boundary conditions by means of an implicit finite-difference approximation at fixed points (computational nodes). The hydraulic characteristics of (1) branches including top width, area, first moment of area with respect to the water surface, conveyance, and flux coefficients and (2) special features (relations between flow and headwater and (or) tail-water elevations, including the operation of variable-geometry structures) are stored in function tables calculated in the companion program, Full EQuations UTiLities (FEQUTL). Function tables containing other information used in unsteady-flow simulation (boundary conditions, tributary inflows or outflows, gate settings, correction factors, characteristics of dummy branches and level-pool reservoirs, and wind speed and direction) are prepared by the user as detailed in this report. In the iterative solution scheme for flow and depth throughout the stream system, an interpolation of the function tables corresponding to the computational nodes throughout the stream system is done in the model. FEQ can be applied in the simulation of a wide range of stream configurations (including loops), lateral-inflow conditions, and special features. The
International Nuclear Information System (INIS)
Rogers, Simon; Girolami, Mark; Kolch, Walter; Waters, Katrina M.; Liu, Tao; Thrall, Brian D.; Wiley, H. S.
2008-01-01
Modern transcriptomics and proteomics enable us to survey the expression of RNAs and proteins at large scales. While these data are usually generated and analyzed separately, there is an increasing interest in comparing and co-analyzing transcriptome and proteome expression data. A major open question is whether transcriptome and proteome expression is linked and how it is coordinated. Results: Here we have developed a probabilistic clustering model that permits analysis of the links between transcriptomic and proteomic profiles in a sensible and flexible manner. Our coupled mixture model defines a prior probability distribution over the component to which a protein profile should be assigned conditioned on which component the associated mRNA profile belongs to. By providing probabilistic assignments this approach sits between the two extremes of concatenating the data on the assumption that mRNA and protein clusters would have a one-to-one relationship, and independent clustering where the mRNA profile provides no information on the protein profile and vice-versa. We apply this approach to a large dataset of quantitative transcriptomic and proteomic expression data obtained from a human breast epithelial cell line (HMEC) stimulated by epidermal growth factor (EGF) over a series of timepoints corresponding to one cell cycle. The results reveal a complex relationship between transcriptome and proteome with most mRNA clusters linked to at least two protein clusters, and vice versa. A more detailed analysis incorporating information on gene function from the gene ontology database shows that a high correlation of mRNA and protein expression is limited to the components of some molecular machines, such as the ribosome, cell adhesion complexes and the TCP-1 chaperonin involved in protein folding. Conclusions: The dynamic regulation of the transcriptome and proteome in mammalian cells in response to an acute mitogenic stimulus appears largely independent with very little
Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures
Energy Technology Data Exchange (ETDEWEB)
Anisimov, Victor; Bauer, Gregory H.; Chadalavada, Kalyana; Olson, Ryan M.; Glenski, Joseph W.; Kramer, William T.; Apra, Edoardo; Kowalski, Karol
2014-09-04
Coupled cluster singles and doubles (CCSD) algorithm has been optimized in NWChem software package. This modification alleviated the communication bottleneck and provided from 2- to 5-fold speedup in the CCSD iteration time depending on the problem size and available memory. Sustained 0.60 petaflop/sec performance on CCSD(T) calculation has been obtained on NCSA Blue Waters. This number included all stages of the calculation from initialization till termination, iterative computation of single and double excitations, and perturbative accounting for triple excitations. In the section of perturbative triples alone, the computation maintained 1.18 petaflop/sec performance level. CCSD computations have been performed on Guanine-Cytosine deoxydinucleotide monophosphate (GC-dDMP) to probe the conformational energy difference in DNA single strand in A- and B-conformations. The computation revealed significant discrepancy between CCSD and classical force fields in prediction of relative energy of A- and B-conformations of GC-dDMP.
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems
Energy Technology Data Exchange (ETDEWEB)
Bhaskaran-Nair, Kiran; Ma, Wenjing; Krishnamoorthy, Sriram; Villa, Oreste; van Dam, Hubertus JJ; Apra, Edoardo; Kowalski, Karol
2013-04-09
A novel parallel algorithm for non-iterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [K. Bhaskaran-Nair, J.Brabec, E. Aprà, H.J.J. van Dam, J. Pittner, K. Kowalski, J. Chem. Phys. 137, 094112 (2012)] with the possibility of accelerating numerical calculations using graphics processing unit (GPU) is presented. We discuss the performance of this algorithm on the example of the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD (iterative singles and doubles) effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithm is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.
Low rank factorization of the Coulomb integrals for periodic coupled cluster theory.
Hummel, Felix; Tsatsoulis, Theodoros; Grüneis, Andreas
2017-03-28
We study a tensor hypercontraction decomposition of the Coulomb integrals of periodic systems where the integrals are factorized into a contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small matrices compared to the number of real space grid points. The cost of computing the matrices scales as O(N 4 ) using a regularized form of the alternating least squares algorithm. The studied factorization of the Coulomb integrals can be exploited to reduce the scaling of the computational cost of expensive tensor contractions appearing in the amplitude equations of coupled cluster methods with respect to system size. We apply the developed methodologies to calculate the adsorption energy of a single water molecule on a hexagonal boron nitride monolayer in a plane wave basis set and periodic boundary conditions.
DEFF Research Database (Denmark)
List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob
2014-01-01
are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies......We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... and transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works...
Garza, Alejandro J.; Sousa Alencar, Ana G.; Scuseria, Gustavo E.
2015-12-01
Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The f0 actinyl series (UO22+, NpO23+, PuO24+), the isoelectronic NUN, and thorium (ThO, ThO2+) and nobelium (NoO, NoO2) oxides are studied.
Coupled cluster calculations for static and dynamic polarizabilities of C60
Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.
2008-12-01
New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.
Novel strategy to implement active-space coupled-cluster methods
Rolik, Zoltán; Kállay, Mihály
2018-03-01
A new approach is presented for the efficient implementation of coupled-cluster (CC) methods including higher excitations based on a molecular orbital space partitioned into active and inactive orbitals. In the new framework, the string representation of amplitudes and intermediates is used as long as it is beneficial, but the contractions are evaluated as matrix products. Using a new diagrammatic technique, the CC equations are represented in a compact form due to the string notations we introduced. As an application of these ideas, a new automated implementation of the single-reference-based multi-reference CC equations is presented for arbitrary excitation levels. The new program can be considered as an improvement over the previous implementations in many respects; e.g., diagram contributions are evaluated by efficient vectorized subroutines. Timings for test calculations for various complete active-space problems are presented. As an application of the new code, the weak interactions in the Be dimer were studied.
Synergy between pair coupled cluster doubles and pair density functional theory
Energy Technology Data Exchange (ETDEWEB)
Garza, Alejandro J.; Bulik, Ireneusz W. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Henderson, Thomas M. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2015-01-28
Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.
State-selective multireference coupled-cluster theory: In pursuit of property calculation
International Nuclear Information System (INIS)
Ghose, K.B.; Piecuch, P.; Pal, S.; Adamowicz, L.
1996-01-01
In this work, we examine the efficiency of the recently developed [P. Piecuch et al., J. Chem. Phys. 99, 6732 (1993)] state-selective (SS) multi-reference (MR) coupled-cluster (CC) method for calculation of molecular properties. In our earlier papers, we demonstrated that the SSMRCC method with inclusion of single, double, and internal and semi-internal triple excitations [SSCCSD(T) approach] is capable of providing an accurate description of the ground-state potential energy surfaces. In this paper, we present the dipole moment and polarizability values of the HF molecule at equilibrium and stretched geometries calculated using finite field technique and SSCCSD(T) ansatz. The calculations use double zeta quality basis sets with and without polarization functions. Molecular orbital basis sets include both relaxed and nonrelaxed orbitals. copyright 1996 American Institute of Physics
Phase-space curvature in spin-orbit-coupled ultracold atomic systems
Armaitis, J.; Ruseckas, J.; Anisimovas, E.
2017-04-01
We consider a system with spin-orbit coupling and derive equations of motion which include the effects of Berry curvatures. We apply these equations to investigate the dynamics of particles with equal Rashba-Dresselhaus spin-orbit coupling in one dimension. In our derivation, the adiabatic transformation is performed first and leads to quantum Heisenberg equations of motion for momentum and position operators. These equations explicitly contain position-space, momentum-space, and phase-space Berry curvature terms. Subsequently, we perform the semiclassical approximation and obtain the semiclassical equations of motion. Taking the low-Berry-curvature limit results in equations that can be directly compared to previous results for the motion of wave packets. Finally, we show that in the semiclassical regime, the effective mass of the equal Rashba-Dresselhaus spin-orbit-coupled system can be viewed as a direct effect of the phase-space Berry curvature.
Alexander, Nathan; Woetzel, Nils; Meiler, Jens
2011-02-01
Clustering algorithms are used as data analysis tools in a wide variety of applications in Biology. Clustering has become especially important in protein structure prediction and virtual high throughput screening methods. In protein structure prediction, clustering is used to structure the conformational space of thousands of protein models. In virtual high throughput screening, databases with millions of drug-like molecules are organized by structural similarity, e.g. common scaffolds. The tree-like dendrogram structure obtained from hierarchical clustering can provide a qualitative overview of the results, which is important for focusing detailed analysis. However, in practice it is difficult to relate specific components of the dendrogram directly back to the objects of which it is comprised and to display all desired information within the two dimensions of the dendrogram. The current work presents a hierarchical agglomerative clustering method termed bcl::Cluster. bcl::Cluster utilizes the Pymol Molecular Graphics System to graphically depict dendrograms in three dimensions. This allows simultaneous display of relevant biological molecules as well as additional information about the clusters and the members comprising them.
Properties of coupled-cluster equations originating in excitation sub-algebras
Kowalski, Karol
2018-03-01
In this paper, we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving the corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending active-space and seniority number concepts to provide an accurate description of electron correlation effects. Moreover, a new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for tough cases defined by the presence of strong static and dynamical correlation effects. We will also explore invariance properties associated with excitation sub-algebras to define a new class of CC approximations referred to in this paper as the sub-algebra-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, K., E-mail: karol.kowalski@pnnl.gov; Bhaskaran-Nair, K.; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States)
2014-09-07
In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Bhaskaran-Nair, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA
2014-09-07
In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N - 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N - 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. Finally, as a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.
International Nuclear Information System (INIS)
Kowalski, K.; Bhaskaran-Nair, K.; Shelton, W. A.
2014-01-01
In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function
Solving Coupled Gross--Pitaevskii Equations on a Cluster of PlayStation 3 Computers
Edwards, Mark; Heward, Jeffrey; Clark, C. W.
2009-05-01
At Georgia Southern University we have constructed an 8+1--node cluster of Sony PlayStation 3 (PS3) computers with the intention of using this computing resource to solve problems related to the behavior of ultra--cold atoms in general with a particular emphasis on studying bose--bose and bose--fermi mixtures confined in optical lattices. As a first project that uses this computing resource, we have implemented a parallel solver of the coupled time--dependent, one--dimensional Gross--Pitaevskii (TDGP) equations. These equations govern the behavior of dual-- species bosonic mixtures. We chose the split--operator/FFT to solve the coupled 1D TDGP equations. The fast Fourier transform component of this solver can be readily parallelized on the PS3 cpu known as the Cell Broadband Engine (CellBE). Each CellBE chip contains a single 64--bit PowerPC Processor Element known as the PPE and eight ``Synergistic Processor Element'' identified as the SPE's. We report on this algorithm and compare its performance to a non--parallel solver as applied to modeling evaporative cooling in dual--species bosonic mixtures.
The Lagrangians and Hamiltonians of damped coupled vibrations
International Nuclear Information System (INIS)
Ding Guangtao; Gan Huilan; Zheng Xianfeng; Cui Zhifeng
2012-01-01
In this paper, the analytical mechanization of two kinds of damped coupled vibrations is studied. First, by use of coordinate transformations the equations of motion are transformed into the self-ad- joint form. Secondly, the Lagrangians are obtained according to Engels method. Finally the Lagrangians and Hamiltonians of the original equations are deduced by using the inverse transformation. (authors)
On the Coupling Time of the Heat-Bath Process for the Fortuin-Kasteleyn Random-Cluster Model
Collevecchio, Andrea; Elçi, Eren Metin; Garoni, Timothy M.; Weigel, Martin
2018-01-01
We consider the coupling from the past implementation of the random-cluster heat-bath process, and study its random running time, or coupling time. We focus on hypercubic lattices embedded on tori, in dimensions one to three, with cluster fugacity at least one. We make a number of conjectures regarding the asymptotic behaviour of the coupling time, motivated by rigorous results in one dimension and Monte Carlo simulations in dimensions two and three. Amongst our findings, we observe that, for generic parameter values, the distribution of the appropriately standardized coupling time converges to a Gumbel distribution, and that the standard deviation of the coupling time is asymptotic to an explicit universal constant multiple of the relaxation time. Perhaps surprisingly, we observe these results to hold both off criticality, where the coupling time closely mimics the coupon collector's problem, and also at the critical point, provided the cluster fugacity is below the value at which the transition becomes discontinuous. Finally, we consider analogous questions for the single-spin Ising heat-bath process.
Energy Technology Data Exchange (ETDEWEB)
Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim, E-mail: klopper@kit.edu
2016-11-10
Highlights: • Ring-coupled-cluster-doubles approach now implemented with exchange terms. • Ring-coupled-cluster-doubles approach now implemented with F12 functions. • Szabo–Ostlund scheme (SO2) implemented for use in SAPT. • Fast convergence to the limit of a complete basis. • Implementation in the TURBOMOLE program system. - Abstract: Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.
Lee, Timothy J.; Arnold, James O. (Technical Monitor)
1994-01-01
A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.
Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)
1997-01-01
Recent work on the development of single-reference perturbation theories for the study of excited electronic states will be discussed. The utility of these methods will be demonstrated by comparison to linear-response coupled-cluster excitation energies. Results for some halogen molecules of interest in stratospheric chemistry will be presented.
International Nuclear Information System (INIS)
Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten
2005-01-01
We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences
Cremer, Dieter; Kraka, Elfi; Filatov, Michael
2008-01-01
Bond dissociation energies (BDEs) of neutral HgX and cationic HgX(+) molecules range from less than a kcal mol(-1) to as much as 60 kcal mol(-1). Using NESCICCCSD(T) [normalized elimination of the small component and coupled-cluster theory with all single and double excitations and a perturbative
Czech Academy of Sciences Publication Activity Database
Brabec, Jiří; Bhaskaran-Neir, K.; Kowalski, K.; Pittner, Jiří; van Dam, H. J. J.
2012-01-01
Roč. 542, 23 July (2012), s. 128-133 ISSN 0009-2614 R&D Projects: GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : multireference Coupled Cluster (MRCC) methods * molecular systems * polycarbenes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.145, year: 2012
DEFF Research Database (Denmark)
Paidarová, Ivana; Sauer, Stephan P. A.
2012-01-01
We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...
Spectroscopic factors with coupled-cluster connecting ab initio nuclear structure to reactions
International Nuclear Information System (INIS)
Jensen, Oeyvind
2011-02-01
This thesis has two parts. Tools and theory are presented in the first part, and papers with specific applications to nuclear physics are collected in the second part. A synopsis of theoretical foundations and basic techniques for many body quantum physics is presented in the context of a computer implementation of Wick's theorem for the symbolic algebra system SymPy. A pedagogical introduction to the implemented Python module is presented, and non-trivial aspects of the implemented simplification algorithms are discussed. Computer aided manipulations of second quantization expressions relieves practitioners of laborious and error-prone hand calculations necessary for the derivation of programmable equations. Theoretical developments of the Coupled-Cluster method (CCM) at Singles- and-Doubles level (CCSD) for the calculation of spectroscopic factors (SF) and radial overlap functions are presented. Algebraic expressions are derived from novel diagram techniques. CCM is one of the most successful methods for accurate numerical quantum mechanical simulations of medium sized many-body systems studied within Chemistry and Nuclear Physics. The recently developed spherical formulation of CCM is presented and alternative coupling schemes of quantum mechanical angular momentum are discussed in the context of a computer implementation for Racah algebra with SymPy. A pedagogical introduction to this functionality is given and it is used to derive angular momentum coupled expressions for efficient calculation of the spectroscopic factor diagrams. The first research paper presents a calculation of spectroscopic factors with CCSD. Details of the calculation is presented and convergence properties, as well as the dependence on various model parameters are discussed. Interactions with different cut-offs are employed and the dependence of the SF on the interactions are studied. In the second paper we employ the angular momentum coupled SF expressions and the spherical formulation
Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás
2016-07-15
The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
Energy Technology Data Exchange (ETDEWEB)
Brabec, Jiri; Pittner, Jiri; van Dam, Hubertus JJ; Apra, Edoardo; Kowalski, Karol
2012-02-01
A novel algorithm for implementing general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential Ansatz [B. Jeziorski, H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981)] is introduced. The proposed algorithm utilizes processor groups to calculate the equations for the MRCC amplitudes. In the basic formulation each processor group constructs the equations related to a specific subset of references. By flexible choice of processor groups and subset of reference-specific sufficiency conditions designated to a given group one can assure optimum utilization of available computing resources. The performance of this algorithm is illustrated on the examples of the Brillouin-Wigner and Mukherjee MRCC methods with singles and doubles (BW-MRCCSD and Mk-MRCCSD). A significant improvement in scalability and in reduction of time to solution is reported with respect to recently reported parallel implementation of the BW-MRCCSD formalism [J.Brabec, H.J.J. van Dam, K. Kowalski, J. Pittner, Chem. Phys. Lett. 514, 347 (2011)].
Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations
Mok, Daniel K. W.; Dyke, John M.; Lee, Edmond P. F.
2016-12-01
The photodetachment spectrum of HHfO- was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO-, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation and zero-point energy corrections, agrees well with the experimental value of 1.70 ± 0.05 eV from a recent photodetachment study [X. Li et al., J. Chem. Phys. 136, 154306 (2012)]. For the simulation, Franck-Condon factors were computed which included allowances for anharmonicity and Duschinsky rotation. Comparisons between simulated and experimental spectra confirm the assignments of the molecular carrier and electronic states involved but suggest that the experimental vibrational structure has suffered from poor signal-to-noise ratio. An alternative assignment of the vibrational structure to that suggested in the experimental work is presented.
Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentum
International Nuclear Information System (INIS)
Duguet, T
2015-01-01
We extend coupled-cluster (CC) theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of near-degenerate finite quantum systems with an open-shell character. As such, the newly developed many-body formalism offers a wealth of potential applications and further extensions dedicated to the ab initio description of, e.g., doubly open-shell atomic nuclei and molecule dissociation. The formalism, which encompasses both single-reference CC theory and projected Hartree–Fock theory as particular cases, permits the computation of usual sets of connected diagrams while consistently incorporating static correlations through the highly non-perturbative restoration of rotational symmetry. Interestingly, the yrast spectroscopy of the system, i.e. the lowest energy associated with each angular momentum, is accessed within a single calculation. A key difficulty presently overcome relates to the necessity to handle generalized energy and norm kernels for which naturally terminating CC expansions could be eventually obtained. The present work focuses on SU(2) but can be extended to any (locally) compact Lie group and to discrete groups, such as most point groups. In particular, the formalism will be soon generalized to U(1) symmetry associated with particle number conservation. This is relevant to Bogoliubov CC theory that was recently applied to singly open-shell nuclei. (paper)
Energy Technology Data Exchange (ETDEWEB)
Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Epifanovsky, Evgeny [Q-Chem, Inc., Pleasanton, CA (United States); Williams, Samuel W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Krylov, Anna I. [Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
2016-07-26
Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.
Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions
Shamasundar, K. R.
2018-06-01
We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.
Convergence of the Light-Front Coupled-Cluster Method in Scalar Yukawa Theory
Usselman, Austin
We use Fock-state expansions and the Light-Front Coupled-Cluster (LFCC) method to study mass eigenvalue problems in quantum field theory. Specifically, we study convergence of the method in scalar Yukawa theory. In this theory, a single charged particle is surrounded by a cloud of neutral particles. The charged particle can create or annihilate neutral particles, causing the n-particle state to depend on the n + 1 and n - 1-particle state. Fock state expansion leads to an infinite set of coupled equations where truncation is required. The wave functions for the particle states are expanded in a basis of symmetric polynomials and a generalized eigenvalue problem is solved for the mass eigenvalue. The mass eigenvalue problem is solved for multiple values for the coupling strength while the number of particle states and polynomial basis order are increased. Convergence of the mass eigenvalue solutions is then obtained. Three mass ratios between the charged particle and neutral particles were studied. This includes a massive charged particle, equal masses and massive neutral particles. Relative probability between states can also be explored for more detailed understanding of the process of convergence with respect to the number of Fock sectors. The reliance on higher order particle states depended on how large the mass of the charge particle was. The higher the mass of the charged particle, the more the system depended on higher order particle states. The LFCC method solves this same mass eigenvalue problem using an exponential operator. This exponential operator can then be truncated instead to form a finite system of equations that can be solved using a built in system solver provided in most computational environments, such as MatLab and Mathematica. First approximation in the LFCC method allows for only one particle to be created by the new operator and proved to be not powerful enough to match the Fock state expansion. The second order approximation allowed one
Mück, Leonie Anna; Gauss, Jürgen
2012-03-21
We propose a generally applicable scheme for the computation of spin-orbit (SO) splittings in degenerate open-shell systems using multireference coupled-cluster (MRCC) theory. As a specific method, Mukherjee's version of MRCC (Mk-MRCC) in conjunction with an effective mean-field SO operator is adapted for this purpose. An expression for the SO splittings is derived and implemented using Mk-MRCC analytic derivative techniques. The computed SO splittings are found to be in satisfactory agreement with experimental data. Due to the symmetry properties of the SO operator, SO splittings can be considered a quality measure for the coupling between reference determinants in Jeziorski-Monkhorst based MRCC methods. We thus provide numerical insights into the coupling problem of Mk-MRCC theory. © 2012 American Institute of Physics
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.
Helmich, Benjamin; Hättig, Christof
2013-08-28
We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N(5)) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.
Theoretical characterization of the F(2)O(3) molecule by coupled-cluster methods.
Huang, Ming-Ju; Watts, John D
2010-09-23
Coupled-cluster calculations with extended basis sets that include noniterative connected triple excitations (CCSD(T)) have been used to study the FOOOF isomer of F(2)O(3). Second-order Moller-Plessett perturbation theory (MP2) and density-functional theory (B3LYP functional) calculations have also been performed for comparison. Two local minima of similar energy, namely, conformers of C(2) and C(s) symmetry have been located. Structures, harmonic vibrational frequencies, and standard enthalpies and free energies of formation have been calculated. The calculated bond lengths of F(2)O(3) are more characteristic of those in F(2)O and a "normal" peroxide than the unusual bond lengths in F(2)O(2). Both conformers have equal F-O and O-O bond lengths, contrary to a recent suggestion of an unsymmetrical structure. The harmonic vibrational frequencies can aid possible identification of gaseous F(2)O(3). The calculated Δ(f)H° and Δ(f)G° are 110 and 173 kJ mol(-1), respectively. These values are based on extrapolation of CCSD(T) results with augmented triple- and quadruple-ζ basis sets and are expected to be within chemical accuracy (i.e., 1 kcal mol(-1) or 4 kJ mol(-1)). F(2)O(3) is calculated to be stable to decomposition to either FO + FOO or F(2) + O(3), but unstable to decomposition to its elements, to F(2)O(2) + (1)/(2)O(2), and to F(2)O + O(2).
Lupinetti, Concetta; Thakkar, Ajit J
2005-01-22
Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Moller-Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental alpha for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al-Ar) are alpha/e(2)a(0) (2)E(h) (-1)=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of +/-0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al-Ar) are gamma/e(4)a(0) (4)E(h) (-3)=2.02 x 10(5), 4.31 x 10(4), 1.14 x 10(4), 6.51 x 10(3), 2.73 x 10(3), and 1.18 x 10(3) with an error estimate of +/-2%. Our recommended polarizability anisotropy values are Deltaalpha/e(2)a(0) (2)E(h) (-1)=-25.60, 8.41, -3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of +/-1%. The recommended hyperpolarizability anisotropies are Deltagamma/e(4)a(0) (4)E(h) (-3)=-3.88 x 10(5), 4.16 x 10(4), -7.00 x 10(3), and 1.65 x 10(3) for Al, Si, S, and Cl, respectively, with an error estimate of +/-4%. (c) 2005 American Institute of Physics.
A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation.
Kristensen, Kasper; Eriksen, Janus J; Matthews, Devin A; Olsen, Jeppe; Jørgensen, Poul
2016-02-14
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in orders of the Møller-Plesset fluctuation potential. We initially introduce the E-CCSD(T-n) series, in which the CCSD amplitude equations are satisfied at the expansion point, and compare it to the recently developed CCSD(T-n) series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)], in which not only the CCSD amplitude, but also the CCSD multiplier equations are satisfied at the expansion point. The computational scaling is similar for the two series, and both are term-wise size extensive with a formal convergence towards the CCSDT target energy. However, the two series are different, and the CCSD(T-n) series is found to exhibit a more rapid convergence up through the series, which we trace back to the fact that more information at the expansion point is utilized than for the E-CCSD(T-n) series. The present analysis can be generalized to any perturbation expansion representing the difference between a parent CC model and a higher-level target CC model. In general, we demonstrate that, whenever the parent parameters depend upon the perturbation operator, a perturbation expansion of the CC energy (where only parent amplitudes are used) differs from a perturbation expansion of the CC Lagrangian (where both parent amplitudes and parent multipliers are used). For the latter case, the bivariational Lagrangian formulation becomes more than a convenient mathematical tool, since it facilitates a different and faster convergent perturbation series than the simpler energy-based expansion.
Indian Academy of Sciences (India)
2017-09-27
Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...
Indian Academy of Sciences (India)
environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.
Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen
2009-10-14
An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.
Energy Technology Data Exchange (ETDEWEB)
Degroote, M. [Rice Univ., Houston, TX (United States); Henderson, T. M. [Rice Univ., Houston, TX (United States); Zhao, J. [Rice Univ., Houston, TX (United States); Dukelsky, J. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Scuseria, G. E. [Rice Univ., Houston, TX (United States)
2018-01-03
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wavefunction. In between, we interpolate using a single parameter. The e ective Hamiltonian is non-hermitian and this Polynomial Similarity Transformation Theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction stengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.
Sørensen, Lasse K; Olsen, Jeppe; Fleig, Timo
2011-06-07
A string-based coupled-cluster method of general excitation rank and with optimal scaling which accounts for special relativity within the four-component framework is presented. The method opens the way for the treatment of multi-reference problems through an active-space inspired single-reference based state-selective expansion of the model space. The evaluation of the coupled-cluster vector function is implemented by considering contractions of elementary second-quantized operators without setting up the amplitude equations explicitly. The capabilities of the new method are demonstrated in application to the electronic ground state of the bismuth monohydride molecule. In these calculations simulated multi-reference expansions with both doubles and triples excitations into the external space as well as the regular coupled-cluster hierarchy up to full quadruples excitations are compared. The importance of atomic outer core-correlation for obtaining accurate results is shown. Comparison to the non-relativistic framework is performed throughout to illustrate the additional work of the transition to the four-component relativistic framework both in implementation and application. Furthermore, an evaluation of the highest order scaling for general-order expansions is presented. © 2011 American Institute of Physics
Zhang, Yifan; Tang, Zhiqiang; Wu, Baoyuan; Ji, Qiang; Lu, Hanqing
2016-01-01
, we divide the problem into two tasks: face clustering which groups the faces depicting a certain person into a cluster, and name assignment which associates a name to each face. Each task is formulated as a structured prediction problem and modeled
Directory of Open Access Journals (Sweden)
Chenglin Wang
2017-11-01
Full Text Available Recognition and matching of litchi fruits are critical steps for litchi harvesting robots to successfully grasp litchi. However, due to the randomness of litchi growth, such as clustered growth with uncertain number of fruits and random occlusion by leaves, branches and other fruits, the recognition and matching of the fruit become a challenge. Therefore, this study firstly defined mature litchi fruit as three clustered categories. Then an approach for recognition and matching of clustered mature litchi fruit was developed based on litchi color images acquired by binocular charge-coupled device (CCD color cameras. The approach mainly included three steps: (1 calibration of binocular color cameras and litchi image acquisition; (2 segmentation of litchi fruits using four kinds of supervised classifiers, and recognition of the pre-defined categories of clustered litchi fruit using a pixel threshold method; and (3 matching the recognized clustered fruit using a geometric center-based matching method. The experimental results showed that the proposed recognition method could be robust against the influences of varying illumination and occlusion conditions, and precisely recognize clustered litchi fruit. In the tested 432 clustered litchi fruits, the highest and lowest average recognition rates were 94.17% and 92.00% under sunny back-lighting and partial occlusion, and sunny front-lighting and non-occlusion conditions, respectively. From 50 pairs of tested images, the highest and lowest matching success rates were 97.37% and 91.96% under sunny back-lighting and non-occlusion, and sunny front-lighting and partial occlusion conditions, respectively.
International Nuclear Information System (INIS)
Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia
2016-01-01
Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.
Energy Technology Data Exchange (ETDEWEB)
Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia
2016-10-20
Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.
A Coupled Hidden Markov Random Field Model for Simultaneous Face Clustering and Tracking in Videos
Wu, Baoyuan; Hu, Bao-Gang; Ji, Qiang
2016-01-01
Face clustering and face tracking are two areas of active research in automatic facial video processing. They, however, have long been studied separately, despite the inherent link between them. In this paper, we propose to perform simultaneous face
Directory of Open Access Journals (Sweden)
Bo Jarneving
2007-01-01
Full Text Available In this study a novel method of science mapping is presented which combines bibliographic coupling, as a measure of document-document similarity, with an agglomerative hierarchical cluster method. The focus in this study is on the mapping of so called ‘core documents’, a concept presented first in 1995 by Glänzel and Czerwon. The term ‘core document’ denote documents that have a central position in the research front in terms of many and strong bibliographic coupling links. The identification and mapping of core documents usually requires a large multidisciplinary research setting and in this study the 2003 volume of the Science Citation Index was applied. From this database, a sub-set of core documents reporting on the outbreak of SARS in 2002 was chosen for the demonstration of the application of this mapping method. It was demonstrated that the method, in this case, successfully identified interpretable research themes and that iterative clustering on two subsequent levels of cluster agglomeration may provide with useful and current information.
Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A.; Neese, Frank; Cavallo, Luigi
2017-01-01
In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes
Ku, Wai Lim; Girvan, Michelle; Ott, Edward
2015-12-01
In this paper, we study dynamical systems in which a large number N of identical Landau-Stuart oscillators are globally coupled via a mean-field. Previously, it has been observed that this type of system can exhibit a variety of different dynamical behaviors. These behaviors include time periodic cluster states in which each oscillator is in one of a small number of groups for which all oscillators in each group have the same state which is different from group to group, as well as a behavior in which all oscillators have different states and the macroscopic dynamics of the mean field is chaotic. We argue that this second type of behavior is "extensive" in the sense that the chaotic attractor in the full phase space of the system has a fractal dimension that scales linearly with N and that the number of positive Lyapunov exponents of the attractor also scales linearly with N. An important focus of this paper is the transition between cluster states and extensive chaos as the system is subjected to slow adiabatic parameter change. We observe discontinuous transitions between the cluster states (which correspond to low dimensional dynamics) and the extensively chaotic states. Furthermore, examining the cluster state, as the system approaches the discontinuous transition to extensive chaos, we find that the oscillator population distribution between the clusters continually evolves so that the cluster state is always marginally stable. This behavior is used to reveal the mechanism of the discontinuous transition. We also apply the Kaplan-Yorke formula to study the fractal structure of the extensively chaotic attractors.
Boogaard, N.M. van den; Kersten, F.A.M.; Goddijn, M.; Bossuyt, P.M.; Veen, F. van der; Hompes, P.G.; Hermens, R.P.M.G.; Braat, D.D.M.; Mol, B.W.; Nelen, W.L.D.M.; et al.,
2013-01-01
BACKGROUND: Prognostic models in reproductive medicine can help to identify subfertile couples who would benefit from fertility treatment. Expectant management in couples with a good chance of natural conception, i.e., tailored expectant management (TEM), prevents unnecessary treatment and is
van den Boogaard, Noortje M; Kersten, Fleur A M; Goddijn, Mariëtte; Bossuyt, Patrick M M; van der Veen, Fulco; Hompes, Peter G A; Hermens, Rosella P M G; Braat, Didi D M; Mol, Ben Willem J; Nelen, Willianne L D M; Hoek, Annemieke
2013-01-01
BACKGROUND: Prognostic models in reproductive medicine can help to identify subfertile couples who would benefit from fertility treatment. Expectant management in couples with a good chance of natural conception, i.e., tailored expectant management (TEM), prevents unnecessary treatment and is
Chimera and phase-cluster states in populations of coupled chemical oscillators
Tinsley, Mark R.; Nkomo, Simbarashe; Showalter, Kenneth
2012-09-01
Populations of coupled oscillators may exhibit two coexisting subpopulations, one with synchronized oscillations and the other with unsynchronized oscillations, even though all of the oscillators are coupled to each other in an equivalent manner. This phenomenon, discovered about ten years ago in theoretical studies, was then further characterized and named the chimera state after the Greek mythological creature made up of different animals. The highly counterintuitive coexistence of coherent and incoherent oscillations in populations of identical oscillators, each with an equivalent coupling structure, inspired great interest and a flurry of theoretical activity. Here we report on experimental studies of chimera states and their relation to other synchronization states in populations of coupled chemical oscillators. Our experiments with coupled Belousov-Zhabotinsky oscillators and corresponding simulations reveal chimera behaviour that differs significantly from the behaviour found in theoretical studies of phase-oscillator models.
DEFF Research Database (Denmark)
Enemark, Søren; Santos, Ilmar F.
2016-01-01
In this work, the nonlinear dynamic behaviour of a vertical rigid rotor interacting with a flexible foundation by means of two passive magnetic bearings is quantified and evaluated. The quantification is based on theoretical and experimental investigation of the non-uniformity (anisotropy......) of the magnetic field and the weak nonlinearity of the magnetic forces. Through mathematical modelling the nonlinear equations of motion are established for describing the shaft and bearing housing lateral dynamics coupled via the nonlinear and non-uniform magnetic forces. The equations of motion are solved...
Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen
2016-05-21
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T-n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T-n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T-n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.
Energy Technology Data Exchange (ETDEWEB)
Eriksen, Janus J., E-mail: janusje@chem.au.dk; Jørgensen, Poul [qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Matthews, Devin A. [The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Gauss, Jürgen [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, D-55128 Mainz (Germany)
2016-05-21
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T–n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T–n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T–n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.
Pavošević, Fabijan; Neese, Frank; Valeev, Edward F.
2014-08-01
We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural orbitals (PNOs). A key feature is the reformulation of the explicitly correlated terms using geminal-spanning orbitals that greatly reduce the truncation errors of the F12 contribution. For the standard S66 benchmark of weak intermolecular interactions, the cc-pVDZ-F12 PNO CCSD F12 interaction energies reproduce the complete basis set CCSD limit with mean absolute error cost compared to the conventional CCSD F12.
International Nuclear Information System (INIS)
Hammer, C.; Paffrath, M.; Boeer, R.; Finnemann, H.; Jackson, C.J.
1996-01-01
The light water reactor core simulation code PANBOX has been coupled with the transient analysis code RELAP5 for the purpose of performing plant safety analyses with a three-dimensional (3-D) neutron kinetics model. The system has been parallelized to improve the computational efficiency. The paper describes the features of this system with emphasis on performance aspects. Performance results are given for different types of parallelization, i. e. for using an automatic parallelizing compiler, using the portable PVM platform on a workstation cluster, using PVM on a shared memory multiprocessor, and for using machine dependent interfaces. (author)
Krüger, S. E.; Darradi, R.; Richter, J.; Farnell, D. J. J
2006-01-01
We present a method for the direct calculation of the spin stiffness by means of the coupled cluster method. For the spin-half Heisenberg antiferromagnet on the square, the triangular and the cubic lattices we calculate the stiffness in high orders of approximation. For the square and the cubic lattices our results are in very good agreement with the best results available in the literature. For the triangular lattice our result is more precise than any other result obtained so far by other a...
Guo, Yang; Becker, Ute; Neese, Frank
2018-03-01
Local correlation theories have been developed in two main flavors: (1) "direct" local correlation methods apply local approximation to the canonical equations and (2) fragment based methods reconstruct the correlation energy from a series of smaller calculations on subsystems. The present work serves two purposes. First, we investigate the relative efficiencies of the two approaches using the domain-based local pair natural orbital (DLPNO) approach as the "direct" method and the cluster in molecule (CIM) approach as the fragment based approach. Both approaches are applied in conjunction with second-order many-body perturbation theory (MP2) as well as coupled-cluster theory with single-, double- and perturbative triple excitations [CCSD(T)]. Second, we have investigated the possible merits of combining the two approaches by performing CIM calculations with DLPNO methods serving as the method of choice for performing the subsystem calculations. Our cluster-in-molecule approach is closely related to but slightly deviates from approaches in the literature since we have avoided real space cutoffs. Moreover, the neglected distant pair correlations in the previous CIM approach are considered approximately. Six very large molecules (503-2380 atoms) were studied. At both MP2 and CCSD(T) levels of theory, the CIM and DLPNO methods show similar efficiency. However, DLPNO methods are more accurate for 3-dimensional systems. While we have found only little incentive for the combination of CIM with DLPNO-MP2, the situation is different for CIM-DLPNO-CCSD(T). This combination is attractive because (1) the better parallelization opportunities offered by CIM; (2) the methodology is less memory intensive than the genuine DLPNO-CCSD(T) method and, hence, allows for large calculations on more modest hardware; and (3) the methodology is applicable and efficient in the frequently met cases, where the largest subsystem calculation is too large for the canonical CCSD(T) method.
Efficient coupling of high intensity short laser pulses into snow clusters
Palchan, T.; Pecker, S.; Henis, Z.; Eisenmann, S.; Zigler, A.
2007-01-01
Measurements of energy absorption of high intensity laser pulses in snow clusters are reported. Targets consisting of sapphire coated with snow nanoparticles were found to absorb more than 95% of the incident light compared to 50% absorption in flat sapphire targets.
Czech Academy of Sciences Publication Activity Database
Banik, Subrata; Ravichandran, Lalitha; Brabec, J.; Hubač, I.; Kowalski, K.; Pittner, Jiří
2015-01-01
Roč. 142, č. 11 (2015), s. 114106 ISSN 0021-9606 R&D Projects: GA MŠk LH13117; GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : QUADRUPLY EXCITED CLUSTERS * QUASI-DEGENERATE STATES * DOUBLE-EXCITATION MODEL Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2015
Linear dynamic coupling in geared rotor systems
David, J. W.; Mitchell, L. D.
1986-01-01
The effects of high frequency oscillations caused by the gear mesh, on components of a geared system that can be modeled as rigid discs are analyzed using linear dynamic coupling terms. The coupled, nonlinear equations of motion for a disc attached to a rotating shaft are presented. The results of a trial problem analysis show that the inclusion of the linear dynamic coupling terms can produce significant changes in the predicted response of geared rotor systems, and that the produced sideband responses are greater than the unbalanced response. The method is useful in designing gear drives for heavy-lift helicopters, industrial speed reducers, naval propulsion systems, and heavy off-road equipment.
Energy Technology Data Exchange (ETDEWEB)
Minati, Ludovico, E-mail: lminati@ieee.org, E-mail: ludovico.minati@unitn.it [MR-Lab, Center for Mind/Brain Science, University of Trento, Italy and Scientific Department, Fondazione IRCCS Istituto Neurologico Carlo Besta, Milan (Italy)
2014-12-01
In this paper, experimental evidence of multiple synchronization phenomena in a large (n = 30) ring of chaotic oscillators is presented. Each node consists of an elementary circuit, generating spikes of irregular amplitude and comprising one bipolar junction transistor, one capacitor, two inductors, and one biasing resistor. The nodes are mutually coupled to their neighbours via additional variable resistors. As coupling resistance is decreased, phase synchronization followed by complete synchronization is observed, and onset of synchronization is associated with partial synchronization, i.e., emergence of communities (clusters). While component tolerances affect community structure, the general synchronization properties are maintained across three prototypes and in numerical simulations. The clusters are destroyed by adding long distance connections with distant notes, but are otherwise relatively stable with respect to structural connectivity changes. The study provides evidence that several fundamental synchronization phenomena can be reliably observed in a network of elementary single-transistor oscillators, demonstrating their generative potential and opening way to potential applications of this undemanding setup in experimental modelling of the relationship between network structure, synchronization, and dynamical properties.
International Nuclear Information System (INIS)
Minati, Ludovico
2014-01-01
In this paper, experimental evidence of multiple synchronization phenomena in a large (n = 30) ring of chaotic oscillators is presented. Each node consists of an elementary circuit, generating spikes of irregular amplitude and comprising one bipolar junction transistor, one capacitor, two inductors, and one biasing resistor. The nodes are mutually coupled to their neighbours via additional variable resistors. As coupling resistance is decreased, phase synchronization followed by complete synchronization is observed, and onset of synchronization is associated with partial synchronization, i.e., emergence of communities (clusters). While component tolerances affect community structure, the general synchronization properties are maintained across three prototypes and in numerical simulations. The clusters are destroyed by adding long distance connections with distant notes, but are otherwise relatively stable with respect to structural connectivity changes. The study provides evidence that several fundamental synchronization phenomena can be reliably observed in a network of elementary single-transistor oscillators, demonstrating their generative potential and opening way to potential applications of this undemanding setup in experimental modelling of the relationship between network structure, synchronization, and dynamical properties
Sørensen, L. K.; Fleig, T.; Olsen, J.
2009-08-01
Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.
International Nuclear Information System (INIS)
Soerensen, L K; Fleig, T; Olsen, J
2009-01-01
Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.
Granato, Gian Luigi; Ragone-Figueroa, Cinthia; Domínguez-Tenreiro, Rosa; Obreja, Aura; Borgani, Stefano; De Lucia, Gabriella; Murante, Giuseppe
2015-06-01
We compute and study the infrared and sub-mm properties of high-redshift (z ≳ 1) simulated clusters and protoclusters. The results of a large set of hydrodynamical zoom-in simulations including active galactic nuclei (AGN) feedback, have been treated with the recently developed radiative transfer code GRASIL-3D, which accounts for the effect of dust reprocessing in an arbitrary geometry. Here, we have slightly generalized the code to adapt it to the present purpose. Then we have post-processed boxes of physical size 2 Mpc encompassing each of the 24 most massive clusters identified at z = 0, at several redshifts between 0.5 and 3, producing IR and sub-mm mock images of these regions and spectral energy distributions (SEDs) of the radiation coming out from them. While this field is in its infancy from the observational point of view, rapid development is expected in the near future thanks to observations performed in the far-IR and sub-mm bands. Notably, we find that in this spectral regime our prediction are little affected by the assumption required by this post-processing, and the emission is mostly powered by star formation (SF) rather than accretion on to super massive black hole (SMBH). The comparison with the little observational information currently available, highlights that the simulated cluster regions never attain the impressive star formation rates suggested by these observations. This problem becomes more intriguing taking into account that the brightest cluster galaxies (BCGs) in the same simulations turn out to be too massive. It seems that the interplay between the feedback schemes and the star formation model should be revised, possibly incorporating a positive feedback mode.
Invariant quantum mechanical equations of motion
Energy Technology Data Exchange (ETDEWEB)
Wigner, E. P. [Princeton University, Princeton, NJ (United States)
1963-01-15
One of the last few years’ most important developments in theoretical physics is the recognition that it is useful to extend to complex numbers the definition domain of intrinsically real variables, such as energy or angular momentum. This leads one to review many subjects which were considered to be closed. It should not have surprised me, therefore, when Dr. Salam asked me to report, at this seminar, on equations for elementary particles which are not believed to exist in nature, such as particles with imaginary mass. Even though the equations which describe such particles will play no role in the theory as long as the variables such as energy or angular momentum have physically meaningful values, that is, as long as they are real, they may play a significant role when the definition domain of these variables is extended.
Equations of motion in linearised gravity
International Nuclear Information System (INIS)
Hogan, P.A.; Imaeda, M.
1979-01-01
A straightforward approach to studying the motion of the sources of some Robinson-Trautman gravitational fields in linearised gravity is described. It involves expanding the Robinson-Trautman line-element about Minkowskian space-time in powers of a small parameter (the 'mass' of the source). The linearised field equations are solved in vacuo by first specifying the source world-line in the background Minkowskian space-time. Functions of integration are determined by the requirement that terms be excluded from the field (Riemann tensor) of the particle which are singular along null-rays emanating into the future from events on the source world-line in the background space-time. As an example the world-line is taken to be the history of a uniformly accelerated particle. It is shown that the present solution agrees with the exact solution of Levi-Civta to this problem, in the linear approximation. (author)
Inter-cluster coupling effects in high-spin molecular magnets
International Nuclear Information System (INIS)
Affronte, M.; Lasjaunias, J.C.; Wernsdorfer, W.; Sessoli, R.; Gatteschi, D.; Heath, S.L.; Fort, A.; Rettori, A.
2004-01-01
We report evidences of antiferromagnetic (AF) transition in Fe 19 metheidi, a new molecular nanomagnet with a total spin S=((33)/(2)), among the highest known so far. The temperature (T) dependence of specific heat (C) shows a λ-anomaly at 1.19 K and at the same temperature an anomaly is also observed in the low field (B<0.12 T) magnetization M-vs.-T curves. Since the dipolar interaction between clusters is estimated to be ∼190 mK, the origin of the AF transition is probably due to superexchange
Inter-cluster coupling effects in high-spin molecular magnets
Energy Technology Data Exchange (ETDEWEB)
Affronte, M.; Lasjaunias, J.C.; Wernsdorfer, W.; Sessoli, R.; Gatteschi, D.; Heath, S.L.; Fort, A. E-mail: fort@fi.infn.it; Rettori, A
2004-05-01
We report evidences of antiferromagnetic (AF) transition in Fe{sub 19}metheidi, a new molecular nanomagnet with a total spin S=((33)/(2)), among the highest known so far. The temperature (T) dependence of specific heat (C) shows a {lambda}-anomaly at 1.19 K and at the same temperature an anomaly is also observed in the low field (B<0.12 T) magnetization M-vs.-T curves. Since the dipolar interaction between clusters is estimated to be {approx}190 mK, the origin of the AF transition is probably due to superexchange.
Energy Technology Data Exchange (ETDEWEB)
Verma, Prakash; Morales, Jorge A., E-mail: jorge.morales@ttu.edu [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Perera, Ajith [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Department of Chemistry, Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)
2013-11-07
Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. In this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate
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Bhaskaran-Nair, Kiran; Brabec, Jiri; Apra, Edoardo; van Dam, Hubertus JJ; Pittner, Jiri; Kowalski, Karol
2012-09-07
In this paper we discuss the performance of the non-iterative State-Specific Mul- tireference Coupled Cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with the exact full configuration interaction results (FCI) for small systems (H2O, N2, and Be3). For larger systems (naphthyne isomers and -carotene), the non-iterative BW-MRCCSD(T) and Mk-MRCCSD(T) methods are compared against the results obtained with the single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of pro- cessor groups.
International Nuclear Information System (INIS)
Lerner, A.M.
1986-01-01
The first step towards evaluation of the neutron flux throughout a fuel cluster usually consists of obtaining the multigroup flux distribution in the average pin cell and in the circular outside system of shroud and bulk moderator. Here, an application of the so-called heterogeneous response method (HRM) is described to find this multigroup flux. The rather complex geometry is reduced to a microsystem, the average pin cell, and the outside or macrosystem of shroud and bulk moderator. In each of these systems, collision probabilities are used to obtain their response fluxes caused by sources and in-currents. The two systems are then coupled by cosine currents across that fraction of the average pin-cell boundary, called 'window', that represents the average common boundary between pin cells and the outside system. (author)
DEFF Research Database (Denmark)
Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko
2010-01-01
Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...
Energy Technology Data Exchange (ETDEWEB)
Beaujean, Pierre; Champagne, Benoît, E-mail: benoit.champagne@unamur.be [Laboratoire de Chimie Théorique, Unité de Chimie Physique Théorique et Structurale, University of Namur, Rue de Bruxelles 61, B-5000 Namur (Belgium)
2016-07-28
The static and dynamic first (β{sub ‖}) and second (γ{sub ‖}) hyperpolarizabilities of water, methanol, and dimethyl ether have been evaluated within the response function approach using a hierarchy of coupled cluster levels of approximation and doubly augmented correlation consistent atomic basis sets. For the three compounds, the electronic β{sub ‖} and γ{sub ‖} values calculated at the CCSD and CC3 levels are in good agreement with gas phase electric field-induced second harmonic generation (EFISHG) measurements. In addition, for dimethyl ether, the frequency dispersion of both properties follows closely recent experimental values [V. W. Couling and D. P. Shelton, J. Chem. Phys. 143, 224307 (2015)] demonstrating the reliability of these methods and levels of approximation. This also suggests that the vibrational contributions to the EFISHG responses of these molecules are small.
A valence-universal coupled-cluster single- and double-excitations method for atoms: Pt. 3
International Nuclear Information System (INIS)
Jankowski, K.; Malinowski, P.
1994-01-01
To better understand the problems met when solving the equations of VU-CC approaches in the presence of intruder states, we are concerned with the following aspects of the solvability problem for sets of non-linear equations: the existence and properties of multiple solutions and the attainability of these solutions by means of various numerical methods. Our study is concentrated on the equations obtained for Be within the framework of the recently formulated atomically oriented form of the valence-universal coupled-cluster theory accounting for one- and two-electron excitations (VU-CCSD/R) and based on the complete model space (2s 2 , 2p 2 ). Six pairs of multiple solutions representing four 1 S states are found and discussed. Three of these solutions provide amplitudes describing the 2p 2 1 S state for which the intruder state problem has been considered as extremely serious. Several known numerical methods have been applied to solve the same set of non-linear equations for the two-valence cluster amplitudes. It is shown that these methods perform quite differently in the presence of intruder states, which seems to indicate that the intruder state problem for VU-CC methods is partly caused by the commonly used methods of solving the non-linear equations. (author)
van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A
2011-01-11
In the past couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher-order computational chemistry methods, previously considered intractable. As the system sizes continue to increase, the computational chemistry domain continues to escalate this trend using parallel computing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced Mean Time Between Failures (MTBF), currently on the order of days and projected to be on the order of hours for upcoming extreme scale systems. While traditional disk-based check pointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and implementing an efficient fault tolerant version of the Coupled Cluster (CC) method with NWChem, using in-memory data redundancy. We present the challenges associated with our design, including an efficient data storage model, maintenance of at least one consistent data copy, and the recovery process. Our performance evaluation without faults shows that the current design exhibits a small overhead. In the presence of a simulated fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.
International Nuclear Information System (INIS)
Malrieu, Jean-Paul
2012-01-01
Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.
Malrieu, Jean-Paul
2012-06-01
Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.
Covariant quantization of Lagrangians with quadratic dependent fields and derivative couplings
International Nuclear Information System (INIS)
Lam, C.S.; Wang, K.
1977-01-01
A covariant path-integral formula is derived for Lagrangians with quadratic dependent fields and derivative couplings. It differs from the naive one by a factor which can be viewed graphically as due to the coupling with ghost fields. These path integrals can be shown to be unitary and to satisfy equations of motion if and only if this extra factor is present. Applications of this formula to gauge and other field theories are discussed
Faure, Guilhem; Callebaut, Isabelle
2013-07-15
Describing domain architecture is a critical step in the functional characterization of proteins. However, some orphan domains do not match any profile stored in dedicated domain databases and are thereby difficult to analyze. We present here an original novel approach, called TREMOLO-HCA, for the analysis of orphan domain sequences and inspired from our experience in the use of Hydrophobic Cluster Analysis (HCA). Hidden relationships between protein sequences can be more easily identified from the PSI-BLAST results, using information on domain architecture, HCA plots and the conservation degree of amino acids that may participate in the protein core. This can lead to reveal remote relationships with known families of domains, as illustrated here with the identification of a hidden Tudor tandem in the human BAHCC1 protein and a hidden ET domain in the Saccharomyces cerevisiae Taf14p and human AF9 proteins. The results obtained in such a way are consistent with those provided by HHPRED, based on pairwise comparisons of HHMs. Our approach can, however, be applied even in absence of domain profiles or known 3D structures for the identification of novel families of domains. It can also be used in a reverse way for refining domain profiles, by starting from known protein domain families and identifying highly divergent members, hitherto considered as orphan. We provide a possible integration of this approach in an open TREMOLO-HCA package, which is fully implemented in python v2.7 and is available on request. Instructions are available at http://www.impmc.upmc.fr/∼callebau/tremolohca.html. isabelle.callebaut@impmc.upmc.fr Supplementary Data are available at Bioinformatics online.
Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick
2013-03-28
Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this
Stošić, Dušan; Auroux, Aline
Basic principles of calorimetry coupled with other techniques are introduced. These methods are used in heterogeneous catalysis for characterization of acidic, basic and red-ox properties of solid catalysts. Estimation of these features is achieved by monitoring the interaction of various probe molecules with the surface of such materials. Overview of gas phase, as well as liquid phase techniques is given. Special attention is devoted to coupled calorimetry-volumetry method. Furthermore, the influence of different experimental parameters on the results of these techniques is discussed, since it is known that they can significantly influence the evaluation of catalytic properties of investigated materials.
Energy Technology Data Exchange (ETDEWEB)
Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)
2015-09-21
Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.
Mukherjee, Debashis; Sahoo, B. K.; Nataraj, H. S.; Das, B. P.
2009-01-01
A relativistic many-body theory for the electric dipole moment (EDM) of paramagnetic atoms arising from the electric dipole moment of the electron is presented and implemented. The relativistic coupled-cluster method with single and double excitations (RCCSD) using the Dirac-Coulomb Hamiltonian and
Hubert, Mickaël; Olsen, Jeppe; Loras, Jessica; Fleig, Timo
2013-11-21
We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.
International Nuclear Information System (INIS)
Borschevsky, A.; Eliav, E.; Kaldor, U.; Vilkas, M.J.; Ishikawa, Y.
2007-01-01
Complete text of publication follows: Measurements of the spectroscopic properties of the superheavy elements present a serious challenge to the experimentalist. Their short lifetimes and the low quantities of their production necessitate reliable prediction of transition energies to avoid the need for broad wavelength scans and to assist in identifying the lines. Thus, reliable high-accuracy calculations are necessary prior and parallel to experimental research. Nobelium and Lawrencium are at present the two most likely candidates for spectroscopic measurements, with the first experiments planned at GSI, Darmstadt. The intermediate Hamiltonian (IH) coupled cluster method is applied to the ionization potentials, electron affinities, and excitation energies of atomic nobelium and lawrencium. Large basis sets are used (37s31p26d21f16g11h6i). All levels of a particular atom are obtained simultaneously by diagonalizing the IH matrix. The matrix elements correspond to all excitations from correlated occupied orbitals to virtual orbitals in a large P space, and are 'dressed' by folding in excitations to higher virtual orbitals (Q space) at the coupled cluster singles-and-doubles level. Lamb-shift corrections are included. The same approach was applied to the lighter homologues of Lr and No, lutetium and ytterbium, for which many transition energies are experimentally known, in order to assess the accuracy of the calculation. The average absolute error of 20 excitation energies of Lu is 423 cm -1 , and the error limits for Lr are therefore put at 700 cm -1 . Predicted Lr excitations with large transition moments in the prime range for the planned experiment, 20,000-30,000 cm -1 , are 7p → 8s at 20,100 cm -1 and 7p →p 7d at 28,100 cm -1 . In case of Yb, the calculated ionization potential was within 20 cm -1 of the experiment, and the average error of the 20 lowest calculated excitations was about 300 cm -1 . Hence, the error limits of nobelium are set to 800 cm -1
Energy Technology Data Exchange (ETDEWEB)
Varghese, Jithin J.; Mushrif, Samir H., E-mail: shmushrif@ntu.edu.sg [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)
2015-05-14
Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.
International Nuclear Information System (INIS)
Varghese, Jithin J.; Mushrif, Samir H.
2015-01-01
Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu n where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH 3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH x (x = 1–3) species and recombination of H with CH x have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters
Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh
2018-01-01
A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.
Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.
2018-02-01
Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.
International Nuclear Information System (INIS)
Das, Madhulita; Chaudhuri, Rajat K; Chattopadhyay, Sudip; Sinha Mahapatra, Uttam
2011-01-01
In view of its importance in high precision spectroscopy, the valence universal multireference coupled cluster (VU-MRCC) method with four-component relativistic spinors has been applied to compute ionization potential (IP) and excitation energies (EEs) of the indium atom (In I). The effect of electron correlations on the ground and excited state properties is investigated using different levels of CC approximations and basis sets. This study reveals that for a given basis, the linearized VU-MRCC method tends to underestimate the IP, EEs and other one-electron properties such as magnetic hyperfine constant (A) compared to the full blown VU-MRCC method. Our computed results have been compared with available theoretical and experimental data. The IP, EEs, A and oscillator strengths (f) determined at the VU-MRCC level are in excellent agreement with the experimental results. The properties reported here further demonstrate that a basis set with at least h-type of orbitals is ubiquitous to achieve converged results.
An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method
International Nuclear Information System (INIS)
Chen, Jun; Sun, Zhigang; Zhang, Dong H.
2015-01-01
A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface
Caricato, Marco
2018-04-01
We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.
International Nuclear Information System (INIS)
Bozkaya, Uğur; Sherrill, C. David
2016-01-01
An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C 10 H 22 ), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.
Madsen, Niels Kristian; Godtliebsen, Ian H.; Losilla, Sergio A.; Christiansen, Ove
2018-01-01
A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations. In this work, we discuss the general algorithm for evaluating VCC error vectors in CP format including the rank-reduction methods used during the summation of the many terms in the VCC amplitude equations. Benchmark calculations for studying the computational scaling and memory usage of the CP-VCC algorithm are performed on a set of molecules including thiadiazole and an array of polycyclic aromatic hydrocarbons. The results show that the reduced scaling and memory requirements of the CP-VCC algorithm allows for performing high-order VCC calculations on systems with up to 66 vibrational modes (anthracene), which indeed are not possible using the conventional VCC method. This paves the way for obtaining highly accurate vibrational spectra and properties of larger molecules.
International Nuclear Information System (INIS)
Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.; Yale Univ., New Haven, CT; California Univ., Santa Barbara; Cambridge Univ., England; Sussex Univ., Brighton, England)
1985-01-01
The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references
Energy Technology Data Exchange (ETDEWEB)
Peng, Bo [William R. Wiley Environmental; Kowalski, Karol [William R. Wiley Environmental
2017-08-11
The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this paper, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of atomic basis set N_b ranging from ~ 100 up to ~ 2, 000, the observed numerical scaling of our implementation shows O(N_b^{2.5~3}) versus O(N_b^{3~4}) of single CD in most of other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic-orbital (AO) two-electron integral tensor from O(N_b^4) to O(N_b^2 log_{10}(N_b)) with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled- cluster formalism employing single and double excitations (CCSD) on several bench- mark systems including the C_{60} molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10^{-4} to 10^{-3} to give acceptable compromise between efficiency and accuracy.
Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen
2016-05-21
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of the recently proposed CCSDT(Q-n) quadruples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the prominent CCSDT(Q) and ΛCCSDT(Q) models. From a comparison of the models in terms of their recovery of total CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find that the performance of the CCSDT(Q-n) models is independent of the reference used (unrestricted or restricted (open-shell) Hartree-Fock), in contrast to the CCSDT(Q) and ΛCCSDT(Q) models, for which the accuracy is strongly dependent on the spin of the molecular ground state. By further comparing the ability of the models to recover relative CCSDTQ total atomization energies, the discrepancy between them is found to be even more pronounced, stressing how a balanced description of both closed- and open-shell species-as found in the CCSDT(Q-n) models-is indeed of paramount importance if any perturbative CC model is to be of chemical relevance for high-accuracy applications. In particular, the third-order CCSDT(Q-3) model is found to offer an encouraging alternative to the existing choices of quadruples models used in modern computational thermochemistry, since the model is still only of moderate cost, albeit markedly more costly than, e.g., the CCSDT(Q) and ΛCCSDT(Q) models.
International Nuclear Information System (INIS)
Farnell, D J J; Zinke, R; Richter, J; Schulenburg, J
2009-01-01
We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic fields. Approximate methods are difficult to apply to the triangular-lattice antiferromagnet because of frustration, and so, for example, the quantum Monte Carlo (QMC) method suffers from the 'sign problem'. Results for this model in the presence of magnetic field are rarer than those for the square-lattice system. Here we determine and solve the basic CCM equations by using the localized approximation scheme commonly referred to as the 'LSUBm' approximation scheme and we carry out high-order calculations by using intensive computational methods. We calculate the ground-state energy, the uniform susceptibility, the total (lattice) magnetization and the local (sublattice) magnetizations as a function of the magnetic field strength. Our results for the lattice magnetization of the square-lattice case compare well to the results from QMC approaches for all values of the applied external magnetic field. We find a value for the magnetic susceptibility of χ = 0.070 for the square-lattice antiferromagnet, which is also in agreement with the results from other approximate methods (e.g., χ = 0.0669 obtained via the QMC approach). Our estimate for the range of the extent of the (M/M s =) 1/3 magnetization plateau for the triangular-lattice antiferromagnet is 1.37 SWT = 0.0794. Higher-order calculations are thus suggested for both SWT and CCM LSUBm calculations in order to determine the value of χ for the triangular lattice conclusively.
Müller, Thomas
2009-11-12
The accurate prediction of the potential energy function of the X1Sigmag+ state of Cr2 is a remarkable challenge; large differential electron correlation effects, significant scalar relativistic contributions, the need for large flexible basis sets containing g functions, the importance of semicore valence electron correlation, and its multireference nature pose considerable obstacles. So far, the only reasonable successful approaches were based on multireference perturbation theory (MRPT). Recently, there was some controversy in the literature about the role of error compensation and systematic defects of various MRPT implementations that cannot be easily overcome. A detailed basis set study of the potential energy function is presented, adopting a variational method. The method of choice for this electron-rich target with up to 28 correlated electrons is fully uncontracted multireference-averaged quadratic coupled cluster (MR-AQCC), which shares the flexibility of the multireference configuration interaction (MRCI) approach and is, in addition, approximately size-extensive (0.02 eV in error as compared to the MRCI value of 1.37 eV for two noninteracting chromium atoms). The best estimate for De arrives at 1.48 eV and agrees well with the experimental data of 1.47 +/- 0.056 eV. At the estimated CBS limit, the equilibrium bond distance (1.685 A) and vibrational frequency (459 cm-1) are in agreement with experiment (1.679 A, 481 cm-1). Large basis sets and reference configuration spaces invariably result in huge wave function expansions (here, up to 2.8 billion configuration state functions), and efficient parallel implementations of the method are crucial. Hence, relevant details on implementation and general performance of the parallel program code are discussed as well.
We propose to investigate, with MINIBALL coupled to T-REX, the one-valence-proton $^{133}$Sb nucleus by the cluster transfer reaction of $^{132}$Sn on $^{7}$Li. The excited $^{133}$Sb will be populated by transfer of a triton into $^{132}$Sn, followed by the emission of an $\\alpha$-particle (detected in T-REX) and 2 neutrons. The aim of the experiment is to locate states arising from the coupling of the valence proton of $^{133}$Sb to the collective low-lying phonon excitations of $^{132}$Sn (in particular the 3$^−$). According to calculations in the weak-coupling approach, these states lie in the 4$\\, - \\,$5 MeV excitation energy region and in the spin interval 1/2$\\, - \\,$ 19/2, i.e., in the region populated by the cluster transfer reaction. The results will be used to perform advanced tests of different types of nuclear interactions, usually employed in the description of particle-phonon coupled excitations. States arising from couplings of the proton with simpler core excitations, involving few nucleons...
Czech Academy of Sciences Publication Activity Database
Pittner, Jiří; Šmydke, Jan; Čársky, Petr; Hubač, I.
2001-01-01
Roč. 547, - (2001), s. 239-244 ISSN 0166-1280 R&D Projects: GA MŠk OC D9.10; GA ČR GA203/99/D009 Institutional research plan: CEZ:AV0Z4040901 Keywords : potential curve * spectroscopic constants of F2 * multireference coupled clusters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.919, year: 2001
Sahoo, B K; Das, B P
2018-05-18
Recent relativistic coupled-cluster (RCC) calculations of electric dipole moments (EDMs) of diamagnetic atoms due to parity and time-reversal violating (P,T-odd) interactions, which are essential ingredients for probing new physics beyond the standard model of particle interactions, differ substantially from the previous theoretical results. It is therefore necessary to perform an independent test of the validity of these results. In view of this, the normal coupled-cluster method has been extended to the relativistic regime [relativistic normal coupled-cluster (RNCC) method] to calculate the EDMs of atoms by simultaneously incorporating the electrostatic and P,T-odd interactions in order to overcome the shortcomings of the ordinary RCC method. This new relativistic method has been applied to ^{199}Hg, which currently has a lower EDM limit than that of any other system. The results of our RNCC and self-consistent RCC calculations of the EDM of this atom are found to be close. The discrepancies between these two results on the one hand and those of previous calculations on the other are elucidated. Furthermore, the electric dipole polarizability of this atom, which has computational similarities with the EDM, is evaluated and it is in very good agreement with its measured value.
Sahoo, B. K.; Das, B. P.
2018-05-01
Recent relativistic coupled-cluster (RCC) calculations of electric dipole moments (EDMs) of diamagnetic atoms due to parity and time-reversal violating (P ,T -odd) interactions, which are essential ingredients for probing new physics beyond the standard model of particle interactions, differ substantially from the previous theoretical results. It is therefore necessary to perform an independent test of the validity of these results. In view of this, the normal coupled-cluster method has been extended to the relativistic regime [relativistic normal coupled-cluster (RNCC) method] to calculate the EDMs of atoms by simultaneously incorporating the electrostatic and P ,T -odd interactions in order to overcome the shortcomings of the ordinary RCC method. This new relativistic method has been applied to 199Hg, which currently has a lower EDM limit than that of any other system. The results of our RNCC and self-consistent RCC calculations of the EDM of this atom are found to be close. The discrepancies between these two results on the one hand and those of previous calculations on the other are elucidated. Furthermore, the electric dipole polarizability of this atom, which has computational similarities with the EDM, is evaluated and it is in very good agreement with its measured value.
Fisher, Jane; Rowe, Heather; Wynter, Karen; Tran, Thach; Lorgelly, Paula; Amir, Lisa H; Proimos, Jenny; Ranasinha, Sanjeeva; Hiscock, Harriet; Bayer, Jordana; Cann, Warren
2016-03-07
Interventions to prevent postpartum common mental disorders (PCMD) among unselected populations of women have had limited success. The aim was to determine whether What Were We Thinking (WWWT) a gender-informed, psychoeducational programme for couples and babies can prevent PCMD among primiparous women 6 months postpartum. Cluster-randomised controlled trial. 48 Maternal and Child Health Centres (MCHCs) from 6 Local Government Areas in Melbourne, Australia were allocated randomly to usual care (24) or usual care plus WWWT (24). English-speaking primiparous women receiving primary care at trial MCHCs were recruited to the intervention (204) and control (196) conditions. Of these, 187 (91.7%) and 177 (90.3%) provided complete data. WWWT is a manualised programme comprising primary care from a trained nurse, print materials and a face-to-face seminar. Data sources were standardised and study-specific measures collected in blinded computer-assisted telephone interviews at 6 and 26 weeks postpartum. The primary outcome was PCMD assessed by Composite International Diagnostic Interviews and Patient Health Questionnaire (PHQ) Depression and Generalised Anxiety Disorder modules. In intention-to-treat analyses the adjusted OR (AOR) of PCMD in the intervention compared to the usual care group was 0.78 (95% CI 0.38 to 1.63, ns), but mild to moderate anxiety symptoms (AOR 0.58, 95% CI 0.35 to 0.97) and poor self-rated health (AOR 0.46, 95% CI 0.22 to 0.97) were significantly lower. In a per protocol analysis, comparing the full (three component) intervention and usual care groups, the AOR of PCMD was 0.36, (95% CI 0.14 to 0.95). The WWWT seminar was appraised as salient, comprehensible and useful by >85% participants. No harms were detected. WWWT is readily integrated into primary care, enables inclusion of fathers and addresses modifiable risks for PCMD directly. The full intervention appears a promising programme for preventing PCMD, optimising family functioning, and as the
Directory of Open Access Journals (Sweden)
Hilary Graham
2016-12-01
Full Text Available Research on multiple health behaviours is increasing but little is known about parental behaviours and how they covary. Our study investigates cigarette smoking, alcohol intake, fruit and vegetable (F&V consumption and physical activity among mothers and co-resident partners in England. Using the UK Household Longitudinal Study, we examined (i clustering of health behaviours using observed-expected ratios and latent class analysis (ii socio-demographic correlates of the derived latent classes and (iii intra-couple concordance of individual health behaviours and their latent classes. We identified five latent classes for mothers and partners: Never smoked drinkers (28% of mothers; 29% of partners, Abstainers (25%; 17%, Drinkers and ex-smokers (19%; 26%, Unhealthy low frequency drinkers (18%; 16% and Unhealthiest behaviour group (11%; 12%. These had distinctive social profiles. Never smoked drinkers were more likely than those in other groups to be white and socially advantaged: married, older, and with higher educational qualifications and incomes. Abstainers were non-smokers who never or occasionally drank, and were disproportionately drawn from ethnic minority groups and middle/lower income families. Drinkers and ex-smokers were the most physically active group and were more likely to be socially advantaged. Unhealthy low frequency drinkers were more likely to be disadvantaged and have a limiting long-standing illness. The Unhealthiest behaviour group had the highest proportion of smokers, heavy smokers and binge drinkers and the lowest F&V intake and physical activity levels. They were largely white and socially disadvantaged: younger, non-married and with lower educational levels. Mothers and their partners typically shared the same risk behaviours, and 44 per cent of partners and mothers belonged to the same latent class. Our findings point to the potential for a broadening of research and policy perspectives, from separate behaviours to
Tetsassi Feugmo, Conrard Giresse; Liégeois, Vincent; Champagne, Benoît
2017-11-15
The first vibrational sum frequency generation (SFG) spectra based on molecular properties calculated at the coupled cluster singles and doubles (CCSD) level of approximation have been simulated for interfacial model alkyl chains, providing benchmark data for comparisons with approximate methods, including density functional theory (DFT). The approach proceeds in three steps. In the first two steps, the molecular spectral properties are determined: the vibrational normal modes and frequencies and then the derivatives of the dipole moment and of the polarizability with respect to the normal coordinates. These derivatives are evaluated with a numerical differentiation approach, of which the accuracy was monitored using Romberg's procedure. Then, in the last step, a three-layer model is employed to evaluate the macroscopic second-order nonlinear optical responses and thereby the simulated SFG spectra of the alkyl interface. Results emphasize the following facts: (i) the dipole and polarizability derivatives calculated at the DFT level with the B3LYP exchange-correlation functional can differ, with respect to CCSD, by as much as ±10 to 20% and ±20 to 50% for the CH 3 and CH 2 vibrations, respectively; (ii) these differences are enhanced when considering the SFG intensities as well as their variations as a function of the experimental configuration (ppp versus ssp) and as a function of the tilt and rotation angles, defining the orientation of the alkyl chain at the interface; (iii) these differences originate from both the vibrational normal coordinates and the Cartesian derivatives of the dipole moment and polarizability; (iv) freezing the successive fragments of the alkyl chain strongly modifies the SFG spectrum and enables highlighting the delocalization effects between the terminal CH 3 group and its neighboring CH 2 units; and finally (v) going from the free chain to the free methyl model, and further to C 3v constraints on leads to large variations of two ratios
Directory of Open Access Journals (Sweden)
Driss Sarsri
2014-05-01
Full Text Available In this paper, we propose a method to calculate the first two moments (mean and variance of the structural dynamics response of a structure with uncertain variables and subjected to random excitation. For this, Newmark method is used to transform the equation of motion of the structure into a quasistatic equilibrium equation in the time domain. The Neumann development method was coupled with Monte Carlo simulations to calculate the statistical values of the random response. The use of modal synthesis methods can reduce the dimensions of the model before integration of the equation of motion. Numerical applications have been developed to highlight effectiveness of the method developed to analyze the stochastic response of large structures.
Coupling and reduction of the HAWC equations
DEFF Research Database (Denmark)
Nim, E.
2001-01-01
This report contains a description of a general method for coupling and reduction of the so-called HAWC equations, which constitute the basis equations of motion of the aeroelastic model HAWC used widely by research institutes and industrial companies formore than the ten years. The principal aim....... In addition, the method enables the reduction of the number of degrees of freedom of the structure in order to increase the calculation efficiency and improve thecondition of the system.......This report contains a description of a general method for coupling and reduction of the so-called HAWC equations, which constitute the basis equations of motion of the aeroelastic model HAWC used widely by research institutes and industrial companies formore than the ten years. The principal aim...... of the work has been to enable the modelling wind turbines with large displacements of the blades in order to predict phenomena caused by geometric non-linear effects. However, the method can also be applied tomodel the nacelle/shaft structure of a turbine more detailed than the present HAWC model...
Directory of Open Access Journals (Sweden)
Anita Raj
Full Text Available Despite ongoing recommendations to increase male engagement and gender-equity (GE counseling in family planning (FP services, few such programs have been implemented and rigorously evaluated. This study evaluates the impact of CHARM, a three-session GE+FP counseling intervention delivered by male health care providers to married men, alone (sessions 1&2 and with their wives (session 3 in India.A two-armed cluster randomized controlled trial was conducted with young married couples (N = 1081 couples recruited from 50 geographic clusters (25 clusters randomized to CHARM and a control condition, respectively in rural Maharashtra, India. Couples were surveyed on demographics, contraceptive behaviors, and intimate partner violence (IPV attitudes and behaviors at baseline and 9 &18-month follow-ups, with pregnancy testing at baseline and 18-month follow-up. Outcome effects on contraceptive use and incident pregnancy, and secondarily, on contraceptive communication and men's IPV attitudes and behaviors, were assessed using logistic generalized linear mixed models. Most men recruited from CHARM communities (91.3% received at least one CHARM intervention session; 52.5% received the couple's session with their wife. Findings document that women from the CHARM condition, relative to controls, were more likely to report contraceptive communication at 9-month follow-up (AOR = 1.77, p = 0.04 and modern contraceptive use at 9 and 18-month follow-ups (AORs = 1.57-1.58, p = 0.05, and they were less likely to report sexual IPV at 18-month follow-up (AOR = 0.48, p = 0.01. Men in the CHARM condition were less likely than those in the control clusters to report attitudes accepting of sexual IPV at 9-month (AOR = 0.64, p = 0.03 and 18-month (AOR = 0.51, p = 0.004 follow-up, and attitudes accepting of physical IPV at 18-month follow-up (AOR = 0.64, p = 0.02. No significant effect on pregnancy was seen.Findings demonstrate that men can be engaged in FP programming in
Modeling of Ship Roll Dynamics and Its Coupling with Heave and Pitch
Directory of Open Access Journals (Sweden)
R. A. Ibrahim
2010-01-01
Full Text Available In order to study the dynamic behavior of ships navigating in severe environmental conditions it is imperative to develop their governing equations of motion taking into account the inherent nonlinearity of large-amplitude ship motion. The purpose of this paper is to present the coupled nonlinear equations of motion in heave, roll, and pitch based on physical grounds. The ingredients of the formulation are comprised of three main components. These are the inertia forces and moments, restoring forces and moments, and damping forces and moments with an emphasis to the roll damping moment. In the formulation of the restoring forces and moments, the influence of large-amplitude ship motions will be considered together with ocean wave loads. The special cases of coupled roll-pitch and purely roll equations of motion are obtained from the general formulation. The paper includes an assessment of roll stochastic stability and probabilistic approaches used to estimate the probability of capsizing and parameter identification.
International Nuclear Information System (INIS)
Oezdogan, K.; Oezdemir, M.; Yalcin, O.; Aktas, B.
2002-01-01
The dispersion relation on ferromagnetic films was calculation by using torque equation of motion with a damping term. The total energy including zeeman, demagnetizing and anisotropy energy terms was used to get ferromagnetic resonance frequency for both uniform and higher order spin wave modes. In antiferromagnetic films, the torque equation of motion for each sub-lattice were written to derive an expression for the dispersion relation. The magnetic trilayer system under investigation consist of two ferromagnetic layers separated by a nonmagnetic layer. The dispersion relation of magnetic/nonmagnetic/magnetic three layers is calculated by using Landau-Lifshitz dynamic equation of motion for the magnetization with interlayer exchange energy. As for the exchange-coupled resonance of ferromagnetic resonance (FMR), the theoretical study has been calculated for both symmetrical and asymmetrical structures. In this systems, the exchange-coupling parameter A 12 between neighboring layers was used to get resonance fields as a function of the angle between the magnetization vectors of each magnetic layers
Collective excitations with chiral NN+3N interactions from coupled-cluster and in-medium SRG
International Nuclear Information System (INIS)
Trippel, Richard
2016-01-01
that end, we extend the RPA formalism to include ground-state correlations from two different many-body methods, the in-medium similarity renormalization group (IM-SRG) and coupled-cluster theory with singles and doubles excitations (CCSD). Both methods have been applied with great success for the calculation of ground-state energies. We develop a formalism based on density matrices for CC-RPA that enables RPA based on an CCSD ground state. The use of IM-SRG transformed matrix elements gives us the possibility to include ground-state correlations even at the level of SRPA. For both methods we observe a strong upward shift in the strength distributions, and, unexpectedly, we find a good agreement between IM-RPA and CC-RPA results. The structure of the transitions remains largely unchanged. We conclude that correlations have significant impact on the energetic positions, but not on the structure of the strength distributions. Employing IM-SRPA we find a strong downward shift in energy similar to the case of SRPA. The agreement of both methods with experiment is comparable.
Collective excitations with chiral NN+3N interactions from coupled-cluster and in-medium SRG
Energy Technology Data Exchange (ETDEWEB)
Trippel, Richard
2016-12-19
that end, we extend the RPA formalism to include ground-state correlations from two different many-body methods, the in-medium similarity renormalization group (IM-SRG) and coupled-cluster theory with singles and doubles excitations (CCSD). Both methods have been applied with great success for the calculation of ground-state energies. We develop a formalism based on density matrices for CC-RPA that enables RPA based on an CCSD ground state. The use of IM-SRG transformed matrix elements gives us the possibility to include ground-state correlations even at the level of SRPA. For both methods we observe a strong upward shift in the strength distributions, and, unexpectedly, we find a good agreement between IM-RPA and CC-RPA results. The structure of the transitions remains largely unchanged. We conclude that correlations have significant impact on the energetic positions, but not on the structure of the strength distributions. Employing IM-SRPA we find a strong downward shift in energy similar to the case of SRPA. The agreement of both methods with experiment is comparable.
International Nuclear Information System (INIS)
Riplinger, Christoph; Pinski, Peter; Becker, Ute; Neese, Frank; Valeev, Edward F.
2016-01-01
Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate
Magnetohydrodynamic stability of tokamak plasmas with poloidal mode coupling
International Nuclear Information System (INIS)
Shigueoka, H.; Sakanaka, P.H.
1987-01-01
The stability behavior with respect to internal modes is examined for a class of tokamak equilibria with non-circular cross sections. The surfaces of the constant poloidal magnetic flux ψ (R,Z) are obtained numerically by solving the Grad-Shafranov's equation with a specified shape for the outmost plasma surface. The equation of motion for ideal MHD stability is written in a ortogonal coordinate system (ψ, χ, φ). Th e stability analysis is performance numerically in a truncated set of coupled m (poloidal wave number) equations. The calculations involve no approximations, and so all parameters of the equilibrium solution can be arbitrarily varied. (author) [pt
The coupled nonlinear dynamics of a lift system
Energy Technology Data Exchange (ETDEWEB)
Crespo, Rafael Sánchez, E-mail: rafael.sanchezcrespo@northampton.ac.uk, E-mail: stefan.kaczmarczyk@northampton.ac.uk, E-mail: phil.picton@northampton.ac.uk, E-mail: huijuan.su@northampton.ac.uk; Kaczmarczyk, Stefan, E-mail: rafael.sanchezcrespo@northampton.ac.uk, E-mail: stefan.kaczmarczyk@northampton.ac.uk, E-mail: phil.picton@northampton.ac.uk, E-mail: huijuan.su@northampton.ac.uk; Picton, Phil, E-mail: rafael.sanchezcrespo@northampton.ac.uk, E-mail: stefan.kaczmarczyk@northampton.ac.uk, E-mail: phil.picton@northampton.ac.uk, E-mail: huijuan.su@northampton.ac.uk; Su, Huijuan, E-mail: rafael.sanchezcrespo@northampton.ac.uk, E-mail: stefan.kaczmarczyk@northampton.ac.uk, E-mail: phil.picton@northampton.ac.uk, E-mail: huijuan.su@northampton.ac.uk [The University of Northampton, School of Science and Technology, Avenue Campus, St George' s Avenue, Northampton (United Kingdom)
2014-12-10
Coupled lateral and longitudinal vibrations of suspension and compensating ropes in a high-rise lift system are often induced by the building motions due to wind or seismic excitations. When the frequencies of the building become near the natural frequencies of the ropes, large resonance motions of the system may result. This leads to adverse coupled dynamic phenomena involving nonplanar motions of the ropes, impact loads between the ropes and the shaft walls, as well as vertical vibrations of the car, counterweight and compensating sheave. Such an adverse dynamic behaviour of the system endangers the safety of the installation. This paper presents two mathematical models describing the nonlinear responses of a suspension/ compensating rope system coupled with the elevator car / compensating sheave motions. The models accommodate the nonlinear couplings between the lateral and longitudinal modes, with and without longitudinal inertia of the ropes. The partial differential nonlinear equations of motion are derived using Hamilton Principle. Then, the Galerkin method is used to discretise the equations of motion and to develop a nonlinear ordinary differential equation model. Approximate numerical solutions are determined and the behaviour of the system is analysed.
International Nuclear Information System (INIS)
Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas
2005-01-01
We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible
Abe, M.; Prasannaa, V. S.; Das, B. P.
2018-03-01
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.
Nonminimally coupled hybrid inflation
International Nuclear Information System (INIS)
Koh, Seoktae; Minamitsuji, Masato
2011-01-01
We discuss the hybrid inflation model where the inflaton field is nonminimally coupled to gravity. In the Jordan frame, the potential contains φ 4 term as well as terms in the original hybrid inflation model. In our model, inflation can be classified into the type (I) and the type (II). In the type (I), inflation is terminated by the tachyonic instability of the waterfall field, while in the type (II) by the violation of slow-roll conditions. In our model, the reheating takes place only at the true minimum and even in the case (II) finally the tachyonic instability occurs after the termination of inflation. For a negative nonminimal coupling, inflation takes place in the vacuum-dominated region, in the large field region, or near the local minimum/maximum. Inflation in the vacuum-dominated region becomes either the type (I) or (II), resulting in a blue or red spectrum of the curvature perturbations, respectively. Inflation around the local maximum can be either the type (I) or the type (II), which results in the red spectrum of the curvature perturbations, while around the local minimum it must be the type (I), which results in the blue spectrum. In the large field region, to terminate inflation, potential in the Einstein frame must be positively tilted, always resulting in the red spectrum. We then numerically solve the equations of motion to investigate the whole dynamics of inflaton and confirm that the spectrum of curvature perturbations changes from red to blue ones as scales become smaller.
International Nuclear Information System (INIS)
Juárez-Reyes, L; Pastor, G M; Stepanyuk, V S
2014-01-01
The effects of external electric fields (EFs) on the magnetic state and substrate-mediated magnetic coupling between Mn dimers on Cu(1 1 1) have been studied using a first-principles theoretical method. The calculations show that a change in the ground-state magnetic order, from antiferromagnetic (AF) to ferromagnetic (FM), can be induced within an isolated Mn 2 on Cu(1 1 1) by applying a moderately strong EF of about 1 V Å −1 . The magnetic exchange coupling between pairs of dimers displays Ruderman–Kittel–Kasuya–Yosida-like oscillations as a function of the interdimer distance, which depend significantly on the magnetic order within the dimers (FM or AF) and on their relative orientation on the surface. Moreover, it is observed that applying EFs allows modulation of the exchange coupling within and between the clusters as a function of the intercluster distance. At short distances, AF order within the dimers is favoured even in the presence of EFs, while for large distances the EF can induce a FM order. EFs pointing outwards and inwards with respect to the surface favour parallel and antiparallel magnetic alignment between the dimers, resspectively. The dependence of the substrate-mediated interaction on the magnetic state of Mn 2 is qualitatively interpreted in terms of the differences in the scattering of spin-polarized surface electrons. (paper)
Sibanda, Euphemia L; Tumushime, Mary; Mufuka, Juliet; Mavedzenge, Sue Napierala; Gudukeya, Stephano; Bautista-Arredondo, Sergio; Hatzold, Karin; Thirumurthy, Harsha; McCoy, Sandra I; Padian, Nancy; Copas, Andrew; Cowan, Frances M
2017-09-01
Couples' HIV testing and counselling (CHTC) is associated with greater engagement with HIV prevention and care than individual testing and is cost-effective, but uptake remains suboptimal. Initiating discussion of CHTC might result in distrust between partners. Offering incentives for CHTC could change the focus of the pre-test discussion. We aimed to determine the impact of incentives for CHTC on uptake of couples testing and HIV case diagnosis in rural Zimbabwe. In this cluster-randomised trial, 68 rural communities (the clusters) in four districts receiving mobile HIV testing services were randomly assigned (1:1) to incentives for CHTC or not. Allocation was not masked to participants and researchers. Randomisation was stratified by district and proximity to a health facility. Within each stratum random permutation was done to allocate clusters to the study groups. In intervention communities, residents were informed that couples who tested together could select one of three grocery items worth US$1·50. Standard mobilisation for testing was done in comparison communities. The primary outcome was the proportion of individuals testing with a partner. Analysis was by intention to treat. 3 months after CHTC, couple-testers from four communities per group individually completed a telephone survey to evaluate any social harms resulting from incentives or CHTC. The effect of incentives on CHTC was estimated using logistic regression with random effects adjusting for clustering. The trial was registered with the Pan African Clinical Trial Registry, number PACTR201606001630356. From May 26, 2015, to Jan 29, 2016, of 24 679 participants counselled with data recorded, 14 099 (57·1%) were in the intervention group and 10 580 (42·9%) in the comparison group. 7852 (55·7%) testers in the intervention group versus 1062 (10·0%) in the comparison group tested with a partner (adjusted odds ratio 13·5 [95% CI 10·5-17·4]). Among 427 (83·7%) of 510 eligible
Bourasseau, Emeric; Maillet, Jean-Bernard
2011-04-21
This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the "composite ensemble method" (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.
Jin, S.; Tamura, M.; Susaki, J.
2014-09-01
Leaf area index (LAI) is one of the most important structural parameters of forestry studies which manifests the ability of the green vegetation interacted with the solar illumination. Classic understanding about LAI is to consider the green canopy as integration of horizontal leaf layers. Since multi-angle remote sensing technique developed, LAI obliged to be deliberated according to the observation geometry. Effective LAI could formulate the leaf-light interaction virtually and precisely. To retrieve the LAI/effective LAI from remotely sensed data therefore becomes a challenge during the past decades. Laser scanning technique can provide accurate surface echoed coordinates with densely scanned intervals. To utilize the density based statistical algorithm for analyzing the voluminous amount of the 3-D points data is one of the subjects of the laser scanning applications. Computational geometry also provides some mature applications for point cloud data (PCD) processing and analysing. In this paper, authors investigated the feasibility of a new application for retrieving the effective LAI of an isolated broad leaf tree. Simplified curvature was calculated for each point in order to remove those non-photosynthetic tissues. Then PCD were discretized into voxel, and clustered by using Gaussian mixture model. Subsequently the area of each cluster was calculated by employing the computational geometry applications. In order to validate our application, we chose an indoor plant to estimate the leaf area, the correlation coefficient between calculation and measurement was 98.28 %. We finally calculated the effective LAI of the tree with 6 × 6 assumed observation directions.
International Nuclear Information System (INIS)
Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-01-01
Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.
DEFF Research Database (Denmark)
Sauer, Stephan P. A.; Ul Haq, Inam; Sabin, John R.
2014-01-01
by about 1%. For the two-electron systems He and H2, our CCSD results (for a Lanczos chain length equal to the full excitation space), I0 = 42:28 eV (Helium) and I0 = 19:62 eV (H2), correspond to full conguration interaction results and are therefore the exact, non-relativistic theoretical values......Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and CC2 levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule H2. Convergence with respect...... for the mean excitation energy of these two systems within the Bethe theory for the chosen basis set and, in the case of H2, at the experimental equilibrium geometry....
Small, David W; Head-Gordon, Martin
2017-07-14
The Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P 2 and Mn 2 + . CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.
Rendell, Alistair P.; Lee, Timothy J.
1991-01-01
The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.
DEFF Research Database (Denmark)
Prihandoko, Rudi; Alvarez-Curto, Elisa; Hudson, Brian D
2016-01-01
of these phosphoacceptor sites to alanine completely prevented phosphorylation of mFFA4 but did not limit receptor coupling to extracellular signal regulated protein kinase 1 and 2 (ERK1/2) activation. Rather, an inhibitor of Gq/11proteins completely prevented receptor signaling to ERK1/2. By contrast, the recruitment...... activation. These unique observations define differential effects on signaling mediated by phosphorylation at distinct locations. This hallmark feature supports the possibility that the signaling outcome of mFFA4 activation can be determined by the pattern of phosphorylation (phosphorylation barcode...
Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank
2017-01-01
The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.
Bistoni, Giovanni
2017-06-12
The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.
Theories of quantum dissipation and nonlinear coupling bath descriptors
Xu, Rui-Xue; Liu, Yang; Zhang, Hou-Dao; Yan, YiJing
2018-03-01
The quest of an exact and nonperturbative treatment of quantum dissipation in nonlinear coupling environments remains in general an intractable task. In this work, we address the key issues toward the solutions to the lowest nonlinear environment, a harmonic bath coupled both linearly and quadratically with an arbitrary system. To determine the bath coupling descriptors, we propose a physical mapping scheme, together with the prescription reference invariance requirement. We then adopt a recently developed dissipaton equation of motion theory [R. X. Xu et al., Chin. J. Chem. Phys. 30, 395 (2017)], with the underlying statistical quasi-particle ("dissipaton") algebra being extended to the quadratic bath coupling. We report the numerical results on a two-level system dynamics and absorption and emission line shapes.
Yore, Jennifer; Dasgupta, Anindita; Ghule, Mohan; Battala, Madhusadana; Nair, Saritha; Silverman, Jay; Saggurti, Niranjan; Balaiah, Donta; Raj, Anita
2016-02-20
Globally, 41% of all pregnancies are unintended, increasing risk for unsafe abortion, miscarriage and maternal and child morbidities and mortality. One in four pregnancies in India (3.3 million pregnancies, annually) are unintended; 2/3 of these occur in the context of no modern contraceptive use. In addition, no contraceptive use until desired number and sex composition of children is achieved remains a norm in India. Research shows that globally and in India, the youngest and most newly married wives are least likely to use contraception and most likely to report husband's exclusive family planning decision-making control, suggesting that male engagement and family planning support is important for this group. Thus, the Counseling Husbands to Achieve Reproductive Health and Marital Equity (CHARM) intervention was developed in recognition of the need for more male engagement family planning models that include gender equity counseling and focus on spacing contraception use in rural India. For this study, a multi-session intervention delivered to men but inclusive of their wives was developed and evaluated as a two-armed cluster randomized controlled design study conducted across 50 mapped clusters in rural Maharashtra, India. Eligible rural young husbands and their wives (N = 1081) participated in a three session gender-equity focused family planning program delivered to the men (Sessions 1 and 2) and their wives (Session 3) by village health providers in rural India. Survey assessments were conducted at baseline and 9&18 month follow-ups with eligible men and their wives, and pregnancy tests were obtained from wives at baseline and 18-month follow-up. Additional in-depth understanding of how intervention impact occurred was assessed via in-depth interviews at 18 month follow-up with VHPs and a subsample of couples (n = 50, 2 couples per intervention cluster). Process evaluation was conducted to collect feedback from husbands, wives, and VHPs on program
Energy Technology Data Exchange (ETDEWEB)
Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-05-28
Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.
Energy Technology Data Exchange (ETDEWEB)
Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz (Germany)
2014-09-14
An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approach are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.
Merging Galaxy Clusters: Analysis of Simulated Analogs
Nguyen, Jayke; Wittman, David; Cornell, Hunter
2018-01-01
The nature of dark matter can be better constrained by observing merging galaxy clusters. However, uncertainty in the viewing angle leads to uncertainty in dynamical quantities such as 3-d velocities, 3-d separations, and time since pericenter. The classic timing argument links these quantities via equations of motion, but neglects effects of nonzero impact parameter (i.e. it assumes velocities are parallel to the separation vector), dynamical friction, substructure, and larger-scale environment. We present a new approach using n-body cosmological simulations that naturally incorporate these effects. By uniformly sampling viewing angles about simulated cluster analogs, we see projected merger parameters in the many possible configurations of a given cluster. We select comparable simulated analogs and evaluate the likelihood of particular merger parameters as a function of viewing angle. We present viewing angle constraints for a sample of observed mergers including the Bullet cluster and El Gordo, and show that the separation vectors are closer to the plane of the sky than previously reported.
Directory of Open Access Journals (Sweden)
von Baum Heike
2006-07-01
Full Text Available Abstract Background Spread of antibiotic resistance in hospitals is a well-known problem, but studies investigating the importance of factors potentially related to the spread of resistant bacteria in outpatients are sparse. Methods Stool samples were obtained from 206 healthy couples in a community setting in Southern Germany in 2002–2003. E. coli was cultured and minimal inhibition concentrations were tested. Prevalences of E. coli resistance to commonly prescribed antibiotics according to potential risk factors were ascertained. Results Prevalences of ampicillin resistance were 15.7% and 19.4% for women and men, respectively. About ten percent and 15% of all isolates were resistant to cotrimoxazole and doxycycline, respectively. A partner carrying resistance was the main risk factor for being colonized with resistant E. coli. Odds ratios (95% CI for ampicillin and cotrimoxazole resistance given carriage of resistant isolates by the partner were 6.9 (3.1–15.5 and 3.3 (1.5–18.0, respectively. Conclusion Our data suggest that conjugal transmission may be more important for the spread of antibiotic resistance in the community setting than commonly suspected risk factors such as previous antibiotic intake or hospital contacts.
Directory of Open Access Journals (Sweden)
Minnis AM
2015-05-01
Full Text Available Alexandra M Minnis,1,2 Irene A Doherty,1,3 Tracy L Kline,1 William A Zule,1 Bronwyn Myers,4,5 Tara Carney,4 Wendee M Wechsberg1,3,6,7 1RTI International, Research Triangle Park, NC, 2School of Public Health, University of California, Berkeley, CA, 3University of North Carolina, Chapel Hill, NC, USA; 4Alcohol, Tobacco and Other Drug Research Unit, South African Medical Research Council, 5Department of Psychiatry and Mental Health, University of Cape Town, Cape Town, South Africa; 6North Carolina State University, Raleigh, 7Duke University School of Medicine, Durham, NC, USA Background: Inequitable gender-based power in relationships and intimate partner violence contribute to persistently high rates of HIV infection among South African women. We examined the effects of two group-based HIV prevention interventions that engaged men and their female partners together in a couples intervention (Couples Health CoOp [CHC] and a gender-separate intervention (Men’s Health CoOp/Women’s Health CoOp [MHC/WHC] on women’s reports of power, communication, and conflict in relationships. Methods: The cluster-randomized field experiment included heterosexual couples from a high-density South African township in which neighborhoods were randomized to one of the intervention arms or a control arm that received the WHC only. Participants completed in-person study visits at baseline and 6-month follow-up. We examined group differences using one-way analysis of variance and multivariable regression models.Results: Of the 290 couples enrolled, 255 women remained in the same partnership over 6 months. Following the intervention, women in the CHC arm compared with those in the WHC arm were more likely to report an increase in relationship control (ß=0.92, 95% confidence interval [CI]: 0.02, 1.83, P=0.045 and gender norms supporting female autonomy in relationships (ß=0.99, 95% CI: 0.07, 1.91, P=0.035. Women in the MHC/WHC arm were more likely to report increases
Lutz, Jesse J.; Duan, Xiaofeng F.; Ranasinghe, Duminda S.; Jin, Yifan; Margraf, Johannes T.; Perera, Ajith; Burggraf, Larry W.; Bartlett, Rodney J.
2018-05-01
Accurate optical characterization of the closo-Si12C12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si12C12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC2, Si2Cn (n = 1-3), and Si3Cn (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of SinC and Sin-1C7-n (n = 4-6). TD-DFT approaches are then applied to the SinCn (n = 4-12) clusters and unique spectroscopic signatures of closo-Si12C12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si4C4)4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.
Datta, Dipayan; Kossmann, Simone; Neese, Frank
2016-09-01
The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the
Chen, Zhenhua; Hoffmann, Mark R
2012-07-07
A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4
Full thermomechanical coupling in modelling of micropolar thermoelasticity
Murashkin, E. V.; Radayev, Y. N.
2018-04-01
The present paper is devoted to plane harmonic waves of displacements and microrotations propagating in fully coupled thermoelastic continua. The analysis is carried out in the framework of linear conventional thermoelastic micropolar continuum model. The reduced energy balance equation and the special form of the Helmholtz free energy are discussed. The constitutive constants providing fully coupling of equations of motion and heat conduction are considered. The dispersion equation is derived and analysed in the form bi-cubic and bi-quadratic polynoms product. The equation are analyzed by the computer algebra system Mathematica. Algebraic forms expressed by complex multivalued square and cubic radicals are obtained for wavenumbers of transverse and longitudinal waves. The exact forms of wavenumbers of a plane harmonic coupled thermoelastic waves are computed.
Equivalent equations of motion for gravity and entropy
International Nuclear Information System (INIS)
Czech, Bartłomiej; Lamprou, Lampros; McCandlish, Samuel; Mosk, Benjamin; Sully, James
2017-01-01
We demonstrate an equivalence between the wave equation obeyed by the entanglement entropy of CFT subregions and the linearized bulk Einstein equation in Anti-de Sitter space. In doing so, we make use of the formalism of kinematic space https://www.doi.org/10.1007/JHEP10(2015)175 and fields on this space, introduced in https://www.doi.org/10.1007/JHEP07(2016)129. We show that the gravitational dynamics are equivalent to a gauge invariant wave-equation on kinematic space and that this equation arises in natural correspondence to the conformal Casimir equation in the CFT.
About the unitary discretizations of Heisenberg equations of motion
International Nuclear Information System (INIS)
Vazquez, L.
1986-01-01
In a recent paper Bender et al. (1985) have used a unitary discretization of Heisenberg equations for a one-dimensional quantum system in order to obtain information about the spectrum of the underlying continuum theory. The method consists in comparing the matrix elements between adjacent Fock states of the operators and at two steps. At the same time a very simple variational approach must be made. The purpose of this paper is to show that with unitary schemes, accurate either to order τ or τ 2 , we obtain the same spectrum results in the framework of the above method. On the other hand the same eigenvalues are obtained with a non-unitary scheme (Section II). In Section III we discuss the construction of the Hamiltonian associated to the unitary discretizations. (orig.)
Nonrelativistic equations of motion for particles with arbitrary spin
International Nuclear Information System (INIS)
Fushchich, V.I.; Nikitin, A.G.
1981-01-01
First- and second-order Galileo-invariant systems of differential equations which describe the motion of nonrelativistic particles of arbitrary spin are derived. The equations can be derived from a Lagrangian and describe the dipole, quadrupole, and spin-orbit interaction of the particles with an external field; these interactions have traditionally been regarded as purely relativistic effects. The problem of the motion of a nonrelativistic particle of arbitrary spin in a homogeneous magnetic field is solved exactly on the basis of the obtained equations. The generators of all classes of irreducible representations of the Galileo group are found
The generalized effective potential and its equations of motion
International Nuclear Information System (INIS)
Ananikyan, N.S.; Savvidy, G.K.
1980-01-01
By means ot the Legendre transformations a functional GITA(PHI, G, S) is constructed which depends on PHI -a possible expectation value of the quantum field, G -a possible expectation value of the 2-point connected Green function and S= - a possible expectation value of the classical action. The motion equations for the functional GITA are derived on the example of the gPHI 3 theory and an iteration technique is suggested to solve them. A basic equation for GITA which is solved by means of iteration techniques is an ordinary and not a variation one, as it is the case at usual Legendre transformations. The developed formalism can be easily generalized as to other theories
Equation of motion for estimation fidelity of monitored oscillating qubits
CSIR Research Space (South Africa)
Bassa, H
2017-08-01
Full Text Available We study the convergence properties of state estimates of an oscillating qubit being monitored by a sequence of discrete, unsharp measurements. Our method derives a differential equation determining the evolution of the estimation fidelity from a...
Equation of motion for string operators in quantum chromodynamics
International Nuclear Information System (INIS)
Suura, H.
1979-04-01
I derive from the QCD Lagrangian differential laws describing motions and interactions of an infinite set of string operators - locally gaugeinvariant color-singlet operators. By truncating the set, I obtain a q-anti q wave equation with a confinement potential, and also a jet-fragmentation equation which describes splitting of a q-anti q string and creation of I = O vector mesons. I argue for the validity of the perturbative treatment of the string operators. (orig.) [de
Black hole equations of motion in the quasistationary approximation
International Nuclear Information System (INIS)
Zhdanov, V.I.; Shtelen', V.M.
1980-01-01
Black hole motion is considered under the effect of external actions from the point of view of a remoted observer. The shift of the black hole and the metrix structure are found at the presence of other gravitational bodies using the Zerilli equation. It is shown that in the region, where the space curvature is small, the contribution of the field of the black hole, moving with acceleration, coincides in configuration with the field of usual body, black hole motion in quasistationary approximation occuring according to laws of Newtonian dynamics
International Nuclear Information System (INIS)
Hirata, So
2003-01-01
We develop a symbolic manipulation program and program generator (Tensor Contraction Engine or TCE) that automatically derives the working equations of a well-defined model of second-quantized many-electron theories and synthesizes efficient parallel computer programs on the basis of these equations. Provided an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted by permutation operators. Subsequently, it determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes common binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWChem and UTChem computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry, Abelian point-group symmetry, and index permutation symmetry at every stage of calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for various models of configuration-interaction theory (CISD, CISDT, CISDTQ), many-body perturbation theory[MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ)
Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A; Neese, Frank; Cavallo, Luigi
2017-04-05
In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (correlation effects. These large errors are reduced to a few kcal mol -1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol -1 , indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.
International Nuclear Information System (INIS)
Bishop, Raymond F; Krueger, Sven E
2003-01-01
The coupled cluster method (CCM) of microscopic quantum many-body theory has become an ab initio method of first choice in quantum chemistry and many fields of nuclear, subnuclear and condensed matter physics, when results of high accuracy are required. In recent years it has begun to be applied with equal success to strongly correlated systems of electrons or quantum spins defined on a regular spatial lattice. One regularly finds that the CCM is able to describe accurately the various zero-temperature phases and the quantum phase transitions between them, even when frustration is present and other methods such as quantum Monte Carlo often fail. We illustrate the use and powerfulness of the method here by applying it to a square-lattice spin-half Heisenberg model where frustration is introduced by competing nearest neighbour bonds. The model exhibits the physically interesting phenomenon of competition between magnetic order and dimerization. Results obtained for the model with the CCM are compared with those found from spin-wave theory and from extrapolating the results of exact diagonalizations of small lattices. We show that the CCM is essentially unique among available methods in being able both to describe accurately all phases of this complex model and to provide accurate predictions of the various phase boundaries and the order of the corresponding transitions
Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.
2016-04-01
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.
Wang, Ying; Qian, Hu-Jun; Morokuma, Keiji; Irle, Stephan
2012-07-05
Ab initio coupled cluster and density functional theory studies of atomic hydrogen addition to the central region of pyrene and coronene as molecular models for graphene hydrogenation were performed. Fully relaxed potential energy curves (PECs) were computed at the spin-unrestricted B3LYP/cc-pVDZ level of theory for the atomic hydrogen attack of a center carbon atom (site A), the midpoint of a neighboring carbon bond (site B), and the center of a central hexagon (site C). Using the B3LYP/cc-pVDZ PEC geometries, we evaluated energies at the PBE density functional, as well as ab initio restricted open-shell ROMP2, ROCCSD, and ROCCSD(T) levels of theory, employing cc-pVDZ and cc-pVTZ basis sets, and performed a G2MS extrapolation to the ROCCSD(T)/cc-pVTZ level of theory. In agreement with earlier studies, we find that only site A attack leads to chemisorption. The G2MS entrance channel barrier heights, binding energies, and PEC profiles are found to agree well with a recent ab initio multireference wave function theory study (Bonfanti et al. J. Chem. Phys.2011, 135, 164701), indicating that single-reference open-shell methods including B3LYP are sufficient for the theoretical treatment of the interaction of graphene with a single hydrogen atom.
Energy Technology Data Exchange (ETDEWEB)
Chen, Jun; Sun, Zhigang, E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H., E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)
2015-01-14
A three dimensional potential energy surface for the F + H{sub 2} → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2){sub Q}] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H{sub 2} reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface.
Decoherence dynamics of two charge qubits in vertically coupled quantum dots
International Nuclear Information System (INIS)
Ben Chouikha, W.; Bennaceur, R.; Jaziri, S.
2007-01-01
The decoherence dynamics of two charge qubits in a double quantum dot is investigated theoretically. We consider the quantum dynamics of two interacting electrons in a vertically coupled quantum dot driven by an external electric field. We derive the equations of motion for the density matrix, in which the presence of an electron confined in the double dot represents one qubit. A Markovian approach to the dynamical evolution of the reduced density matrix is adopted. We evaluate the concurrence of two qubits in order to study the effect of acoustic phonons on the entanglement. We also show that the disentanglement effect depends on the double dot parameters and increases with the temperature
The supersymmetric configurations of N=2, d=4 supergravity coupled to vector supermultiplets
Meessen, P
2006-01-01
We classify all the supersymmetric configurations of ungauged N=2,d=4 supergravity coupled to n vector multiplets and determine under which conditions they are also classical solutions of the equations of motion. The supersymmetric configurations fall into two classes, depending on the timelike or null nature of the Killing vector constructed from Killing spinor bilinears. The timelike class configurations are essentially the ones found by Behrndt, Luest and Sabra, which exhaust this class and are the ones that include supersymmetric black holes. The null class configurations include pp-waves and cosmic strings.
Radiation Damping in a Non-Abelian Strongly-Coupled Gauge Theory
International Nuclear Information System (INIS)
Chernicoff, Mariano; Garcia, J. Antonio; Gueijosa, Alberto
2011-01-01
We study the dynamics of a 'composite' or 'dressed' quark in strongly-coupled large-N c N=4 super-Yang-Mills (SYM), making use of the AdS/CFT correspondence. We show that the standard string dynamics nicely captures the physics of the quark and its surrounding non-Abelian field configuration, making it possible to derive a relativistic equation of motion that incorporates the effects of radiation damping. From this equation one can deduce a non-standard dispersion relation for the composite quark, as well as a Lorentz covariant formula for its rate of radiation.
Radiation Damping in a Non-Abelian Strongly-Coupled Gauge Theory
Chernicoff, Mariano; Garcia, J. Antonio; Guijosa, Alberto
2010-01-01
We study a `dressed' or `composite' quark in strongly-coupled N=4 super-Yang-Mills (SYM), making use of the AdS/CFT correspondence. We show that the standard string dynamics nicely captures the physics of the quark and its surrounding quantum non-Abelian field configuration, making it possible to derive a relativistic equation of motion that incorporates the effects of radiation damping. From this equation one can deduce a non-standard dispersion relation for the composite quark, as well as a...
Radiation Damping in a Non-Abelian Strongly-Coupled Gauge Theory
Chernicoff, Mariano; García, J. Antonio; Güijosa, Alberto
2011-09-01
We study the dynamics of a 'composite` or 'dressed` quark in strongly-coupled large-Nc N=4 super-Yang-Mills (SYM), making use of the AdS/CFT correspondence. We show that the standard string dynamics nicely captures the physics of the quark and its surrounding non-Abelian field configuration, making it possible to derive a relativistic equation of motion that incorporates the effects of radiation damping. From this equation one can deduce a non-standard dispersion relation for the composite quark, as well as a Lorentz covariant formula for its rate of radiation.
Generalized Lorentz-Dirac Equation for a Strongly Coupled Gauge Theory
Chernicoff, Mariano; García, J. Antonio; Güijosa, Alberto
2009-06-01
We derive a semiclassical equation of motion for a “composite” quark in strongly coupled large-Nc N=4 super Yang-Mills theory, making use of the anti-de Sitter space/conformal field theory correspondence. The resulting nonlinear equation incorporates radiation damping, and reduces to the standard Lorentz-Dirac equation for external forces that are small on the scale of the quark Compton wavelength, but has no self-accelerating or preaccelerating solutions. From this equation one can read off a nonstandard dispersion relation for the quark, as well as a Lorentz-covariant formula for its radiation rate.
Generalized Lorentz-Dirac Equation for a Strongly Coupled Gauge Theory
International Nuclear Information System (INIS)
Chernicoff, Mariano; Garcia, J. Antonio; Gueijosa, Alberto
2009-01-01
We derive a semiclassical equation of motion for a 'composite' quark in strongly coupled large-N c N=4 super Yang-Mills theory, making use of the anti-de Sitter space/conformal field theory correspondence. The resulting nonlinear equation incorporates radiation damping, and reduces to the standard Lorentz-Dirac equation for external forces that are small on the scale of the quark Compton wavelength, but has no self-accelerating or preaccelerating solutions. From this equation one can read off a nonstandard dispersion relation for the quark, as well as a Lorentz-covariant formula for its radiation rate.
Clustering of near clusters versus cluster compactness
International Nuclear Information System (INIS)
Yu Gao; Yipeng Jing
1989-01-01
The clustering properties of near Zwicky clusters are studied by using the two-point angular correlation function. The angular correlation functions for compact and medium compact clusters, for open clusters, and for all near Zwicky clusters are estimated. The results show much stronger clustering for compact and medium compact clusters than for open clusters, and that open clusters have nearly the same clustering strength as galaxies. A detailed study of the compactness-dependence of correlation function strength is worth investigating. (author)
Time evolution of coupled-bunch modes from beta function variation in storage rings
Directory of Open Access Journals (Sweden)
Kai Meng Hock
2007-08-01
Full Text Available We present an analytical and numerical study of the equations of motion for bunches coupled by transverse wakefields. We base our study on a recent lattice design for the damping rings in the baseline configuration of the International Linear Collider. Using the macroparticle model, and assuming resistive wall wakefield coupling, we present numerical results on the time evolution of the multibunch modes. Decay modes display growth after initial decay, and mode amplitudes exhibit high-frequency oscillations. These phenomena are not expected if the beta function is assumed to have a constant, averaged value. We show analytically that they can come from coupling between modes caused by variation of the beta function in a real lattice. The effect is shown to be comparable to the effect of a nonuniform fill pattern and significantly larger than that of the higher-order mode wakefield localized in the rf cavities. Turning to the case of constant beta function, we develop a more complete treatment of the equations of motion. We derive general formulas for the bunch trajectories, and show that such formulas can only be valid in the limit of small wakefield coupling.
Electro-mechanical coupling of rotating 3D beams
Directory of Open Access Journals (Sweden)
Stoykov S.
2016-01-01
Full Text Available A rotating thin-walled beam with piezoelectric element is analysed. The beam is considered to vibrate in space, hence the longitudinal, transverse and torsional deformations are taken into account. The bending deformations of the beam are modelled by assuming Timoshenko's theory. Torsion is included by considering that the cross section rotates as a rigid body but can deform in longitudinal direction due to warping. The warping function is computed preliminary by the finite element method. The equation of motion is derived by the principle of virtual work and discretized in space by the Ritz method. Electro-mechanical coupling is included in the model by considering the internal electrical energy and the electric charge output. The piezo-electric constitutive relations are used in reduced form. The beam is assumed to rotate about a fixed axis with constant speed. The equation of motion is derived in rotating coordinate system, but the influence of the rotation of the coordinate system is taken into account through the inertia forces. Results in time domain are presented for different speeds of rotation and frequencies of vibration. The influence of the speed of rotation and of the frequency of vibration on the electrical output is presented and analysed.
Sen, Sangita; Shee, Avijit; Mukherjee, Debashis
2018-02-01
The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two
Sen, Sangita; Shee, Avijit; Mukherjee, Debashis
2018-02-07
The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two
Directory of Open Access Journals (Sweden)
Cari Jo Clark
2017-01-01
Full Text Available Abstract Background Intimate partner violence (IPV is a significant public health issue that affects 1 in 3 women globally and a similarly large number of women in Nepal. Over the past decade, important policy and programmatic steps have been taken to address violence against women in Nepal. There remains a dearth of evidence on the effectiveness of primary violence prevention strategies. The Change Starts at Home study begins to fill this gap by utilizing a multi-component social behaviour change communication (SBCC strategy involving a radio drama and community mobilization to shift attitudes, norms and behaviours that underpin IPV perpetration in Nepal. Methods/Design The study uses a concurrent mixed-methods design. The quantitative aspect of the evaluation is a pair-matched, repeated cross-sectional 2-armed, single-blinded cluster trial (RCT: N = 36 clusters, 1440 individuals, comparing a social behaviour change communication (SBCC strategy to radio programming alone for its impact on physical and / or sexual IPV at the end of programming (12 months’ post-baseline and 6-months post the cessation of project activities (18-months post baseline. The qualitative aspects of the design include several longitudinal approaches to understand the impact of the intervention and to examine mechanisms of change including in-depth interviews with participants (N = 18 couples, and focus group discussions with community leaders (N = 3 groups, and family members of participants (N = 12 groups. Treatment effects will be estimated with generalized logistic mixed models specified to compare differences in primary outcome from baseline to 12-month follow-up, and baseline to 18-months follow-up in accordance with intention-to-treat principles. Discussion The study rigorously evaluates the effectiveness of a promising strategy to prevent IPV. The results of the trial will be immediately useful for governmental, nongovernmental, and donor funded
AdS/QCD, LIight-Front Holography, and the Non-perturbative Running Coupling
Energy Technology Data Exchange (ETDEWEB)
Brodsky, Stanley J.; /SLAC; de Teramond, Guy; /Costa Rica U.; Deur, Alexandre; /Jefferson Lab
2010-04-29
The combination of Anti-de Sitter space (AdS) methods with light-front (LF) holography provides a remarkably accurate first approximation for the spectra and wavefunctions of meson and baryon light-quark bound states. The resulting bound-state Hamiltonian equation of motion in QCD leads to relativistic light-front wave equations in terms of an invariant impact variable {zeta} which measures the separation of the quark and gluonic constituents within the hadron at equal light-front time. These equations of motion in physical space-time are equivalent to the equations of motion which describe the propagation of spin-J modes in anti-de Sitter (AdS) space. The eigenvalues give the hadronic spectrum, and the eigenmodes represent the probability distributions of the hadronic constituents at a given scale. A positive-sign confining dilaton background modifying AdS space gives a very good account of meson and baryon spectroscopy and form factors. The light-front holographic mapping of this model also leads to a non-perturbative effective coupling {alpha}{sub s}{sup Ads} (Q{sup 2}) which agrees with the effective charge defined by the Bjorken sum rule and lattice simulations. It displays a transition from perturbative to nonperturbative conformal regimes at a momentum scale {approx} 1 GeV. The resulting {beta}-function appears to capture the essential characteristics of the full {beta}-function of QCD, thus giving further support to the application of the gauge/gravity duality to the confining dynamics of strongly coupled QCD.
Anisotropy and multi-band effects in weak-coupling superconductors
International Nuclear Information System (INIS)
Berger, T.L.
1977-01-01
The techniques of second quantization and thermodynamic Green functions are used to investigate energy gap anisotropy and multi-band effects in pure, single-crystal, weak-coupling superconductors. A generalized version of the standard Gorkov factorization is used to linearize the Green functions equations of motion. The effects of lattice periodicity and band structure are taken into account by means of Bloch wave expansions and Bloch transforms. A pairing selection rule is derived which indicates the possibility of pairing between single particle states belonging to different bands, as well as the usual Cooper pairing. It is shown that the interband gap parameter, which is coupled to the usual gap parameter by the Green functions equations of motion, can only contribute indirectly to the tunneling electric current and the thermodynamic potential. In the absence of interband pairing, the equations of motion lead to the usual BCS gap equation. Also, in the absence of interband pairing, the gap parameter is found to be equal to the diagonal matrix element of the superconductor pair potential between electronic Bloch states. An essentially temperature independent anisotropy function which contains all angular dependence of the gap is shown to evolve naturally from this formalism. The overall temperature dependence of the gap is investigated and it is found that with a change of temperature, the magnitude of the gap in different directions changes in the same ration. The ordinary Markowitz-Kadanoff model is shown to be inappropriate for the case of a multi-band superconductor and a generalized version of this model is introduced and discussed. A special case of this model is considered which leads to gap discontinuities at Brillouin zone boundaries
Minenkov, Yury
2017-03-07
In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (<2 kcal mol-1) for some reactions of Na, Mg, Ca, Sr, Ba and Pb, while for a few reactions of Ca and Ba deviations up to 40 kcal mol-1 have been obtained. Large errors are both due to artificial mixing of the core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol-1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol-1, indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.
Guo, Yang
2018-01-04
In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T0) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T0) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T0) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T0) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T0) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T0) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T0), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).
Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios G.; Minenkov, Yury; Cavallo, Luigi; Neese, Frank
2018-01-01
In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T0) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T0) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T0) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T0) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T0) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T0) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T0), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).
Mondal, Bhaskar; Neese, Frank; Ye, Shengfa
2015-08-03
The development of efficient catalysts with base metals for CO2 hydrogenation has always been a major thrust of interest. A series of experimental and theoretical work has revealed that the catalytic cycle typically involves two key steps, namely, base-promoted heterolytic H2 splitting and hydride transfer to CO2, either of which can be the rate-determining step (RDS) of the entire reaction. To explore the determining factor for the nature of RDS, we present herein a comparative mechanistic investigation on CO2 hydrogenation mediated by [M(H)(η(2)-H2)(PP3(Ph))](n+) (M = Fe(II), Ru(II), and Co(III); PP3(Ph) = tris(2-(diphenylphosphino)phenyl)phosphine) type complexes. In order to construct reliable free energy profiles, we used highly correlated wave function based ab initio methods of the coupled cluster type alongside the standard density functional theory. Our calculations demonstrate that the hydricity of the metal-hydride intermediate generated by H2 splitting dictates the nature of the RDS for the Fe(II) and Co(III) systems, while the RDS for the Ru(II) catalyst appears to be ambiguous. CO2 hydrogenation catalyzed by the Fe(II) complex that possesses moderate hydricity traverses an H2-splitting RDS, whereas the RDS for the high-hydricity Co(III) species is found to be the hydride transfer. Thus, our findings suggest that hydricity can be used as a practical guide in future catalyst design. Enhancing the electron-accepting ability of low-hydricity catalysts is likely to improve their catalytic performance, while increasing the electron-donating ability of high-hydricity complexes may speed up CO2 conversion. Moreover, we also established the active roles of base NEt3 in directing the heterolytic H2 splitting and assisting product release through the formation of an acid-base complex.
Coupled scalar fields in a flat FRW universe. Renormalisation
Energy Technology Data Exchange (ETDEWEB)
Baacke, Juergen [Technische Univ. Dortmund (Germany). Fakultaet Physik; Covi, Laura [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Kevlishvili, Nina [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Andronikashvili Institute of Physics, Tbilisi (Georgia)
2010-06-15
We study the non-equilibrium dynamics of a system of coupled scalar fields in a Friedmann-Robertson-Walker (FRW) universe. We consider the evolution of spatially homogeneous ''classical'' fields and of their quantum fluctuations including the quantum backreaction in the one-loop approximation. We discuss in particular the dimensional regularisation of the coupled system and a special subtraction procedure in order to obtain the renormalised equations of motion and the renormalised energy-momentum tensor and ensure that the energy is well-defined and covariantly conserved. These results represent at the same time a theoretical analysis and a viable scheme for stable numerical simulations. As an example for an application of the general formalism, we present simulations for a hybrid inflationary model. (orig.)
International Nuclear Information System (INIS)
Gelis, Francois; Venugopalan, Raju
2006-01-01
We develop a formalism for particle production in a field theory coupled to a strong time-dependent external source. An example of such a theory is the color glass condensate. We derive a formula, in terms of cut vacuum-vacuum Feynman graphs, for the probability of producing a given number of particles. This formula is valid to all orders in the coupling constant. The distribution of multiplicities is non-Poissonian, even in the classical approximation. We investigate an alternative method of calculating the mean multiplicity. At leading order, the average multiplicity can be expressed in terms of retarded solutions of classical equations of motion. We demonstrate that the average multiplicity at next-to-leading order can be formulated as an initial value problem by solving equations of motion for small fluctuation fields with retarded boundary conditions. The variance of the distribution can be calculated in a similar fashion. Our formalism therefore provides a framework to compute from first principles particle production in proton-nucleus and nucleus-nucleus collisions beyond leading order in the coupling constant and to all orders in the source density. We also provide a transparent interpretation (in conventional field theory language) of the well-known Abramovsky-Gribov-Kancheli (AGK) cancellations. Explicit connections are made between the framework for multi-particle production developed here and the framework of reggeon field theory
Running couplings and operator mixing in the gravitational corrections to coupling constants
International Nuclear Information System (INIS)
Anber, Mohamed M.; Donoghue, John F.; El-Houssieny, Mohamed
2011-01-01
The use of a running coupling constant in renormalizable theories is well known, but the implementation of this idea for effective field theories with a dimensional coupling constant is, in general, less useful. Nevertheless, there are multiple attempts to define running couplings, including the effects of gravity, with varying conclusions. We sort through many of the issues involved, most particularly the idea of operator mixing and also the kinematics of crossing, using calculations in Yukawa and λφ 4 theories as illustrative examples. We remain in the perturbative regime. In some theories with a high permutation symmetry, such as λφ 4 , a reasonable running coupling can be defined. However, in most cases, such as Yukawa and gauge theories, a running coupling fails to correctly account for the energy dependence of the interaction strength. As a by-product we also contrast on-shell and off-shell renormalization schemes and show that operators which are normally discarded, such as those that vanish by the equations of motion, are required for off-shell renormalization of effective field theories. Our results suggest that the inclusion of gravity in the running of couplings is not useful or universal in the description of physical processes.
Cieluch, Ewelina; Pietryga, Krzysztof; Sarewicz, Marcin; Osyczka, Artur
2010-02-01
Cytochrome c(1) of Rhodobacter (Rba.) species provides a series of mutants which change barriers for electron transfer through the cofactor chains of cytochrome bc(1) by modifying heme c(1) redox midpoint potential. Analysis of post-flash electron distribution in such systems can provide useful information about the contribution of individual reactions to the overall electron flow. In Rba. capsulatus, the non-functional low-potential forms of cytochrome c(1) which are devoid of the disulfide bond naturally present in this protein revert spontaneously by introducing a second-site suppression (mutation A181T) that brings the potential of heme c(1) back to the functionally high levels, yet maintains it some 100 mV lower from the native value. Here we report that the disulfide and the mutation A181T can coexist in one protein but the mutation exerts a dominant effect on the redox properties of heme c(1) and the potential remains at the same lower value as in the disulfide-free form. This establishes effective means to modify a barrier for electron transfer between the FeS cluster and heme c(1) without breaking disulfide. A comparison of the flash-induced electron transfers in native and mutated cytochrome bc(1) revealed significant differences in the post-flash equilibrium distribution of electrons only when the connection of the chains with the quinone pool was interrupted at the level of either of the catalytic sites by the use of specific inhibitors, antimycin or myxothiazol. In the non-inhibited system no such differences were observed. We explain the results using a kinetic model in which a shift in the equilibrium of one reaction influences the equilibrium of all remaining reactions in the cofactor chains. It follows a rather simple description in which the direction of electron flow through the coupled chains of cytochrome bc(1) exclusively depends on the rates of all reversible partial reactions, including the Q/QH2 exchange rate to/from the catalytic sites
Vogt, Natalja; Marochkin, Ilya I; Rykov, Anatolii N
2018-04-18
The accurate molecular structure of picolinic acid has been determined from experimental data and computed at the coupled cluster level of theory. Only one conformer with the O[double bond, length as m-dash]C-C-N and H-O-C[double bond, length as m-dash]O fragments in antiperiplanar (ap) positions, ap-ap, has been detected under conditions of the gas-phase electron diffraction (GED) experiment (Tnozzle = 375(3) K). The semiexperimental equilibrium structure, rsee, of this conformer has been derived from the GED data taking into account the anharmonic vibrational effects estimated from the ab initio force field. The equilibrium structures of the two lowest-energy conformers, ap-ap and ap-sp (with the synperiplanar H-O-C[double bond, length as m-dash]O fragment), have been fully optimized at the CCSD(T)_ae level of theory in conjunction with the triple-ζ basis set (cc-pwCVTZ). The quality of the optimized structures has been improved due to extrapolation to the quadruple-ζ basis set. The high accuracy of both GED determination and CCSD(T) computations has been disclosed by a correct comparison of structures having the same physical meaning. The ap-ap conformer has been found to be stabilized by the relatively strong NH-O hydrogen bond of 1.973(27) Å (GED) and predicted to be lower in energy by 16 kJ mol-1 with respect to the ap-sp conformer without a hydrogen bond. The influence of this bond on the structure of picolinic acid has been analyzed within the Natural Bond Orbital model. The possibility of the decarboxylation of picolinic acid has been considered in the GED analysis, but no significant amounts of pyridine and carbon dioxide could be detected. To reveal the structural changes reflecting the mesomeric and inductive effects due to the carboxylic substituent, the accurate structure of pyridine has been also computed at the CCSD(T)_ae level with basis sets from triple- to 5-ζ quality. The comprehensive structure computations for pyridine as well as for
Energy Technology Data Exchange (ETDEWEB)
Wang, Mingzhi [Hunan Normal University, Department of Physics, Institute of Physics, Changsha, Hunan (China); Hunan Normal University, Key Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of Education, Changsha, Hunan (China); Chen, Songbai; Jing, Jiliang [Hunan Normal University, Department of Physics, Institute of Physics, Changsha, Hunan (China); Hunan Normal University, Key Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of Education, Changsha, Hunan (China); Hunan Normal University, Synergetic Innovation Center for Quantum Effects and Applications, Changsha, Hunan (China)
2017-04-15
We present firstly the equation of motion for a test scalar particle coupling to the Einstein tensor in the Schwarzschild-Melvin black hole spacetime through the short-wave approximation. Through analyzing Poincare sections, the power spectrum, the fast Lyapunov exponent indicator and the bifurcation diagram, we investigate the effects of the coupling parameter on the chaotic behavior of the particles. With the increase of the coupling strength, we find that the motion of the coupled particle for the chosen parameters becomes more regular and order for the negative couple constant. While, for the positive one, the motion of the coupled particles first undergoes a series of transitions betweens chaotic motion and regular motion and then falls into horizon or escapes to spatial infinity. Our results show that the coupling brings about richer effects for the motion of the particles. (orig.)
Microscopic theory for coupled atomistic magnetization and lattice dynamics
Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.
2017-12-01
A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for
International Nuclear Information System (INIS)
Zhang Xuping; Mills, James K.; Cleghorn, William L.
2009-01-01
Modeling of multibody dynamics with flexible links is a challenging task, which not only involves the effect of rigid body motion on elastic deformations, but also includes the influence of elastic deformations on rigid body motion. This paper presents coupling characteristics of rigid body motions and elastic motions of a 3-PRR parallel manipulator with three flexible intermediate links. The intermediate links are modeled as Euler-Bernoulli beams with pinned-pinned boundary conditions based on the assumed mode method (AMM). Using Lagrange multipliers, the fully coupled equations of motions of the flexible parallel manipulator are developed by incorporating the rigid body motions with elastic motions. The mutual dependence of elastic deformations and rigid body motions are investigated from the analysis of the derived equations of motion. Open-loop simulation without joint motion controls and closed-loop simulation with joint motion controls are performed to illustrate the effect of elastic motion on rigid body motions and the coupling effect amongst flexible links. These analyses and results provide valuable insight to the design and control of the parallel manipulator with flexible intermediate links
Phase dynamics of oscillating magnetizations coupled via spin pumping
Taniguchi, Tomohiro
2018-05-01
A theoretical formalism is developed to simultaneously solve equation of motion of the magnetizations in two ferromagnets and the spin-pumping induced spin transport equation. Based on the formalism, a coupled motion of the magnetizations in a self-oscillation state is studied. The spin pumping is found to induce an in-phase synchronization of the magnetizations for the oscillation around the easy axis. For an out-of-plane self-oscillation around the hard axis, on the other hand, the spin pumping leads to an in-phase synchronization in a small current region, whereas an antiphase synchronization is excited in a large current region. An analytical theory based on the phase equation reveals that the phase difference between the magnetizations in a steady state depends on the oscillation direction, clockwise or counterclockwise, of the magnetizations.
Czech Academy of Sciences Publication Activity Database
Agrawal, Divya; Schröder, Detlef; Frech, C. M.
2011-01-01
Roč. 30, č. 13 (2011), s. 3579-3587 ISSN 0276-7333 Institutional research plan: CEZ:AV0Z40550506 Keywords : catalysis * C-C coupling * electrospray ionization * palladium * Suzuki-Miyaura coupling Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.963, year: 2011
Some aspects of fluid-structure coupling
International Nuclear Information System (INIS)
Kulak, R.F.
1982-01-01
The numerical simulation of nonlinear, transient fluid-structure interactions (FSI) is a current area of concern by researchers in various fields, including the field of nuclear reactor safety. This paper primarily discusses the formulation used in an algorithm that couples three-dimensional hydrodynamic and structural domains. The fluid domain is governed by the Navier-Stokes equations, and the structural domain is governed by the equations of nonlinear structural dynamics. Here, both the fluid and structure are discretized using finite elements. The fluid is discretized with eight-noded quasi-Eulerian hexahedrons and the structural components are represented by Lagrangian triangular plate elements. The semi-discretized equations of motion are solved using an explicit temporal integrator. The coupling is accomplished by satisfying interface mechanics. The structure imposes kinematic constraints to the moving fluid boundary, and the fluid in turn provides an external loading on the structure. At each interface node, normals are computed from the nodal basis functions of only the hydrodynamic nodes. By defining the interface normal in this manner, it becomes independent of the type of structural boundary (i.e. shell, plate, continuum etc.) and thus makes this aspect of the coupling independent of the structure type. Results for several problems are presented and these include a comparison between analytical results for a FSI problem and numerical predictions
International Nuclear Information System (INIS)
Yoon, Heonjun; Youn, Byeng D; Kim, Heung Soo
2016-01-01
As a compact and durable design concept, piezoelectric energy harvesting skin (PEH skin) has been recently proposed for self-powered electronic device applications. This study aims to develop an electromechanically-coupled analytical model of PEH skin considering the inertia and stiffness effects of a piezoelectric patch. Based on Kirchhoff plate theory, Hamilton’s principle is used to derive the electromechanically-coupled differential equation of motion. Due to the geometric discontinuity of the piezoelectric patch, the Rayleigh–Ritz method is applied to calculate the natural frequency and corresponding mode shapes. The electrical circuit equation is derived from Gauss’s law. Output voltage is estimated by solving the equation of motion and electrical circuit equation, simultaneously. For the purpose of evaluating the predictive capability, the results of the electromechanically-coupled analytical model are compared with those of the finite element method in a hierarchical manner. The outstanding merits of the electromechanically-coupled analytical model of PEH skin are three-fold: (1) consideration of the inertia and stiffness effects of the piezoelectric patches; (2) physical parameterization between the two-dimensional mechanical configuration and piezoelectric transduction; (3) manipulability of the twisting modes of a cantilever plate with a small aspect ratio. (paper)
Metric-like formalism for matter fields coupled to 3D higher spin gravity
Fujisawa, Ippei; Nakayama, Ryuichi
2014-12-01
The action integral for a matter system composed of 0- and 2-forms, C and Bμν, topologically coupled to 3D spin-3 gravity is considered first in the frame-like formalism. The field C satisfies an equation of motion, \\partial _{\\mu } \\, C+A_{\\mu } \\, C-C \\, \\bar{A}_{\\mu }=0, where Aμ and \\bar{A}_{\\mu } are the Chern-Simons gauge fields. With a suitable gauge fixing of a new local symmetry and diffeomorphism, only one component of Bμν, say Bϕr, remains non-vanishing and satisfies \\partial _{\\mu } \\, B_{\\phi r}+\\bar{A}_{\\mu } \\, B_{\\phi r}-B_{\\phi r} \\, A_{\\mu }=0. These equations are the same as those for 3D (free) Vasiliev scalars, C and \\tilde{C}. The spin connection is eliminated by solving the equation of motion for the total action, and it is shown that in the resulting metric-like formalism, (BC)2 interaction terms are induced because of the torsion. The world-volume components of the matter field, C0, Cμ and C(μν), are introduced by contracting the local-frame index of C with those of the inverse vielbeins, E_a^{\\mu } and E_a^{(\\mu \
International Nuclear Information System (INIS)
Kowalski, Karol; Valiev, Marat
2009-01-01
The recently introduced energy expansion based on the use of generating functional (GF) [K. Kowalski and P. D. Fan, J. Chem. Phys. 130, 084112 (2009)] provides a way of constructing size-consistent noniterative coupled cluster (CC) corrections in terms of moments of the CC equations. To take advantage of this expansion in a strongly interacting regime, the regularization of the cluster amplitudes is required in order to counteract the effect of excessive growth of the norm of the CC wave function. Although proven to be efficient, the previously discussed form of the regularization does not lead to rigorously size-consistent corrections. In this paper we address the issue of size-consistent regularization of the GF expansion by redefining the equations for the cluster amplitudes. The performance and basic features of proposed methodology are illustrated on several gas-phase benchmark systems. Moreover, the regularized GF approaches are combined with quantum mechanical molecular mechanics module and applied to describe the S N 2 reaction of CHCl 3 and OH - in aqueous solution.
Histamine headache; Headache - histamine; Migrainous neuralgia; Headache - cluster; Horton's headache; Vascular headache - cluster ... Doctors do not know exactly what causes cluster headaches. They ... (chemical in the body released during an allergic response) or ...
Czech Academy of Sciences Publication Activity Database
Vilhanová, B.; Václavík, Jiří; Artiglia, L.; Ranocchiari, M.; Togni, A.; van Bokhoven, J. A.
2017-01-01
Roč. 7, č. 5 (2017), s. 3414-3418 ISSN 2155-5435 Institutional support: RVO:61388963 Keywords : alkyne coupling * gold * heterogeneous catalysis * hypervalent iodine * subnanometer Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 10.614, year: 2016
Particle hole excitations coupled to complex states in heavy-ion collisions
International Nuclear Information System (INIS)
Jolos, R.V.; Schmidt, R.
1982-01-01
The excitation of uncorrelated 1p-1h states in one nucleus due to the action of the time-dependent mean field of the other nucleus was studied earlier. No statistical assumptions or average procedures were made. Such a mechanism can be responsible for an appreciable excitation of the two nuclei during the short approach phase of the reaction (E* approximately> 100 MeV). The reversibility of the equations of motion leads to a deexcitation of the initially stored excitation energy into that of the relative motion for later times. This feedback behaviour of the internal excitation energy which results in particular to the deexcitation of high energetic 1p-1h pairs is probably not realistic due to the coupling of this states to more complex states with high density. It is studied the influence of this coupling due to the residual interaction between the nucleons on the dynamics of two colliding heavy ions
A simple orbit-attitude coupled modelling method for large solar power satellites
Li, Qingjun; Wang, Bo; Deng, Zichen; Ouyang, Huajiang; Wei, Yi
2018-04-01
A simple modelling method is proposed to study the orbit-attitude coupled dynamics of large solar power satellites based on natural coordinate formulation. The generalized coordinates are composed of Cartesian coordinates of two points and Cartesian components of two unitary vectors instead of Euler angles and angular velocities, which is the reason for its simplicity. Firstly, in order to develop natural coordinate formulation to take gravitational force and gravity gradient torque of a rigid body into account, Taylor series expansion is adopted to approximate the gravitational potential energy. The equations of motion are constructed through constrained Hamilton's equations. Then, an energy- and constraint-conserving algorithm is presented to solve the differential-algebraic equations. Finally, the proposed method is applied to simulate the orbit-attitude coupled dynamics and control of a large solar power satellite considering gravity gradient torque and solar radiation pressure. This method is also applicable to dynamic modelling of other rigid multibody aerospace systems.
Shan, Mingqiu; Li, Sam Fong Yau; Yu, Sheng; Qian, Yan; Guo, Shuchen; Zhang, Li; Ding, Anwei
2018-01-01
Platycladi cacumen (dried twigs and leaves of Platycladus orientalis (L.) Franco) is a frequently utilized Chinese medicinal herb. To evaluate the quality of the phytomedcine, an ultra-performance liquid chromatographic method with diode array detection was established for chemical fingerprinting and quantitative analysis. In this study, 27 batches of P. cacumen from different regions were collected for analysis. A chemical fingerprint with 20 common peaks was obtained using Similarity Evaluation System for Chromatographic Fingerprint of Traditional Chinese Medicine (Version 2004A). Among these 20 components, seven flavonoids (myricitrin, isoquercitrin, quercitrin, afzelin, cupressuflavone, amentoflavone and hinokiflavone) were identified and determined simultaneously. In the method validation, the seven analytes showed good regressions (R ≥ 0.9995) within linear ranges and good recoveries from 96.4% to 103.3%. Furthermore, with the contents of these seven flavonoids, hierarchical clustering analysis was applied to distinguish the 27 batches into five groups. The chemometric results showed that these groups were almost consistent with geographical positions and climatic conditions of the production regions. Integrating fingerprint analysis, simultaneous determination and hierarchical clustering analysis, the established method is rapid, sensitive, accurate and readily applicable, and also provides a significant foundation for quality control of P. cacumen efficiently. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.
DEFF Research Database (Denmark)
Ackerman, Margareta; Ben-David, Shai; Branzei, Simina
2012-01-01
We investigate a natural generalization of the classical clustering problem, considering clustering tasks in which different instances may have different weights.We conduct the first extensive theoretical analysis on the influence of weighted data on standard clustering algorithms in both...... the partitional and hierarchical settings, characterizing the conditions under which algorithms react to weights. Extending a recent framework for clustering algorithm selection, we propose intuitive properties that would allow users to choose between clustering algorithms in the weighted setting and classify...
Czech Academy of Sciences Publication Activity Database
Bůžek, Daniel; Hynek, Jan; Kučeráková, Monika; Kirakci, Kaplan; Demel, Jan; Lang, Kamil
2016-01-01
Roč. 2016, č. 28 (2016), s. 4668-4673 ISSN 1434-1948 R&D Projects: GA ČR GA13-05114S; GA ČR GA15-12653S EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:61388980 ; RVO:68378271 Keywords : C–C coupling * Heterogeneous catalysis * Molybdenum * Palladium * Polymers Subject RIV: CA - Inorganic Chemistry ; CF - Physical ; Theoretical Chemistry (FZU-D) Impact factor: 2.444, year: 2016
Katz, R
1992-11-01
Cluster management is a management model that fosters decentralization of management, develops leadership potential of staff, and creates ownership of unit-based goals. Unlike shared governance models, there is no formal structure created by committees and it is less threatening for managers. There are two parts to the cluster management model. One is the formation of cluster groups, consisting of all staff and facilitated by a cluster leader. The cluster groups function for communication and problem-solving. The second part of the cluster management model is the creation of task forces. These task forces are designed to work on short-term goals, usually in response to solving one of the unit's goals. Sometimes the task forces are used for quality improvement or system problems. Clusters are groups of not more than five or six staff members, facilitated by a cluster leader. A cluster is made up of individuals who work the same shift. For example, people with job titles who work days would be in a cluster. There would be registered nurses, licensed practical nurses, nursing assistants, and unit clerks in the cluster. The cluster leader is chosen by the manager based on certain criteria and is trained for this specialized role. The concept of cluster management, criteria for choosing leaders, training for leaders, using cluster groups to solve quality improvement issues, and the learning process necessary for manager support are described.
The modified couple stress functionally graded Timoshenko beam formulation
International Nuclear Information System (INIS)
Asghari, M.; Rahaeifard, M.; Kahrobaiyan, M.H.; Ahmadian, M.T.
2011-01-01
In this paper, a size-dependent formulation is presented for Timoshenko beams made of a functionally graded material (FGM). The formulation is developed on the basis of the modified couple stress theory. The modified couple stress theory is a non-classic continuum theory capable to capture the small-scale size effects in the mechanical behavior of structures. The beam properties are assumed to vary through the thickness of the beam. The governing differential equations of motion are derived for the proposed modified couple-stress FG Timoshenko beam. The generally valid closed-form analytic expressions are obtained for the static response parameters. As case studies, the static and free vibration of the new model are respectively investigated for FG cantilever and FG simply supported beams in which properties are varying according to a power law. The results indicate that modeling beams on the basis of the couple stress theory causes more stiffness than modeling based on the classical continuum theory, such that for beams with small thickness, a significant difference between the results of these two theories is observed.
Coupled fermion-kink system in Jackiw-Rebbi model
International Nuclear Information System (INIS)
Amado, A.; Mohammadi, A.
2017-01-01
In this paper, we study Jackiw-Rebbi model, in which a massless fermion is coupled to the kink of λφ"4 theory through a Yukawa interaction. In the original Jackiw-Rebbi model, the soliton is prescribed. However, we are interested in the back-reaction of the fermion on the soliton besides the effect of the soliton on the fermion. Also, as a particular example, we consider a minimal supersymmetric kink model in (1 + 1) dimensions. In this case, the bosonic self-coupling, λ, and the Yukawa coupling between fermion and soliton, g, have a specific relation, g = √(λ/2). As the set of coupled equations of motion of the system is not analytically solvable, we use a numerical method to solve it self-consistently. We obtain the bound energy spectrum, bound states of the system and the corresponding shape of the soliton using a relaxation method, except for the zero mode fermionic state and threshold energies which are analytically solvable. With the aid of these results, we are able to show how the soliton is affected in general and supersymmetric cases. The results we obtain are consistent with the ones in the literature, considering the soliton as background. (orig.)
Generalized Curvature-Matter Couplings in Modified Gravity
Directory of Open Access Journals (Sweden)
Tiberiu Harko
2014-07-01
Full Text Available In this work, we review a plethora of modified theories of gravity with generalized curvature-matter couplings. The explicit nonminimal couplings, for instance, between an arbitrary function of the scalar curvature R and the Lagrangian density of matter, induces a non-vanishing covariant derivative of the energy-momentum tensor, implying non-geodesic motion and, consequently, leads to the appearance of an extra force. Applied to the cosmological context, these curvature-matter couplings lead to interesting phenomenology, where one can obtain a unified description of the cosmological epochs. We also consider the possibility that the behavior of the galactic flat rotation curves can be explained in the framework of the curvature-matter coupling models, where the extra terms in the gravitational field equations modify the equations of motion of test particles and induce a supplementary gravitational interaction. In addition to this, these models are extremely useful for describing dark energy-dark matter interactions and for explaining the late-time cosmic acceleration.
Inflaton decay and heavy particle production with negative coupling
International Nuclear Information System (INIS)
Greene, B.R.; Prokopec, T.; Roos, T.G.
1997-01-01
We study the decay of the inflaton in a general Z 2 xZ 2 symmetric two scalar theory. Since the dynamics of the system is dominated by states with large occupation numbers which admit a semiclassical description, the decay can be studied by solving the classical equations of motion on the lattice. Of particular interest is the case when the cross coupling between the inflaton and the second scalar field is negative, which is naturally allowed in many realistic models. While the inflaton decays via parametric resonance in the positive coupling case we find that for negative coupling there is a new mechanism of particle production which we call negative coupling instability. Because of this new mechanism the variances of the fields grow significantly larger before the production is shut off by the back reaction of the created particles, which could have important consequences for symmetry restoration by nonthermal phase transitions. We also find that heavy particles are produced much more efficiently with negative coupling, which is of prime importance for GUT baryogenesis. Using a simple toy model for baryogenesis and the results of our lattice simulations we show that for natural values of the cross coupling enough 10 14 GeV bosons are created to produce a baryon to entropy ratio consistent with observation. This is to be contrasted with the situation for positive coupling, where the value of the cross coupling required to produce such massive particles is technically unnatural. In addition to our numerical results we obtain analytical estimates for the maximum variances of the fields in an expanding universe for all cases of interest: massive and massless inflaton, positive and negative cross coupling, with and without significant self-interactions for the second field. copyright 1997 The American Physical Society
International Nuclear Information System (INIS)
Geraedts, J.M.P.
1983-01-01
Spectra of isotopically mixed clusters (dimers of SF 6 ) are calculated as well as transition frequencies. The result leads to speculations about the suitability of the laser-cluster fragmentation process for isotope separation. (Auth.)
... a role. Unlike migraine and tension headache, cluster headache generally isn't associated with triggers, such as foods, hormonal changes or stress. Once a cluster period begins, however, drinking alcohol ...
Nonlinear mode coupling in rotating stars and the r-mode instability in neutron stars
International Nuclear Information System (INIS)
Schenk, A.K.; Arras, P.; Flanagan, E.E.; Teukolsky, S.A.; Wasserman, I.
2002-01-01
We develop the formalism required to study the nonlinear interaction of modes in rotating Newtonian stars, assuming that the mode amplitudes are only mildly nonlinear. The formalism is simpler than previous treatments of mode-mode interactions for spherical stars, and simplifies and corrects previous treatments for rotating stars. At linear order, we elucidate and extend slightly a formalism due to Schutz, show how to decompose a general motion of a rotating star into a sum over modes, and obtain uncoupled equations of motion for the mode amplitudes under the influence of an external force. Nonlinear effects are added perturbatively via three-mode couplings, which suffices for moderate amplitude modal excitations; the formalism is easy to extend to higher order couplings. We describe a new, efficient way to compute the modal coupling coefficients, to zeroth order in the stellar rotation rate, using spin-weighted spherical harmonics. The formalism is general enough to allow computation of the initial trends in the evolution of the spin frequency and differential rotation of the background star. We apply this formalism to derive some properties of the coupling coefficients relevant to the nonlinear interactions of unstable r modes in neutron stars, postponing numerical integrations of the coupled equations of motion to a later paper. First, we clarify some aspects of the expansion in stellar rotation frequency Ω that is often used to compute approximate mode functions. We show that, in zero-buoyancy stars, the rotational modes (those modes whose frequencies vanish as Ω→0) are orthogonal to zeroth order in Ω. From an astrophysical viewpoint, the most interesting result of this paper is that many couplings of r modes to other rotational modes are small: either they vanish altogether because of various selection rules, or they vanish to lowest order in Ω or in compressibility. In particular, in zero-buoyancy stars, the coupling of three r modes is forbidden
Pearce, Iris
1985-01-01
Cluster headache is the most severe primary headache with recurrent pain attacks described as worse than giving birth. The aim of this paper was to make an overview of current knowledge on cluster headache with a focus on pathophysiology and treatment. This paper presents hypotheses of cluster headache pathophysiology, current treatment options and possible future therapy approaches. For years, the hypothalamus was regarded as the key structure in cluster headache, but is now thought to be pa...
Queiroz, Dayane Andrade
2015-01-01
Neste trabalho apresentamos as categorias cluster, que foram introduzidas por Aslak Bakke Buan, Robert Marsh, Markus Reineke, Idun Reiten e Gordana Todorov, com o objetivo de categoriíicar as algebras cluster criadas em 2002 por Sergey Fomin e Andrei Zelevinsky. Os autores acima, em [4], mostraram que existe uma estreita relação entre algebras cluster e categorias cluster para quivers cujo grafo subjacente é um diagrama de Dynkin. Para isto desenvolveram uma teoria tilting na estrutura triang...
Energy Technology Data Exchange (ETDEWEB)
Sanfilippo, Antonio P.; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.
2004-05-26
We present an approach to the disambiguation of cluster labels that capitalizes on the notion of semantic similarity to assign WordNet senses to cluster labels. The approach provides interesting insights on how document clustering can provide the basis for developing a novel approach to word sense disambiguation.
SHERSTIUK S.V.; POSYLAYEVA K.I.
2013-01-01
In the article there are the theoretical and methodological approaches to the nature and existence of the cluster. The cluster differences from other kinds of cooperative and integration associations. Was develop by scientific-practical recommendations for forming a competitive horticultur cluster.
Energy Technology Data Exchange (ETDEWEB)
Askari, Amir R.; Tahani, Masoud [Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of)
2015-05-15
This paper presents an analytical and size-dependent model for vibrational analysis of fully clamped rectangular microplates. Modified couple stress theory (MCST) and the Kirchhoff plate model are considered, and Hamilton's principle is employed to derive the size dependent equation of motion that accounts for the effect of residual stresses. The natural frequencies of the microplate are extracted analytically by extended Kantorovich method. The present findings are validated with the available results in the literature, and an excellent agreement is observed between them. In addition, a parametric study is conducted to demonstrate the significant effects of couple stress components on the natural frequencies of fully clamped microplates. The ratio of MCST natural frequencies to those obtained with classical theory depends only on the Poisson's ratio of the plate and is independent of the aspect ratio of the plate for cases with no residual stresses.
International Nuclear Information System (INIS)
Askari, Amir R.; Tahani, Masoud
2015-01-01
This paper presents an analytical and size-dependent model for vibrational analysis of fully clamped rectangular microplates. Modified couple stress theory (MCST) and the Kirchhoff plate model are considered, and Hamilton's principle is employed to derive the size dependent equation of motion that accounts for the effect of residual stresses. The natural frequencies of the microplate are extracted analytically by extended Kantorovich method. The present findings are validated with the available results in the literature, and an excellent agreement is observed between them. In addition, a parametric study is conducted to demonstrate the significant effects of couple stress components on the natural frequencies of fully clamped microplates. The ratio of MCST natural frequencies to those obtained with classical theory depends only on the Poisson's ratio of the plate and is independent of the aspect ratio of the plate for cases with no residual stresses.
Devi, Sushila; Brogi, B. B.; Ahluwalia, P. K.; Chand, S.
2018-06-01
Electronic transport through asymmetric parallel coupled quantum dot system hybridized between normal leads has been investigated theoretically in the Coulomb blockade regime by using Non-Equilibrium Green Function formalism. A new decoupling scheme proposed by Rabani and his co-workers has been adopted to close the chain of higher order Green's functions appearing in the equations of motion. For resonant tunneling case; the calculations of current and differential conductance have been presented during transition of coupled quantum dot system from series to symmetric parallel configuration. It has been found that during this transition, increase in current and differential conductance of the system occurs. Furthermore, clear signatures of negative differential conductance and negative current appear in series case, both of which disappear when topology of system is tuned to asymmetric parallel configuration.
Vibration Characteristics of Piezoelectric Microbeams Based on the Modified Couple Stress Theory
Directory of Open Access Journals (Sweden)
R. Ansari
2014-01-01
Full Text Available The vibration behavior of piezoelectric microbeams is studied on the basis of the modified couple stress theory. The governing equations of motion and boundary conditions for the Euler-Bernoulli and Timoshenko beam models are derived using Hamilton’s principle. By the exact solution of the governing equations, an expression for natural frequencies of microbeams with simply supported boundary conditions is obtained. Numerical results for both beam models are presented and the effects of piezoelectricity and length scale parameter are illustrated. It is found that the influences of piezoelectricity and size effects are more prominent when the length of microbeams decreases. A comparison between two beam models also reveals that the Euler-Bernoulli beam model tends to overestimate the natural frequencies of microbeams as compared to its Timoshenko counterpart.
Coupled spin and charge collective excitations in a spin polarized electron gas
International Nuclear Information System (INIS)
Marinescu, D.C.; Quinn, J.J.; Yi, K.S.
1997-01-01
The charge and longitudinal spin responses induced in a spin polarized quantum well by a weak electromagnetic field are investigated within the framework of the linear response theory. The authors evaluate the excitation frequencies for the intra- and inter-subband transitions of the collective charge and longitudinal spin density oscillations including many-body corrections beyond the random phase approximation through the spin dependent local field factors, G σ ± (q,ω). An equation-of-motion method was used to obtain these corrections in the limit of long wavelengths, and the results are given in terms of the equilibrium pair correlation function. The finite degree of spin polarization is shown to introduce coupling between the charge and spin density modes, in contrast with the result for an unpolarized system
Universal spectral signatures in pnictides and cuprates: the role of quasiparticle-pair coupling.
Sacks, William; Mauger, Alain; Noat, Yves
2017-11-08
Understanding the physical properties of a large variety of high-T c superconductors (SC), the cuprate family as well as the more recent iron-based superconductors, is still a major challenge. In particular, these materials exhibit the 'peak-dip-hump' structure in the quasiparticle density of states (DOS). The origin of this structure is explained within our pair-pair interaction (PPI) model: The non-superconducting state consists of incoherent pairs, a 'Cooper-pair glass' which, due to the PPI, undergoes a Bose-like condensation below T c to the coherent SC state. We derive the equations of motion for the quasiparticle operators showing that the DOS 'peak-dip-hump' is caused by the coupling between quasiparticles and excited pair states, or 'super-quasiparticles'. The renormalized SC gap function becomes energy-dependent and non retarded, reproducing accurately the experimental spectra of both pnictides and cuprates, despite the large difference in gap value.
Coupled wave equations theory of surface-enhanced femtosecond stimulated Raman scattering.
McAnally, Michael O; McMahon, Jeffrey M; Van Duyne, Richard P; Schatz, George C
2016-09-07
We present a coupled wave semiclassical theory to describe plasmonic enhancement effects in surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS). A key result is that the plasmon enhanced fields which drive the vibrational equation of motion for each normal mode results in dispersive lineshapes in the SE-FSRS spectrum. This result, which reproduces experimental lineshapes, demonstrates that plasmon-enhanced stimulated Raman methods provide unique sensitivity to a plasmonic response. Our derived SE-FSRS theory shows a plasmonic enhancement of |gpu|(2)ImχR(ω)gst (2)/ImχR(ω), where |gpu|(2) is the absolute square of the plasmonic enhancement from the Raman pump, χR(ω) is the Raman susceptibility, and gst is the plasmonic enhancement of the Stokes field in SE-FSRS. We conclude with a discussion on potential future experimental and theoretical directions for the field of plasmonically enhanced coherent Raman scattering.
DEFF Research Database (Denmark)
Gulati, Mukesh; Lund-Thomsen, Peter; Suresh, Sangeetha
2018-01-01
sell their products successfully in international markets, but there is also an increasingly large consumer base within India. Indeed, Indian industrial clusters have contributed to a substantial part of this growth process, and there are several hundred registered clusters within the country...... of this handbook, which focuses on the role of CSR in MSMEs. Hence we contribute to the literature on CSR in industrial clusters and specifically CSR in Indian industrial clusters by investigating the drivers of CSR in India’s industrial clusters....
Medvedovici, Andrei; Albu, Florin; Naşcu-Briciu, Rodica Domnica; Sârbu, Costel
2014-02-01
Discrimination power evaluation of UV-Vis and (±) electrospray ionization/mass spectrometric techniques, (ESI-MS) individually considered or coupled as detectors to reversed phase liquid chromatography (RPLC) in the characterization of Ginkgo Biloba standardized extracts, is used in herbal medicines and/or dietary supplements with the help of Fuzzy hierarchical clustering (FHC). Seventeen batches of Ginkgo Biloba commercially available standardized extracts from seven manufacturers were measured during experiments. All extracts were within the criteria of the official monograph dedicated to dried refined and quantified Ginkgo extracts, in the European Pharmacopoeia. UV-Vis and (±) ESI-MS spectra of the bulk standardized extracts in methanol were acquired. Additionally, an RPLC separation based on a simple gradient elution profile was applied to the standardized extracts. Detection was made through monitoring UV absorption at 220 nm wavelength or the total ion current (TIC) produced through (±) ESI-MS analysis. FHC was applied to raw, centered and scaled data sets, for evaluating the discrimination power of the method with respect to the origins of the extracts and to the batch to batch variability. The discrimination power increases with the increase of the intrinsic selectivity of the spectral technique being used: UV-Vis
Fluid-structure coupling in Lagrange-Lagrange and Euler-Lagrange descriptions
International Nuclear Information System (INIS)
Jones, A.V.
1981-01-01
Fluid-structure interaction problems are very common in the reactor safety field, examples being containment loading in LMFBR systems and the downcomer problem in LWRs. This article reviews the principal finite difference methodes employed for their solution. After a survey of the chief representations of the equations of motion of the fluid and structure and of their coupling, the Lagrange-Lagrange and Euler-Lagrange representations are examined in detail. The practical necessity of treating the structure in Lagrangian coordinates and the respective merits of the Lagrangian and Eulerian representations for the fluid are explained, both for coupling between continua and for coupling between a fluid and a thin shell. Detailed analyses of the stability and numerical dissipation of the Lagrange-Lagrange and Euler-Lagrange coupling techniques in a very simple one-dimensional problem are provided to supply indicators as to stability and dissipation in more complex multidimensional situations and to bring out the theoretical complexity of seemingly simple coupling algorithms. The article then presents some practical examples of coupled problems in which calculations can be compared with experiment, and concludes with a section on future trends in the field of fluid-structure coupling
Natural Frequncies of Coupled Blade-Bending and Shaft-Torsional Vibrations
Directory of Open Access Journals (Sweden)
B.O. Al-Bedoor
2007-01-01
Full Text Available In this study, the coupled shaft-torsional and blade-bending natural frequencies are investigated using a reduced order mathematical model. The system-coupled model is developed using the Lagrangian approach in conjunction with the assumed modes method to discretize the blade bending deflection. The model accounts for the blade stagger (setting angle, the system rotating speed and its induced stiffening effect. The coupled equations of motion are linearized based on the small deformation theory for the blade bending and shaft torsional deformation to enable calculation of the system natural frequencies for various combinations of system parameters. The obtained coupled eignvalue system is ready for use as a reference for comparison for larger size finite element simulations and for the use as a fast check on natural frequencies for the coupled blade bending and shaft torsional vibrations in the design and diagnostics processes. Some results on the predicted natural frequencies are graphically presented and discussed pertinent to the coupling controlling factors and their effects. In addition, the predicted coupled natural frequencies are validated using the Finite Element Commercial Package (Pro-Mechanica where good agreements are found.
Wagstaff, Kiri L.
2012-03-01
On obtaining a new data set, the researcher is immediately faced with the challenge of obtaining a high-level understanding from the observations. What does a typical item look like? What are the dominant trends? How many distinct groups are included in the data set, and how is each one characterized? Which observable values are common, and which rarely occur? Which items stand out as anomalies or outliers from the rest of the data? This challenge is exacerbated by the steady growth in data set size [11] as new instruments push into new frontiers of parameter space, via improvements in temporal, spatial, and spectral resolution, or by the desire to "fuse" observations from different modalities and instruments into a larger-picture understanding of the same underlying phenomenon. Data clustering algorithms provide a variety of solutions for this task. They can generate summaries, locate outliers, compress data, identify dense or sparse regions of feature space, and build data models. It is useful to note up front that "clusters" in this context refer to groups of items within some descriptive feature space, not (necessarily) to "galaxy clusters" which are dense regions in physical space. The goal of this chapter is to survey a variety of data clustering methods, with an eye toward their applicability to astronomical data analysis. In addition to improving the individual researcher’s understanding of a given data set, clustering has led directly to scientific advances, such as the discovery of new subclasses of stars [14] and gamma-ray bursts (GRBs) [38]. All clustering algorithms seek to identify groups within a data set that reflect some observed, quantifiable structure. Clustering is traditionally an unsupervised approach to data analysis, in the sense that it operates without any direct guidance about which items should be assigned to which clusters. There has been a recent trend in the clustering literature toward supporting semisupervised or constrained
International Nuclear Information System (INIS)
Schaeffer, R.
1987-01-01
The galaxy and cluster luminosity functions are constructed from a model of the mass distribution based on hierarchical clustering at an epoch where the matter distribution is non-linear. These luminosity functions are seen to reproduce the present distribution of objects as can be inferred from the observations. They can be used to deduce the redshift dependence of the cluster distribution and to extrapolate the observations towards the past. The predicted evolution of the cluster distribution is quite strong, although somewhat less rapid than predicted by the linear theory
Laser ionization of molecular clusters
International Nuclear Information System (INIS)
Desai, S.; Feigerle, C.S.
1995-01-01
Multiphoton ionization coupled with mass spectrometry was used to investigate molecular cluster distributions. Three examples will be discussed in this presentation. First, in studies of neat nitric oxide clusters, (NO) m , an interesting odd-even intensity alternation was observed and will be discussed in terms of electron-pairing considerations. In a separate study, the binary clusters comprising nitric oxide and methane preferentially form a stoichiometric cluster made up of repeating units of (NO) 2 CH 4 . These presumably represent a particularly strongly bound open-quotes van der Waalsclose quotes subunit. Finally, in similar studies of neat carbon disulfide clusters, (CS 2 ) m , additional photon absorption after the two-photon ionization step stimulates a series of intracluster ion-molecular reactions leading to formation of S m + and (CS) m + polymers, as well as intermediate species such as S m + (CS 2 ). This molecular cluster analogue of open-quotes laser snowclose quotes will be described in detail
Energy Technology Data Exchange (ETDEWEB)
Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2008-01-15
We study the thermal variations of the ferromagnetic spin-3/2 Blume-Emery-Griffiths (BEG) model with repulsive biquadratic coupling by using the lowest approximation of the cluster variation method (LACVM) in the absence and presence of the external magnetic field. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. The classification of the stable, metastable and unstable states is made by comparing the free energy values of these states. We also study the dynamics of the model by using the path probability method (PPM) with the point distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagrams in addition to the equilibrium phase diagrams in the (kT/J, K/J) and (kT/J, D/J) planes. It is found that the metastable phase diagrams always exist at the low temperatures, which are consistent with experimental and theoretical works.
International Nuclear Information System (INIS)
Keskin, Mustafa; Canko, Osman
2008-01-01
We study the thermal variations of the ferromagnetic spin-3/2 Blume-Emery-Griffiths (BEG) model with repulsive biquadratic coupling by using the lowest approximation of the cluster variation method (LACVM) in the absence and presence of the external magnetic field. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. The classification of the stable, metastable and unstable states is made by comparing the free energy values of these states. We also study the dynamics of the model by using the path probability method (PPM) with the point distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagrams in addition to the equilibrium phase diagrams in the (kT/J, K/J) and (kT/J, D/J) planes. It is found that the metastable phase diagrams always exist at the low temperatures, which are consistent with experimental and theoretical works
Quantum kinetic theory of metal clusters in an intense electromagnetic field
Directory of Open Access Journals (Sweden)
M.Bonitz
2004-01-01
Full Text Available A quantum kinetic theory for weakly inhomogeneous charged particle systems is derived within the framework of nonequilibrium Green's functions. The results are of relevance for valence electrons of metal clusters as well as for confined Coulomb systems, such as electrons in quantum dots or ultracold ions in traps and similar systems. To be specific, here we concentrate on the application to metal clusters, but the results are straightforwardly generalized. Therefore, we first give an introduction to the physics of correlated valence electrons of metal clusters in strong electromagnetic fields. After a brief overview on the jellium model and the standard density functional approach to the ground state properties, we focus on the extension of the theory to nonequilibrium. To this end a general gauge-invariant kinetic theory is developed. The results include the equations of motion of the two-time correlation functions, the equation for the Wigner function and an analysis of the spectral function. Here, the concept of an effective quantum potential is introduced which retains the convenient local form of the propagators. This allows us to derive explicit results for the spectral function of electrons in a combined strong electromagnetic field and a weakly inhomogeneous confinement potential.
Polarizable Density Embedding Coupled Cluster Method
DEFF Research Database (Denmark)
Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2018-01-01
by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...
Minku, Leandro L.
2017-10-06
Background: Software Effort Estimation (SEE) can be formulated as an online learning problem, where new projects are completed over time and may become available for training. In this scenario, a Cross-Company (CC) SEE approach called Dycom can drastically reduce the number of Within-Company (WC) projects needed for training, saving the high cost of collecting such training projects. However, Dycom relies on splitting CC projects into different subsets in order to create its CC models. Such splitting can have a significant impact on Dycom\\'s predictive performance. Aims: This paper investigates whether clustering methods can be used to help finding good CC splits for Dycom. Method: Dycom is extended to use clustering methods for creating the CC subsets. Three different clustering methods are investigated, namely Hierarchical Clustering, K-Means, and Expectation-Maximisation. Clustering Dycom is compared against the original Dycom with CC subsets of different sizes, based on four SEE databases. A baseline WC model is also included in the analysis. Results: Clustering Dycom with K-Means can potentially help to split the CC projects, managing to achieve similar or better predictive performance than Dycom. However, K-Means still requires the number of CC subsets to be pre-defined, and a poor choice can negatively affect predictive performance. EM enables Dycom to automatically set the number of CC subsets while still maintaining or improving predictive performance with respect to the baseline WC model. Clustering Dycom with Hierarchical Clustering did not offer significant advantage in terms of predictive performance. Conclusion: Clustering methods can be an effective way to automatically generate Dycom\\'s CC subsets.
International Nuclear Information System (INIS)
Romli
1997-01-01
Cluster analysis is the name of group of multivariate techniques whose principal purpose is to distinguish similar entities from the characteristics they process.To study this analysis, there are several algorithms that can be used. Therefore, this topic focuses to discuss the algorithms, such as, similarity measures, and hierarchical clustering which includes single linkage, complete linkage and average linkage method. also, non-hierarchical clustering method, which is popular name K -mean method ' will be discussed. Finally, this paper will be described the advantages and disadvantages of every methods
Everitt, Brian S; Leese, Morven; Stahl, Daniel
2011-01-01
Cluster analysis comprises a range of methods for classifying multivariate data into subgroups. By organizing multivariate data into such subgroups, clustering can help reveal the characteristics of any structure or patterns present. These techniques have proven useful in a wide range of areas such as medicine, psychology, market research and bioinformatics.This fifth edition of the highly successful Cluster Analysis includes coverage of the latest developments in the field and a new chapter dealing with finite mixture models for structured data.Real life examples are used throughout to demons
DEFF Research Database (Denmark)
Böcker, S.; Baumbach, Jan
2013-01-01
. The problem has been the inspiration for numerous algorithms in bioinformatics, aiming at clustering entities such as genes, proteins, phenotypes, or patients. In this paper, we review exact and heuristic methods that have been proposed for the Cluster Editing problem, and also applications......The Cluster Editing problem asks to transform a graph into a disjoint union of cliques using a minimum number of edge modifications. Although the problem has been proven NP-complete several times, it has nevertheless attracted much research both from the theoretical and the applied side...
Directory of Open Access Journals (Sweden)
Hamid M. Sedighi
Full Text Available This paper investigates the dynamic pull-in instability of vibrating micro-beams undergoing large deflection under electrosatically actuation. The governing equation of motion is derived based on the modified couple stress theory. Homotopy Perturbation Method is employed to produce the high accuracy approximate solution as well as the second-order frequency- amplitude relationship. The nonlinear governing equation of micro beam vibrations predeformed by an electric field includes both even and odd nonlinearities. The influences of basic non-dimensional parameters on the pull-in instability as well as the natural frequency are studied. It is demonstrated that two terms in series expansions are sufficient to produce high accuracy solution of the micro-structure. The accuracy of proposed asymptotic approach is validated via numerical results. The phase portrait of the system exhibits periodic and homoclinic orbits.
Yeh, Shu-Hao; Engel, Gregory S.; Kais, Sabre
Recently it has been suggested that the long-lived coherences in some photosynthetic pigment-protein systems, such as the Fenna-Matthews-Olson complex, could be attributed to the mixing of the pigments' electronic and vibrational degrees of freedom. In order to verify whether this is the case and to understand its underlying mechanism, a theoretical model capable of including both the electronic excitations and intramolecular vibrational modes of the pigments is necessary. Our model simultaneously considers the electronic and vibrational degrees of freedom, treating the system-environment interactions non-perturbatively by implementing the hierarchical equations of motion approach. Here we report the simulated two-dimensional electronic spectra of vibronically coupled molecular dimers to demonstrate how the electronic coherence lifetimes can be extended by borrowing the lifetime from the vibrational coherences. Funded by Qatar National Research Fund and Qatar Environment and Energy Research Institute.
Crépieux, A.; Sahoo, S.; Duong, T. Q.; Zamoum, R.; Lavagna, M.
2018-03-01
A theory is developed for the emission noise at frequency ν in a quantum dot in the presence of Coulomb interactions and asymmetric couplings to the reservoirs. We give an analytical expression for the noise in terms of the various transmission amplitudes. Including the inelastic scattering contribution, it can be seen as the analog of the Meir-Wingreen formula for the current. A physical interpretation is given on the basis of the transmission of one electron-hole pair to the concerned reservoir where it emits an energy after recombination. We then treat the interactions by solving the self-consistent equations of motion for the Green functions. The results for the noise derivative versus e V show a zero value until e V =h ν , followed by a Kondo peak in the Kondo regime, in good agreement with recent measurements in carbon nanotube quantum dots.