Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.;
2008-01-01
Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio......-DFT/B3LYP (0.27 and 0.44 eV, respectively), whereas TD-DFT/BP86 and TD-DFT/BHLYP are significantly less accurate. The energies of singlet states with double excitation character are generally overestimated by TD-DFT, whereas triplet state energies are systematically underestimated by the currently...
de Cerqueira Sobrinho, Antonio Moreira; de Andrade, Micael Dias; Nascimento, Marco Antônio Chaer; Malbouisson, Luiz Augusto Carvalho
2014-08-01
In this work, we propose new double-zeta atomic bases for the Li and Be atoms. These were obtained by applying the Hartree-Fock-Gauss generalized simulated annealing (GSA) method-a modified form of the GSA algorithm. The new bases were generated through optimization of the atomic electronic energy functional with regards to the linear combination of atomic orbitals-molecular orbital (LCAO-MO) coefficients, and exponent and contraction coefficients of the primitive Gaussian functions, simultaneously. These new bases were tested by performing calculations of the ground state energy of the Be atom, and the ground state energy and permanent electrical dipole moment of the LiH molecule, using the multi-reference Hartree-Fock (HF) configuration interaction method-a multi-reference method based on multiple HF solutions. In addition, multi-reference HF configuration interaction calculations were performed for the Be atom using the standard double-zeta, triple-zeta and polarized double-zeta bases. With the new double-zeta bases and with reduced multi-reference HF bases, it was possible to obtain lower energies than those obtained with the full configuration interaction calculations using the standard double-zeta bases and dipole moment values in close agreement with experimental values. PMID:25102937
Coe, J P
2015-01-01
We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, HCN, CH$_{3}$OH, CH$_{3}$F, HCl and NO using a 6-311G** basis. We also look at carbon monoxide with a stretched geometry and discuss the dependence of its results on the cutoff used. The Monte Carlo configuration interaction results are compared with EOM-CCSD values for X-ray emission and with experiment for X-ray absorption. Oscillator strengths are also computed and we quantify the multireference nature of the wavefunctions to suggest when approaches based on a single reference would be expected to be successful.
Chang, Cristian; Calzado, Carmen J.; Amor, Nadia Ben; Marin, Jose Sanchez; Maynau, Daniel
2012-09-01
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerations, but on the nature, σ or π, of the localised orbitals, which puts in evidence the generality of the approach.
Oyeyemi, Victor B; Krisiloff, David B; Keith, John A; Libisch, Florian; Pavone, Michele; Carter, Emily A
2014-01-28
Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs. PMID:25669533
Sivalingam, Kantharuban; Krupicka, Martin; Auer, Alexander A.; Neese, Frank
2016-08-01
Multireference (MR) methods occupy an important class of approaches in quantum chemistry. In many instances, for example, in studying complex magnetic properties of transition metal complexes, they are actually the only physically satisfactory choice. In traditional MR approaches, single and double excitations are performed with respect to all reference configurations (or configuration state functions, CSFs), which leads to an explosive increase of computational cost for larger reference spaces. This can be avoided by the internal contraction scheme proposed by Meyer and Siegbahn, which effectively reduces the number of wavefunction parameters to their single-reference counterpart. The "fully internally contracted" scheme (FIC) is well known from the popular CASPT2 approach. An even shorter expansion of the wavefunction is possible with the "strong contraction" (SC) scheme proposed by Angeli and Malrieu in their NEVPT2 approach. Promising multireference configuration interaction formulations (MRCI) employing internal contraction and strong contraction have been reported by several authors. In this work, we report on the implementation of the FIC-MRCI and SC-MRCI methodologies, using a computer assisted implementation strategy. The methods are benchmarked against the traditional uncontracted MRCI approach for ground and excited states of small molecules (N2, O2, CO, CO+, OH, CH, and CN). For ground states, the comparison includes the "partially internally contracted" MRCI based on the Celani-Werner ansatz (PC-MRCI). For the three contraction schemes, the average errors range from 2% to 6% of the uncontracted MRCI correlation energies. Excitation energies are reproduced with ˜0.2 eV accuracy. In most cases, the agreement is better than 0.2 eV, even in cases with very large differential correlation contributions as exemplified for the d-d and ligand-to-metal charge transfer transitions of a Cu [NH 3 ] 4 2 + model complex. The benchmark is supplemented with the
The multireference configuration-interaction (MR-CI) method is used to calculate the binding energy of the He dimer. The convergence of the binding energy to the configuration-set limit (full-CI) is followed by progressively extending the multireference configuration set. Two variants of the Pople size-extensivity correction are applied. The distance dependence of the corrections and hence the effect upon the binding energy turns out to be very small. The effect of orbital optimization is studied and it is shown that it is sufficient to optimize the orbitals used for the multireference space in an atomic multiconfiguration self-consistent field (MCSCF) calculation. In a basis of 50 atomic orbitals, the full-CI binding energy of -9.08 K can be reproduced to 0.00 K (0.02 K) in calculations using only 37 (27) reference configurations, built from the atomic 1s, 2s, 2p, and 3s natural orbitals. Using a very large basis, the 37-reference set gives a best binding energy of -10.87 K, in satisfactory agreement with Aziz's recent semiempirical result of -10.95 K. These findings suggest that the MR-CI method can be developed into an efficient tool for calculating accurate van der Waals interaction energies for larger systems
Kersten, J. A. F.; Booth, George H.; Alavi, Ali
2016-08-01
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.
Kersten, J A F; Booth, George H; Alavi, Ali
2016-08-01
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach. PMID:27497549
Yan Bing; Zhang Yu-Juan
2013-01-01
The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq+ (q ＞ 2) ions according to the present ab initio calculations.The calculated values for lst-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.
The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP3 through IP6
K-vacancy Auger states of Nq+ (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly in the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future
Kersten, Jennifer; Alavi, Ali
2016-01-01
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schr\\"odinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting `universal' explicitly correlated approaches that fit into the FCIQMC framework; the $[2]_{R12}$ method of Valeev {\\em et al.}, and the explicitly correlated canonical transcorrelation approach of Yanai {\\em et al}. The former is an {\\em a posteriori} internally-contracted perturbative approach, while the latter transforms the Hamiltonian prior to...
Ceron-Carrasco, Jose P., E-mail: jpceron@um.es [Departamento de Quimica Fisica, Universidad de Murcia, Campus de Espinardo, 30100 Murcia (Spain); Requena, Alberto, E-mail: rqna@um.es [Departamento de Quimica Fisica, Universidad de Murcia, Campus de Espinardo, 30100 Murcia (Spain); Marian, Christel M., E-mail: Christel.Marian@uni-duesseldorf.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University, Duesseldorf, Universitaetsstr. 1, D-40225 Duesseldorf (Germany)
2010-07-19
Graphical abstract: Quantum chemical calculations reveal a linear correlation between the intensity of the cis-band and the shape of {beta}-carotene isomers. - Abstract: The combined density functional theory and multireference configuration interaction method (DFT/MRCI) has been employed to explore the ground and low-lying electronically excited states of various {beta}-carotene monocis and dicis isomers. Although the excitation energies are generally somewhat underestimated by DFT/MRCI, the experimental trends are well reproduced and allow an interpretation of the main bands of the UV-Vis spectra. The optically bright signal is correctly assigned to S{sub 0}{yields}S{sub 2}, corresponding to the HOMO {yields} LUMO transition, whereas the so-called cis-band originates mainly from the S{sub 0}{yields}S{sub 4} transition and arises from HOMO-1 {yields} LUMO and HOMO {yields} LUMO+1 excitations. The calculations reveal a correlation between the oscillator strengths of these transitions and the C6-C6' distance thus explaining the effect of the molecular configuration on the shape of the UV-Vis spectra.
Our relativistic configuration-interaction (RCI) methodology has been extended to multireference cases, and improved to permit the construction of angular-momentum functions of arbitrary size, and to minimize the number of vectors needed with each configuration. We report RCI calculations on the fine (fs) and hyperfine (hfs) structure for the (d+s)3 J=0.5 and 1.5 levels of Zr II. The average fs error is 0.075 eV, and 17% for hfs, when compared to available experiment. These results indicate that it is possible to correctly position all levels of (d+s)n configurations in the transition-metal atoms
Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HC1(X1Σ+) molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell–Sorbie function, and they are used to accurately derive the spectroscopic parameters (De, D0, ωeχe, αe and Be). Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants D0, De, Re, ωe, ωeχe, αe and Be at this basis set are 4.4006 eV, 4.5845 eV, 0.12757 nm, 2993.33 cm−1, 52.6273 cm−1, 0.2981 cm−1 and 10.5841 cm−1, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schrödinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg–Klein–Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge. (atomic and molecular physics)
Gao Feng; Yang Chuan-Lu; Hu Zhen-Yan; Wang Mei-Shan
2007-01-01
The potential energy curves (PECs) of the ground state (3Π) and three low-lying excited states (1∑, 3∑,1Π) of CdSe dimer have been studied by emploging quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs,the vibrational levels of the four states are determined by solving the Schr(o)dinger equation of nuclear motion, and corresponding spectroscopic contants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the 3Π state, of which the dissociation asymptote is Cd(1S) + Se(3p), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm-1 above the ground state and the 3∑ state is the highest in the four calculated states.
Multireference explicitly correlated F12 theories
Shiozaki, Toru; Werner, Hans-Joachim
2013-03-01
We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.
Suter, H. U.; Huang, M.-B.; Engels, B.
1994-11-01
The hyperfine structures of the isoelectronic molecules CCO, CNN, and NCN in their triplet ground states (X 3Σ-) are investigated by means of ab initio methods. The infrared frequencies and geometries are determined and compared with experiment. Configuration selected multireference configuration interaction calculations in combination with perturbation theory to correct the wave function (MRD-CI/BK) employing extended atomic orbital (AO) basis sets yielded very accurate hyperfine properties. The theoretical values for CCO are in excellent agreement with the experimental values determined by Smith and Weltner [J. Chem. Phys. 62, 4592 (1975)]. For CNN, the first assignment of Smith and Weltner for the two nitrogen atoms has to be changed. A qualitative discussion of the electronic structure discloses no simple relation between the structure of the singly occupied orbitals and the measured hyperfine coupling constants. Vibrational effects were found to be of little importance.
Peng, Yi-Geng [Department of Modern Physics, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Wu, Yong, E-mail: wu-yong@iapcm.ac.cn; Wang, Jian-Guo [Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Zhu, Lin-Fan [Department of Modern Physics, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Song Bin [School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062 (China); Max Planck Institute for the Structure and Dynamics of Matter (MPSD) and Center for Free-Electron Laser Science (CFEL), 22761 Hamburg (Germany); Liebermann, H.-P.; Buenker, R. J. [Fachbereich C-Mathematik und Naturwissenschaften, BergischeUniversität Wuppertal, D-42097 Wuppertal (Germany)
2016-02-07
K-vacancy Auger states of N{sup q+} (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly in the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future.
Theoretical investigation of low-lying electronic states and B3Σ−u−X3Σ−g transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ−S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σ−u sates and repulsive 1Πu, 5Πu states have been made to interpret the predissociation mechanisms of the B3Σ−u state. The lifetimes of B3Σ−u (ν = 0 ∼ 6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values. (atomic and molecular physics)
Risk-based configuration control
The presentation discusses the following issues: The Configuration Control; The Risk-based Configuration Control (during power operation mode, and during shutdown mode). PSA requirements. Use of Risk-based Configuration Control System. Configuration Management (basic elements, benefits, information requirements)
Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael
2015-06-28
The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future. PMID:26018044
Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Wüllen, Christoph van [Fachbereich Chemie and Forschungszentrum OPTIMAS, Technical University of Kaiserslautern, Erwin-Schrödinger-Straße 52, 67663 Kaiserslautern (Germany)
2015-03-07
We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the
Zhang Jin-Ping; Cheng Xin-Lu; Zhang Hong; Yang Xiang-Dong
2011-01-01
Three low-lying electronic states (X1∑+, a3∑+, and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(X1∑+, a3∑+, A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeXe, αe, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schr(o)dinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(X1∑+, a3∑+, A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0)for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.
Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi
2015-11-10
We present an extended implementation of the multireference configuration interaction (MRCI) method combined with the quantum-chemical density matrix renormalization group (DMRG). In the previous study, we introduced the combined theory, referred to as DMRGMRCI, as a method to calculate high-level dynamic electron correlation on top of the DMRG wave function that accounts for active-space (or strong) correlation using a large number of active orbitals. The DMRG-MRCI method is built on the full internal-contraction scheme for the compact reference treatment and on the cumulant approximation for the treatment of the four-particle rank reduced density matrix (4-RDM). The previous implementation achieved the MRCI calculations with the active space (24e,24o), which are deemed the record largest, whereas the inherent Nact 8 × N complexity of computation was found a hindrance to using further large active space. In this study, an extended optimization of the tensor contractions is developed by explicitly incorporating the rank reduction of the decomposed form of the cumulant-approximated 4-RDM into the factorization. It reduces the computational scaling (to Nact7 × N) as well as the cache-miss penalty associated with direct evaluation of complex cumulant reconstruction. The present scheme, however, faces the increased complexity of factorization patterns for optimally implementing the tensor contraction terms involving the decomposed 4-RDM objects. We address this complexity using the enhanced symbolic manipulation computer program for deriving and coding programmable equations. The new DMRG-MRCI implementation is applied to the determination of the stability of the iron(IV)-oxo porphyrin relative to the iron(V) electronic isomer (electromer) using the active space (29e,29o) (including four second d-shell orbitals of iron) with triple-ζ-quality atomic orbital basis sets. The DMRG-cu(4)-MRCI+Q model is shown to favor the triradicaloid iron(IV)-oxo state as the lowest
Multireference Coupled Cluster Ansatz
Jeziorski, Bogumil
2010-01-01
Abstract The origin of the multireference coupled cluster Ansatz for the wave function and the wave operator, discovered in Quantum Theory Project in 1981, is presented from the historical perspective. Various methods of obtaining the cluster amplitudes - both state universal and state selective are critically reviewed and further prospects of using the multireference coupled cluster Ansatz in electronic structure theory are briefly discussed.
Relativistic internally contracted multireference electron correlation methods
Shiozaki, Toru
2015-01-01
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate electronic structure of molecules containing transition-metal and heavy elements. Our derivation and implementation of ic-MRCI and CASPT2 are based on an automatic code generator that translates second-quantized ans\\"atze to tensor-based equations, and to efficient computer code. NEVPT2 is derived and implemented manually. The rovibrational transition energies and absorption spectra of HI and TlH are presented to demonstrate the accuracy of these methods.
Risk-based configuration management
Risk-based configuration management is an important research area of using PSA technology to evaluate and improve the Technical Specification Requirements of nuclear power plant. Some aspects on risk-based configuration management are discussed, including evaluation methods, risk acceptance criteria and essential elements which should be paid attention to during the management process. And results of the case study based on a real nuclear power plant are presented
Context based configuration management system
Gawdiak, Yuri O. (Inventor); Gurram, Mohana M. (Inventor); Maluf, David A. (Inventor); Mederos, Luis A. (Inventor)
2010-01-01
A computer-based system for configuring and displaying information on changes in, and present status of, a collection of events associated with a project. Classes of icons for decision events, configurations and feedback mechanisms, and time lines (sequential and/or simultaneous) for related events are displayed. Metadata for each icon in each class is displayed by choosing and activating the corresponding icon. Access control (viewing, reading, writing, editing, deleting, etc.) is optionally imposed for metadata and other displayed information.
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
Demel, Ondřej; Pittner, Jiří
2015-01-01
Roč. 11, č. 7 (2015), s. 3104-3114. ISSN 1549-9618 R&D Projects: GA ČR GAP208/11/2222; GA ČR(CZ) GJ15-00058Y Institutional support: RVO:61388955 Keywords : ELECTRON CORRELATION METHODS * BRILLOUIN-WIGNER * CONFIGURATION-INTERACTION Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.498, year: 2014
Zhang, Xiaomei; Liang, Guiying; Li, Rui; Shi, Dandan; Liu, Yuchen; Liu, Xueshen; Xu, Haifeng, E-mail: xuhf@jlu.edu.cn; Yan, Bing, E-mail: yanbing@jlu.edu.cn
2014-10-31
Highlights: • The excited states of CdH{sup +} have been studied by multi-configuration wavefunctions. • The SOC effect on CdH{sup +} is accounted for via state interaction method. • Our spectroscopic results support the early experimental data. • The PDMs and SO matrix elements reveal the abrupt changes at R{sub ACP}. • The abrupt changes are explained with the aid of the wavefunctions. - Abstract: Ab initio calculations on CdH{sup +} cation have been performed with the high-level relativistic MRCI + Q method. The potential energy curves of seven low-lying Λ–S states, correlated with the dissociation limits Cd{sup +}({sup 2}S{sub g}) + H({sup 2}S{sub g}), Cd({sup 1}S{sub g}) + H{sup +}({sup 1}S{sub g}), and Cd{sup +}({sup 2}P{sub u}) + H({sup 2}S{sub g}), are computed. And the accurate spectroscopic constants of the bound Λ–S are determined. The permanent dipole moments (PDMs) of Λ–S states as well as the spin–orbit matrix elements are evaluated. The results indicate that the abrupt changes of PDMs and the spin–orbit matrix elements are attributed to the change of the electronic configurations at the avoided crossing point. After considering the spin–orbit coupling (SOC) effect, the 12 Ω states generated from the Λ–S states are investigated. It is indicated that the SOC effect is substantial for CdH{sup +}, leading to the double-well potential of (3)0{sup +} state. Finally, the transition properties of several transitions are reported, including the transition dipole moments, Franck–Condon factors, and radiative lifetimes.
Highlights: • The excited states of CdH+ have been studied by multi-configuration wavefunctions. • The SOC effect on CdH+ is accounted for via state interaction method. • Our spectroscopic results support the early experimental data. • The PDMs and SO matrix elements reveal the abrupt changes at RACP. • The abrupt changes are explained with the aid of the wavefunctions. - Abstract: Ab initio calculations on CdH+ cation have been performed with the high-level relativistic MRCI + Q method. The potential energy curves of seven low-lying Λ–S states, correlated with the dissociation limits Cd+(2Sg) + H(2Sg), Cd(1Sg) + H+(1Sg), and Cd+(2Pu) + H(2Sg), are computed. And the accurate spectroscopic constants of the bound Λ–S are determined. The permanent dipole moments (PDMs) of Λ–S states as well as the spin–orbit matrix elements are evaluated. The results indicate that the abrupt changes of PDMs and the spin–orbit matrix elements are attributed to the change of the electronic configurations at the avoided crossing point. After considering the spin–orbit coupling (SOC) effect, the 12 Ω states generated from the Λ–S states are investigated. It is indicated that the SOC effect is substantial for CdH+, leading to the double-well potential of (3)0+ state. Finally, the transition properties of several transitions are reported, including the transition dipole moments, Franck–Condon factors, and radiative lifetimes
Knowledge Based Product Configuration - a documentatio tool for configuration projects
Hvam, Lars; Malis, Martin
2003-01-01
lot of knowledge isput into these systems and many domain experts are involved. This calls for an effective documentation system in order to structure this knowledge in a way that fits to the systems. Standard configuration systems do not support this kind of documentation. The chapter deals with the...... development of a Lotus Notes application that serves as a knowledge based documentation tool for configuration projects. A prototype has been developed and tested empirically in an industrial case-company. It has proved to be a succes....
Multireference Character for 4d Transition Metal-Containing Molecules.
Wang, Jiaqi; Manivasagam, Sivabalan; Wilson, Angela K
2015-12-01
Four diagnostic criteria have been examined to identify the suitability of single-reference wave function-based quantum chemistry methods for a set of 118 4d transition metal species. These diagnostics include the weight of the leading configuration of the CASSCF wave function, C0(2); the Frobenius norm of the coupled cluster amplitude vector related to single excitations, T1; the matrix 2-norm of the coupled cluster T1 amplitude vector arising from coupled cluster calculations, D1; and the percent total atomization energy, %TAE, corresponding to a relationship between energies determined with CCSD and CCSD(T) calculations. New criteria, namely, T1 ≥ 0.045, D1 ≥ 0.120, and %TAE ≥ 10%, are herein proposed as a gauge for 4d transition metal-containing molecules to predict the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties. PMID:26642991
β -decay study within multireference density functional theory and beyond
Konieczka, M.; Bączyk, P.; Satuła, W.
2016-04-01
A pioneering study of Gamow-Teller (GT) and Fermi matrix elements (MEs) using no-core-configuration-interaction formalism rooted in multireference density functional theory is presented. After a successful test performed for 6He→6Liβ decay, the model is applied to compute MEs in the s d - and p f -shell T =1 /2 mirror nuclei. The calculated GT MEs and the isospin-symmetry-breaking corrections to the Fermi branch are found to be in very good agreement with shell-model predictions in spite of fundamental differences between these models concerning model space, treatment of correlations, or inclusion of a core. This result indirectly supports the two-body-current-based scenarios behind the quenching of the axial-vector coupling constant.
(Re)configuration based on model generation
Friedrich, Gerhard; Falkner, Andreas A; Haselböck, Alois; Schenner, Gottfried; Schreiner, Herwig; 10.4204/EPTCS.65.3
2011-01-01
Reconfiguration is an important activity for companies selling configurable products or services which have a long life time. However, identification of a set of required changes in a legacy configuration is a hard problem, since even small changes in the requirements might imply significant modifications. In this paper we show a solution based on answer set programming, which is a logic-based knowledge representation formalism well suited for a compact description of (re)configuration problems. Its applicability is demonstrated on simple abstractions of several real-world scenarios. The evaluation of our solution on a set of benchmark instances derived from commercial (re)configuration problems shows its practical applicability.
Constraint-based specifications for system configuration
Hewson, John Aubrey
2013-01-01
Declarative, object-oriented configuration management systems are widely used, and there is a desire to extend such systems with automated analysis and decision-making. This thesis introduces a new formulation for configuration management problems based on the tools and techniques of constraint programming, which enables automated decision-making. We present ConfSolve, an object-oriented declarative configuration language, in which logical constraints on a system can be spec...
Ishikawa, Y; Santana, J A; Trabert, E
2009-09-30
A recently developed relatistic multireference many-body perturbation theory based on multireference configuration-interaction wavefunctions as zeroth order wavefunctions is outlined. The perturbation theory employs a general class of configuration-interaction wve functions as reference functions, and thus is applciable to multiple open valence shell systems with near degeneracy of a manifold of strongly interacting configurations. Multireference many-body perturbation calculations are reported for the ground and excited states of chlorine-like Fe X in which the near degeneracy of a manifold of strongly interacting configurations mandates a multireference treatment. Term energies of a total of 83 excited levels arising from the 3s{sup 2}3p{sup 5}, 3s3p{sup 6}, 3s{sup 2}3p{sup 4}3d, 3s3p{sup 5}3d, and 3s{sup 2}3p{sup 3}3d{sup 2} configurations of the ion are evaluated to high accuracy. Transition rates associated with E1/M1/E2/M2/E3 radiative decays and lifetimes of a number of excited levels are calculated and compared with laboratory measurements to critically evaluate recent experiments.
Evolutionary algorithm based configuration interaction approach
Chakraborty, Rahul
2016-01-01
A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comprises of initiation, propagation and termination steps, where the propagation step is performed with cloning, mutation and cross-over, taking inspiration from genetic algorithm. We have tested its accuracy in 1D Hubbard problem and a molecular system (symmetric bond breaking of water molecule). We have tested two different fitness functions based on energy of the determinants and the CI coefficients of determinants. We find that the absolute value of CI coefficients is a more suitable fitness function when combined with a fixed selection scheme.
XVCL: XML-based Variant Configuration Language
Jarzabek, Stan; Basset, Paul; Zhang, Hongyu; Zhang, Weishan
XVCL (XML-based Variant Configuration Language) is a meta-programming technique and tool that provides effective reuse mechanisms. XVCL is an open source software developed at the National University of Singapore. Being a modern and versatile version of Bassett's frames, a technology that has...
Configuration based Collisional-Radiative Model including configuration interaction
Busquet, Michel
2007-11-01
Atomic levels mixing through Configuration Interaction (CI) yields important effects. It transfers oscillator strengthes from allowed lines to forbidden lines, and produces strong shift and broadening of line arrays, although the total emissivity is almost insensitive to CI, being proportional to the average wave number. However for hi Z material, like Xe or Sn (potential xuv-ray source for micro-lithography), a non-LTE calculation accounting for all relevant levels wiill be untractable with billions of states. The model we constructed, CAVCRM (caf'e-crème), is a non-LTE C.R.M. where states are configurations but it includes C.I. to give full richness of spectral quantities, using the latest version of the HULLAC-v9 suite of codes and our newly developped algorithm for large set of states with as many as 50,000 states [1]. [1] M.Klapisch et al, this conference
Accurate multireference study of Si3 electronic manifold
Goncalves, Cayo Emilio Monteiro; Braga, Joao Pedro
2016-01-01
Since it has been shown that the silicon trimer has a highly multi-reference character, accurate multi-reference configuration interaction calculations are performed to elucidate its electronic manifold. Emphasis is given to the long range part of the potential, aiming to understand the atom-diatom collisions dynamical aspects, to describe conical intersections and important saddle points along the reactive path. Potential energy surface main features analysis are performed for benchmarking, and highly accurate values for structures, vibrational constants and energy gaps are reported, as well as the unpublished spin-orbit coupling magnitude. The results predict that inter-system crossings will play an important role in dynamical simulations, specially in triplet state quenching, making the problem of constructing a precise potential energy surface more complicated and multi-layer dependent. The ground state is predicted to be the singlet one, but since the singlet-triplet gap is rather small (2.448 kJ/mol) bo...
Risk-based systems configuration monitoring system
The paper presents the work done in the frame of the Research Contract No. 6993/RB - ''Risk based systems configuration monitoring system'' part of the coordinated programme ''Development of safety related expert systems''. The aim of this contract was to develop the prototype of an expert system based on PSA technology to be use for controlling the plant systems configuration taking into account the risk. The software prototype implementation was done using Visual Basic language, under Windows environment. The implemented prototype has the following features: store data/knowledge about components and human factor; store data/knowledge about the plant system and systems components, providing facilities to modify/search data/knowledge, based on the general knowledge; generate the logic model of the system; provide minimal cut sets and path sets determination; provide information to be used by the user for configuration risk management; provide user friendly interface (graphical interface under windows). The prototype can be independently used as an operator support system or for other on-line or off-line applications. After the testing of the prototype, some of the conclusions are: the developed software can be one of the most useful tools to be used by designers, PSA analysts, operators and regulatory for evaluation of the safety and reliability of the plant systems; the structure of the General Knowledge Base included into the prototype offers the possibility to combine knowledge introduced by different users. This feature can be the basis for the development of a knowledge acquisition system; the developed software and methodology can offer the basis for the risk-based data collection system development. (author). 12 refs, 30 figs
Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank
2016-03-01
Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling "partially contracted" NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient "electron pair prescreening" that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison
Base drag prediction on missile configurations
Moore, F. G.; Hymer, T.; Wilcox, F.
1993-01-01
New wind tunnel data have been taken, and a new empirical model has been developed for predicting base drag on missile configurations. The new wind tunnel data were taken at NASA-Langley in the Unitary Wind Tunnel at Mach numbers from 2.0 to 4.5, angles of attack to 16 deg, fin control deflections up to 20 deg, fin thickness/chord of 0.05 to 0.15, and fin locations from 'flush with the base' to two chord-lengths upstream of the base. The empirical model uses these data along with previous wind tunnel data, estimating base drag as a function of all these variables as well as boat-tail and power-on/power-off effects. The new model yields improved accuracy, compared to wind tunnel data. The new model also is more robust due to inclusion of additional variables. On the other hand, additional wind tunnel data are needed to validate or modify the current empirical model in areas where data are not available.
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing fully variational two-component (2c) multi-reference configuration interaction singles and doubles (MRCISD) method. The proposed scheme follows related implementations of quasi-degenerate perturbation theory (QDPT) model space techniques. Our model space is built either from uncontracted, large-scale scalar relativistic MRCISD wavefunctions or based on the scalar-relativistic solutions of the linear-response-theory-based multi-configurational averaged quadratic coupled cluster method (LRT-MRAQCC). The latter approach allows for a consistent, approximatively size-consistent and size-extensive treatment of spin-orbit coupling. The approach is described in detail and compared to a number of related techniques. The inherent accuracy of the QDPT approach is validated by comparing cuts of the potential energy surfaces of acrolein and its S, Se, and Te analoga with the corresponding data obtained from matching fully variational spin-orbit MRCISD calculations. The conceptual availability of approximate analytic gradients with respect to geometrical displacements is an attractive feature of the 2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure optimization and ab inito molecular dynamics simulations
Mai, Sebastian; Marquetand, Philipp; González, Leticia [Institute of Theoretical Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna (Austria); Müller, Thomas, E-mail: th.mueller@fz-juelich.de [Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich, 52425 Jülich (Germany); Plasser, Felix [Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany); Lischka, Hans [Institute of Theoretical Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna (Austria); Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061 (United States)
2014-08-21
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing fully variational two-component (2c) multi-reference configuration interaction singles and doubles (MRCISD) method. The proposed scheme follows related implementations of quasi-degenerate perturbation theory (QDPT) model space techniques. Our model space is built either from uncontracted, large-scale scalar relativistic MRCISD wavefunctions or based on the scalar-relativistic solutions of the linear-response-theory-based multi-configurational averaged quadratic coupled cluster method (LRT-MRAQCC). The latter approach allows for a consistent, approximatively size-consistent and size-extensive treatment of spin-orbit coupling. The approach is described in detail and compared to a number of related techniques. The inherent accuracy of the QDPT approach is validated by comparing cuts of the potential energy surfaces of acrolein and its S, Se, and Te analoga with the corresponding data obtained from matching fully variational spin-orbit MRCISD calculations. The conceptual availability of approximate analytic gradients with respect to geometrical displacements is an attractive feature of the 2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure optimization and ab inito molecular dynamics simulations.
In this paper, we have exploited the recently developed state-specific multi-reference coupled electron-pair approximation (SS-MRCEPA) like methods for computing the electrostatic response properties. The SS-MRCEPA methods are formulated on complete active space reference functions and the required energies are computed via the diagonalization of an effective operator within this space. The SS-MRCEPA theories are size-consistent and size-extensive. They are very efficient for treating quasidegeneracy of varying extent and for bypassing the intruder problem. The efficacy of the methods is illustrated via the computation of the static dipole moment and polarizability of the ground state and the corresponding first excited state of the trapezoidal H4 model (H4) as well as the lowest two singlet states of the CH2 system using perturbed orbitals generated via the finite-field strategy, a numerically oriented static response approach
We propose a multireference linearized coupled cluster theory using matrix product states (MPSs-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration interaction singles and doubles, for a wide variety of electronic Hamiltonians. These range from first-row dimers at equilibrium and stretched geometries to highly multireference systems such as the chromium dimer and lattice models such as periodic two-dimensional 1-band and 3-band Hubbard models. The MPS-LCC theory shows a speed up of several orders of magnitude over the usual Density Matrix Renormalization Group (DMRG) algorithm while delivering energies in excellent agreement with converged DMRG calculations. Also, in all the benchmark calculations presented here, MPS-LCC outperformed the commonly used multi-reference quantum chemistry methods in some cases giving energies in excess of an order of magnitude more accurate. As a size-extensive method that can treat large active spaces, MPS-LCC opens up the use of multireference quantum chemical techniques in strongly correlated ab initio Hamiltonians, including two- and three-dimensional solids
Generic configuration stellarator based on several concentric Fourier windings
Queral, Vicente
2016-01-01
Stellarators commonly comprise different sets of coils to produce diverse magnetic configurations. However, the diversity of possible configurations in a single device is usually rather limited. The achievement of a broad variety of magnetic configurations might be valuable for some purposes, for example, to assay the effect of the magnetic configuration on turbulent transport. Thus, a method is created to systematically define sets of modular coils located on concentric toroidal winding surfaces. The method is based on the expression of a Last Closed Flux Surface (LCFS) by Fourier coefficients in cylindrical coordinates and consists in the definition of successive windings located on equidistant concentric winding surfaces, each winding such that produces a magnetic field which, when added to the magnetic field generated by a sole base winding that generates a base magnetic configuration, produces a magnetic configuration whose LCFS is defined by the Fourier coefficients of the base magnetic configuration pl...
Classifier based on support vector machine for JET plasma configurations
The last flux surface can be used to identify the plasma configuration of discharges. For automated recognition of JET configurations, a learning system based on support vector machines has been developed. Each configuration is described by 12 geometrical parameters. A multiclass system has been developed by means of the one-versus-the-rest approach. Results with eight simultaneous classes (plasma configurations) show a success rate close to 100%.
Lipparini, Filippo; Gauss, Jürgen
2016-09-13
We present an implementation of the complete active space-self-consistent field (CASSCF) method specifically designed to be used in four-component scalar relativistic calculations based on the spin-free Dirac-Coulomb (SFDC) Hamiltonian. Our implementation takes full advantage of the properties of the SFDC Hamiltonian that allow us to use real algebra and to exploit point-group and spin symmetry to their full extent while including in a rigorous way scalar relativistic effects in the treatment. The SFDC-CASSCF treatment is more expensive than its non-relativistic counterpart only in the orbital optimization step, while exhibiting the same computational cost for the rate-determining full configuration interaction part. The numerical aspects are discussed, and the capabilities of the SFDC-CASSCF methodology are demonstrated through a pilot application. PMID:27464026
Developing a Matrix Based Sales Configurator for Modular Product
Antti Huuskonen
2013-01-01
For several years, the structuring approaches for modular product families have been developed in industry. The modularization leads often to the use of configurator, which is a computer application used to manage the relations of modules, connections and rules between different customer segments. Configurator brings benefits to the whole delivery process, by removing the information gaps from which are needed in the product order. Matrix based sales configurator can make order delivery proce...
Research on Web-Based Product Structure and Configuration Management
CHENJi-zhong; TIANLing; XUXiao-hui
2004-01-01
An enhanced system architecture of Web-based product structure and configuration management system along with its, functions are is presented. The key techniques, such as construction of object models of product structure and product configuration, hybrid approach method in product configuration management, sharing and integration of heterogeneous product data, integration with other sub-systems, are discussed too. A prototype system is developed by J2EE technology.
CASE-BASED PRODUCT CONFIGURATION AND REUSE IN MASS CUSTOMIZATION
Wang Shiwei; Tan Jianrong; Zhang Shuyou; Wang Xin; He Chenqi
2004-01-01
The increasing complexity and size of configuration knowledge bases requires the provision of advanced methods supporting the development of the actual configuration process and design reuse.A new framework to find a feasible and practical product configuration method is presented in mass customization.The basic idea of the approach is to integrate case-based reasoning (CBR) with a constraint satisfaction problem(CSP).The similarity measure between a crisp and range is also given,which is common in case retrieves.Based on the configuration model,a product platform and customer needs,case adaptation is carried out with the repair-based algorithm.Lastly,the methodology in the elevator configuration design domain is tested.
Study of operational risk-based configuration control
This report studies aspects of a risk-based configuration control system to detect and control plant configurations from a risk perspective. Configuration control, as the term is used here, is the management of component configurations to achieve specific objectives. One important objective is to control risk and safety. Another is to operate efficiently and make effective use of available resources. PSA-based evaluations are performed to study configuration to core-melt frequency and core-melt probability for two plants. Some equipment configurations can cause large core-melt frequency and there are a number of such configurations that are not currently controlled by technical specifications. However, the expected frequency of occurrence of the impacting configurations is small and the core-melt probability contributions are also generally small. The insights from this evaluation are used to develop the framework for an effective risk-based configuration control system. The focal points of such a system and the requirements for tools development for implementing the system are defined. The requirements of risk models needed for the system, and the uses of plant-specific data are also discussed. 18 refs., 25 figs., 10 tabs
Study of operational risk-based configuration control
Vesely, W E [Science Applications International Corp., Dublin, OH (United States); Samanta, P K; Kim, I S [Brookhaven National Lab., Upton, NY (United States)
1991-08-01
This report studies aspects of a risk-based configuration control system to detect and control plant configurations from a risk perspective. Configuration control, as the term is used here, is the management of component configurations to achieve specific objectives. One important objective is to control risk and safety. Another is to operate efficiently and make effective use of available resources. PSA-based evaluations are performed to study configuration to core-melt frequency and core-melt probability for two plants. Some equipment configurations can cause large core-melt frequency and there are a number of such configurations that are not currently controlled by technical specifications. However, the expected frequency of occurrence of the impacting configurations is small and the core-melt probability contributions are also generally small. The insights from this evaluation are used to develop the framework for an effective risk-based configuration control system. The focal points of such a system and the requirements for tools development for implementing the system are defined. The requirements of risk models needed for the system, and the uses of plant-specific data are also discussed. 18 refs., 25 figs., 10 tabs.
Sharma, Sandeep
2015-01-01
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration interaction singles and doubles (MRCISD), for a wide variety of electronic Hamiltonians. These range from first-row dimers at equilibrium and stretched geometries, to highly multireference systems such as the chromium dimer and lattice models such as periodic two-dimensional 1-band and 3-band Hubbard models. The MPS-LCC theory shows a speed up of several orders of magnitude over the usual DMRG algorithm while delivering energies in excellent agreement with converged DMRG calculations. Also, in all the benchmark calculations presented here MPS-LCC outperformed the commonly used multi-reference quantum chemistry methods in some cases giving energies in excess of an order of magnitude more accurate. As a size-extensive method that can treat large active spaces, MPS-LCC opens u...
Wu, Xian-Ye
2015-01-01
We present a comprehensive study of low-lying states in even-even Ne, Mg, Si, S, Ar isotopes with the multireference density functional theory (MR-DFT) based on a relativistic point-coupling energy density functional (EDF). Beyond mean-field (BMF) effects are taken into account by configuration mixing of both particle-number and angular-momentum projected axially deformed states with generator coordinate method (GCM). Global performance of the MR-DFT for the properties of both ground state and of the first $2^+, 4^+$ states is examined, in comparison with previous studies based on nonrelativistic EDFs and available data. Our results indicate that an EDF parameterized at the BMF level is demanded to achieve a quantitative description.
Developing a Matrix Based Sales Configurator for Modular Product
Antti Huuskonen
2013-01-01
Full Text Available For several years, the structuring approaches for modular product families have been developed in industry. The modularization leads often to the use of configurator, which is a computer application used to manage the relations of modules, connections and rules between different customer segments. Configurator brings benefits to the whole delivery process, by removing the information gaps from which are needed in the product order. Matrix based sales configurator can make order delivery process to go through faster, and especially help to keep the product knowledge of modules and modular structures of complex products in order as well as to make the updating of them easier by its illustrative user interface. MS Excel was used in the first developed version of the sales configurator prototype and it was found to be good platform for testing configurability in machine industry companies, because of its prevalence. Second development version, the server-client sales configurator expanded the possibilities of the application and improved user safety compared to the MS Excel version of the sales configurator and matrix rule table. The research project described in this paper was started because there was demand for a flexible sales configurator in local heavy machine industry. The paper describes the project where new prototype of sales configurator application was developed in just over a year in cooperation with case company from machine industry
Multireference R12 coupled cluster theory
Kedžuch, S.; Demel, Ondřej; Pittner, Jiří; Noga, J.
1. Dordrecht : Springer, 2010 - (Čársky, P.; Paldus, J.; Pittner, J.), s. 251-266 ISBN 978-90-481-2884-6. - (Challenges and Advances in Comput. Chem. Phys.. 11) R&D Projects: GA ČR GA203/07/0070 Institutional research plan: CEZ:AV0Z40400503 Keywords : Hilbert space * multireference coupled cluster * R12 approach Subject RIV: CF - Physical ; Theoretical Chemistry
Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method
Er-Ping, Sun; Ting-Qi, Ren; Qi-Xin, Liu; Quan, Miao; Jin-Juan, Zhang; Hai-Feng, Xu; Bing, Yan
2016-02-01
Not Available Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517, the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001, the National Natural Science Foundation of China under Grant No 11447226, and the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015.
Optimization Research of Urban Space Configuration Based on Space Syntax
Zhu Qing; Wang Jingwen
2005-01-01
In this paper, a new method based on the space syntax is presented to optimize the urban space configuration. Space syntax theory is used to detect systematically whether one urban space configuration is optimal or not from four aspects including traffic space, cognition space, land use space and culture space. After introducing the computational and cognitive aspects of space syntax for the research of urban space, a framework of urban space optimization based on space syntax is proposed, then the integration with GIS and the extension to third dimension are discussed. Finally, a case study for Kanmen town of Zhejiang province of P.R.China is illustrated by using Axwoman tool.
Data base management system configuration specification. [computer storage devices
Neiers, J. W.
1979-01-01
The functional requirements and the configuration of the data base management system are described. Techniques and technology which will enable more efficient and timely transfer of useful data from the sensor to the user, extraction of information by the user, and exchange of information among the users are demonstrated.
Towards Configuration of applied Web-based information system
Levin, Mark Sh
2011-01-01
In the paper, combinatorial synthesis of structure for applied Web-based systems is described. The problem is considered as a combination of selected design alternatives for system parts/components into a resultant composite decision (i.e., system configuration design). The solving framework is based on Hierarchical Morphological Multicriteria Design (HMMD) approach: (i) multicriteria selection of alternatives for system parts, (ii) composing the selected alternatives into a resultant combination (while taking into account ordinal quality of the alternatives above and their compatibility). A lattice-based discrete space is used to evaluate (to integrate) quality of the resultant combinations (i.e., composite system decisions or system configurations). In addition, a simplified solving framework based on multicriteria multiple choice problem is considered. A multistage design process to obtain a system trajectory is described as well. The basic applied example is targeted to an applied Web-based system for a c...
LHCb: A CMake-based build and configuration framework
Clemencic, M; Mato, P
2011-01-01
The LHCb experiment has been using the CMT build and configuration tool for its software since the first versions, mainly because of its multi-platform build support and its powerful configuration management functionality. Still, CMT has some limitations in terms of build performance and the increased complexity added to the tool to cope with new use cases added latterly. Therefore, we have been looking for a viable alternative to it and we have investigated the possibility of adopting the CMake tool, which does a very good job for building and is getting very popular in the HEP community. The result of this study is a CMake-based framework which provides most of the special configuration features available natively only in CMT, with the advantages of better performances, flexibility and portability.
Symmetry in Sphere-Based Assembly Configuration Spaces
Meera Sitharam
2016-01-01
Full Text Available Many remarkably robust, rapid and spontaneous self-assembly phenomena occurring in nature can be modeled geometrically, starting from a collection of rigid bunches of spheres. This paper highlights the role of symmetry in sphere-based assembly processes. Since spheres within bunches could be identical and bunches could be identical, as well, the underlying symmetry groups could be of large order that grows with the number of participating spheres and bunches. Thus, understanding symmetries and associated isomorphism classes of microstates that correspond to various types of macrostates can significantly increase efficiency and accuracy, i.e., reduce the notorious complexity of computing entropy and free energy, as well as paths and kinetics, in high dimensional configuration spaces. In addition, a precise understanding of symmetries is crucial for giving provable guarantees of algorithmic accuracy and efficiency, as well as accuracy vs. efficiency trade-offs in such computations. In particular, this may aid in predicting crucial assembly-driving interactions. This is a primarily expository paper that develops a novel, original framework for dealing with symmetries in configuration spaces of assembling spheres, with the following goals. (1 We give new, formal definitions of various concepts relevant to the sphere-based assembly setting that occur in previous work and, in turn, formal definitions of their relevant symmetry groups leading to the main theorem concerning their symmetries. These previously-developed concepts include, for example: (i assembly configuration spaces; (ii stratification of assembly configuration space into configurational regions defined by active constraint graphs; (iii paths through the configurational regions; and (iv coarse assembly pathways. (2 We then demonstrate the new symmetry concepts to compute the sizes and numbers of orbits in two example settings appearing in previous work. (3 Finally, we give formal
Sample-Based Planning with Volumes in Configuration Space
Shkolnik, Alexander
2011-01-01
A simple sample-based planning method is presented which approximates connected regions of free space with volumes in Configuration space instead of points. The algorithm produces very sparse trees compared to point-based planning approaches, yet it maintains probabilistic completeness guarantees. The planner is shown to improve performance on a variety of planning problems, by focusing sampling on more challenging regions of a planning problem, including collision boundary areas such as narrow passages.
Simple regularization scheme for multi-reference density functional theories
Satula, Wojciech
2014-01-01
Background: Extensions of single-reference (SR) energy-density-functionals (EDFs) to multi-reference (MR) applications involve using the generalized Wick theorem (GWT), which leads to singular energy kernels that cannot be properly integrated to restore symmetries, unless the EDFs are generated by true interactions. Purpose: We propose a new method to regularize the MR EDFs, which is based on using auxiliary quantities obtained by multiplying the kernels with appropriate powers of overlaps. Methods: Regularized matrix elements of two-body interactions are obtained by integrating the auxiliary quantities and then solving simple linear equations. Results: We implement the new regularization method within the self-consistent Skyrme-Hartree-Fock approach and we perform a proof-of-principle angular-momentum projection (AMP) of states in odd-odd nucleus 26Al. We show that for EDFs generated by true interactions, our regularization method gives results identical to those obtained within the standard AMP procedure. W...
Towards topic maps for a promise theory based configuration management
2009-01-01
Knowledge management is the major challenge of today. Capturing expert information in a knowledge base that allows non-experts to locate it requires a carefully designed knowledge model. We attempt to discover whether the relationship between Topic Maps and Promise Theory can make configuration knowledge management easier, due to the promise model itself. Topic Maps is an ISO standard for representation and interchange of knowledge. Promise Theory on the other hand is a modelin...
Li, Chenyang; Evangelista, Francesco A.
2016-04-01
The first nonperturbative version of the multireference driven similarity renormalization group (MR-DSRG) theory [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)] is introduced. The renormalization group structure of the MR-DSRG equations ensures numerical robustness and avoidance of the intruder-state problem, while the connected nature of the amplitude and energy equations guarantees size consistency and extensivity. We approximate the MR-DSRG equations by keeping only one- and two-body operators and using a linearized recursive commutator approximation of the Baker-Campbell-Hausdorff expansion [T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006)]. The resulting linearized MR-DSRG scheme with one- and two-body operators [MR-LDSRG(2)] contains only 39 terms and scales as O ( N 2 NP 2 NH 2 ) where NH, NP, and N correspond to the number of hole, particle, and total orbitals, respectively. Benchmark MR-LDSRG(2) computations on the hydrogen fluoride and molecular nitrogen binding curves and the singlet-triplet splitting of p-benzyne yield results comparable in accuracy to those from multireference configuration interaction, Mukherjee multireference coupled cluster theory, and internally contracted multireference coupled cluster theory.
Efficiency of a Multi-Reference Coupled Cluster method
Giner, Emmanuel; Scemama, Anthony; Malrieu, Jean Paul
2015-01-01
The multi-reference Coupled Cluster method first proposed by Meller et al (J. Chem. Phys. 1996) has been implemented and tested. Guess values of the amplitudes of the single and double excitations (the ${\\hat T}$ operator) on the top of the references are extracted from the knowledge of the coefficients of the Multi Reference Singles and Doubles Configuration Interaction (MRSDCI) matrix. The multiple parentage problem is solved by scaling these amplitudes on the interaction between the references and the Singles and Doubles. Then one proceeds to a dressing of the MRSDCI matrix under the effect of the Triples and Quadruples, the coefficients of which are estimated from the action of ${\\hat T}^2$. This dressing follows the logics of the intermediate effective Hamiltonian formalism. The dressed MRSDCI matrix is diagonalized and the process is iterated to convergence. The method is tested on a series of benchmark systems from Complete Active Spaces (CAS) involving 2 or 4 active electrons up to bond breakings. The...
Aerodynamic characteristics of missile configurations based on Soviet design concepts
Spearman, M. L.
1979-01-01
The aerodynamic characteristics of several missile concepts are examined. The configurations, which are based on some typical Soviet design concepts, include fixed-wing missiles with either forward- or aft-tail controls, and wing-control missiles with fixed aft stabilizing surfaces. The conceptual missions include air-to-air, surface-to-air, air-to-surface, and surface-to-surface. Analytical and experimental results indicate that through the proper shaping and location of components, and through the exploitation of local flow fields, the concepts provide generally good stability characteristics, high control effectiveness, and low control hinge moments. In addition, in the case of some cruise-type missions, there are indications of the application of area ruling as a means of improving the aerodynamic efficiency. In general, a point-design philosophy is indicated whereby a particular configuration is developed for performing a particular mission.
Stochastic multi-configurational self-consistent field theory
Thomas, Robert E; Alavi, Ali; Booth, George H
2015-01-01
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given by the number of strongly-correlated orbitals in the molecule, as its cost will grow exponentially with this number. We present a new multi-configurational self-consistent field approach, wherein linear determinant coefficients of a multi-configurational wavefunction are optimized via the stochastic full configuration interaction quantum Monte Carlo technique at greatly reduced computational cost, with non-linear orbital rotation parameters updated variationally based on this sampled wavefunction. This extends this approach to strongly-correlated systems with far larger active spaces than it is possible to treat by conventional means. By comparison with this traditional approach, we demonstrate that the introduction of stochastic noise in both the determinant amplitudes an...
Entanglement Measures for Single- and Multi-Reference Correlation Effects
Boguslawski, Katharina; Tecmer, Paweł; Legeza, Örs; Reiher, Markus
2012-01-01
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference charact...
Dynamic airspace configuration method based on a weighted graph model
Chen Yangzhou; Zhang Defu
2014-01-01
This paper proposes a new method for dynamic airspace configuration based on a weighted graph model. The method begins with the construction of an undirected graph for the given airspace, where the vertices represent those key points such as airports, waypoints, and the edges represent those air routes. Those vertices are used as the sites of Voronoi diagram, which divides the airspace into units called as cells. Then, aircraft counts of both each cell and of each air-route are computed. Thus, by assigning both the vertices and the edges with those aircraft counts, a weighted graph model comes into being. Accordingly the airspace configuration problem is described as a weighted graph partitioning problem. Then, the problem is solved by a graph par-titioning algorithm, which is a mixture of general weighted graph cuts algorithm, an optimal dynamic load balancing algorithm and a heuristic algorithm. After the cuts algorithm partitions the model into sub-graphs, the load balancing algorithm together with the heuristic algorithm trans-fers aircraft counts to balance workload among sub-graphs. Lastly, airspace configuration is com-pleted by determining the sector boundaries. The simulation result shows that the designed sectors satisfy not only workload balancing condition, but also the constraints such as convexity, connec-tivity, as well as minimum distance constraint.
Open-shell nuclei and excited states from multireference normal-ordered Hamiltonians
Gebrerufael, Eskendr; Calci, Angelo; Roth, Robert
2016-03-01
We discuss the approximate inclusion of three-nucleon (3 N ) interactions into ab initio nuclear structure calculations using a multireference formulation of normal ordering and Wick's theorem. Following the successful application of single-reference normal ordering for the study of ground states of closed-shell nuclei, e.g., in coupled-cluster theory, multireference normal ordering opens a path to open-shell nuclei and excited states. Based on different multideterminantal reference states we benchmark the truncation of the normal-ordered Hamiltonian at the two-body level in no-core shell-model calculations for p -shell nuclei, including 6Li,12C, and 10B. We find that this multireference normal-ordered two-body approximation is able to capture the effects of the 3 N interaction with sufficient accuracy, both for ground-state and excitation energies, at the computational cost of a two-body Hamiltonian. It is robust with respect to the choice of reference states and has a multitude of applications in ab initio nuclear structure calculations of open-shell nuclei and their excitations as well as in nuclear reaction studies.
Open-Shell Nuclei and Excited States from Multi-Reference Normal-Ordered Hamiltonians
Gebrerufael, Eskendr; Roth, Robert
2015-01-01
We discuss the approximate inclusion of three-nucleon interactions into ab initio nuclear structure calculations using a multi-reference formulation of normal ordering and Wick's theorem. Following the successful application of single-reference normal ordering for the study of ground states of closed-shell nuclei, e.g., in coupled-cluster theory, multi-reference normal ordering opens a path to open-shell nuclei and excited states. Based on different multi-determinantal reference states we benchmark the truncation of the normal-ordered Hamiltonian at the two-body level in no-core shell-model calculations for p-shell nuclei, including 6-Li, 12-C, and 10-B. We find that this multi-reference normal-ordered two-body approximation is able to capture the effects of the 3N interaction with sufficient accuracy, both, for ground-state and excitation energies, at the computational cost of a two-body Hamiltonian. It is robust with respect to the choice of reference states and has a multitude of applications in ab initio ...
JBOOM: Java Based Object Oriented Model of Software Configuration Management
Bhavya Mehta
2006-01-01
Full Text Available Most of the present Software Configuration Management systems deal with version and configurations in the form of files and directories, the need today is to have a Software Configuration Management system that handles versions and configurations directly in terms of functions (program module. A major objective of this research is the use of Java in the Software Configuration Management systems. An object-oriented language provides both design and implementation in an integrated manner. We have proposed a model that expresses change evolution in terms of class hierarchies. As the changes evolve so does the class hierarchy, it can be further extended and existing classes can be extended.
A state-specific partially internally contracted multireference coupled cluster approach.
Datta, Dipayan; Kong, Liguo; Nooijen, Marcel
2011-06-01
A state-specific partially internally contracted multireference coupled cluster approach is presented for general complete active spaces with arbitrary number of active electrons. The dominant dynamical correlation is included via an exponential parametrization of internally contracted cluster operators ( ̂T) which excite electrons from a multideterminantal reference function. The remaining dynamical correlation and relaxation effects are included via a diagonalization of the transformed Hamiltonian ̅Ĥ =e(- ̂T)Ĥe( ̂T) in the multireference configuration interaction singles space in an uncontracted fashion. A new set of residual equations for determining the internally contracted cluster amplitudes is proposed. The second quantized matrix elements of ̅Ĥ , expressed using the extended normal ordering of Kutzelnigg and Mukherjee, are used as the residual equations without projection onto the excited configurations. These residual equations, referred to as the many-body residuals, do not have any near-singularity and thus, should allow one to solve all the amplitudes without discarding any. There are some relatively minor remaining convergence issues that may arise from an attempt to solve all the amplitudes and an initial analysis is provided in this paper. Applications to the bond-stretching potential energy surfaces for N(2), CO, and the low-lying electronic states of C(2) indicate clear improvements of the results using the many-body residuals over the conventional projected residual equations. PMID:21663353
A state-specific partially internally contracted multireference coupled cluster approach
Datta, Dipayan; Kong, Liguo; Nooijen, Marcel
2011-06-01
A state-specific partially internally contracted multireference coupled cluster approach is presented for general complete active spaces with arbitrary number of active electrons. The dominant dynamical correlation is included via an exponential parametrization of internally contracted cluster operators (hat{T}) which excite electrons from a multideterminantal reference function. The remaining dynamical correlation and relaxation effects are included via a diagonalization of the transformed Hamiltonian {{hat{overline{H}}=e^{-hat{T}}hat{H}e^{hat{T}}}} in the multireference configuration interaction singles space in an uncontracted fashion. A new set of residual equations for determining the internally contracted cluster amplitudes is proposed. The second quantized matrix elements of {{hat{overline{H}}}}, expressed using the extended normal ordering of Kutzelnigg and Mukherjee, are used as the residual equations without projection onto the excited configurations. These residual equations, referred to as the many-body residuals, do not have any near-singularity and thus, should allow one to solve all the amplitudes without discarding any. There are some relatively minor remaining convergence issues that may arise from an attempt to solve all the amplitudes and an initial analysis is provided in this paper. Applications to the bond-stretching potential energy surfaces for N2, CO, and the low-lying electronic states of C2 indicate clear improvements of the results using the many-body residuals over the conventional projected residual equations.
Investigation on Supply Chain Management Based on ComponentConfiguration
张洁; 陈淮莉; 马登哲
2004-01-01
From supply-push mode to demand-pull mode, SCM systems will face four main points: (1) real time visibility that covers the whole supply chain, (2) agility for choice of supply and source, (3) response to diverse customer demands and short delivery deadlines, and (4) rapid occurrence of new products following the market trends and new designs. Component-based SCM has become a hot spot in research areas. A multi-layer framework is set up, including a database server layer, an application server layer, a kernel component layer and a user interface layer. Some function components are designed, which are optimal planning arithmetic components, controller components and evaluation indexes components, in order to suit both discrete and continuous manufacturing. This paper studies a three-dimensional SCM configuration method based on the types of enterprise, manufacturing and products, provides powerful tools for SCM system implementations, and adopts an object-oriented technology to construct component-based distributed information system to assure right time, right materials, right place, right quantity and right customers.
Deep Space Habitat Configurations Based on International Space Station Systems
Smitherman, David; Russell, Tiffany; Baysinger, Mike; Capizzo, Pete; Fabisinski, Leo; Griffin, Brand; Hornsby, Linda; Maples, Dauphne; Miernik, Janie
2012-01-01
A Deep Space Habitat (DSH) is the crew habitation module designed for long duration missions. Although humans have lived in space for many years, there has never been a habitat beyond low-Earth-orbit. As part of the Advanced Exploration Systems (AES) Habitation Project, a study was conducted to develop weightless habitat configurations using systems based on International Space Station (ISS) designs. Two mission sizes are described for a 4-crew 60-day mission, and a 4-crew 500-day mission using standard Node, Lab, and Multi-Purpose Logistics Module (MPLM) sized elements, and ISS derived habitation systems. These durations were selected to explore the lower and upper bound for the exploration missions under consideration including a range of excursions within the Earth-Moon vicinity, near earth asteroids, and Mars orbit. Current methods for sizing the mass and volume for habitats are based on mathematical models that assume the construction of a new single volume habitat. In contrast to that approach, this study explored the use of ISS designs based on existing hardware where available and construction of new hardware based on ISS designs where appropriate. Findings included a very robust design that could be reused if the DSH were assembled and based at the ISS and a transportation system were provided for its return after each mission. Mass estimates were found to be higher than mathematical models due primarily to the use of multiple ISS modules instead of one new large module, but the maturity of the designs using flight qualified systems have potential for improved cost, schedule, and risk benefits.
CMS Configuration Editor: GUI based application for user analysis job
We present the user interface and the software architecture of the Configuration Editor for the CMS experiment. The analysis workflow is organized in a modular way integrated within the CMS framework that organizes in a flexible way user analysis code. The Python scripting language is adopted to define the job configuration that drives the analysis workflow. It could be a challenging task for users, especially for newcomers, to develop analysis jobs managing the configuration of many required modules. For this reason a graphical tool has been conceived in order to edit and inspect configuration files. A set of common analysis tools defined in the CMS Physics Analysis Toolkit (PAT) can be steered and configured using the Config Editor. A user-defined analysis workflow can be produced starting from a standard configuration file, applying and configuring PAT tools according to the specific user requirements. CMS users can adopt this tool, the Config Editor, to create their analysis visualizing in real time which are the effects of their actions. They can visualize the structure of their configuration, look at the modules included in the workflow, inspect the dependences existing among the modules and check the data flow. They can visualize at which values parameters are set and change them according to what is required by their analysis task. The integration of common tools in the GUI needed to adopt an object-oriented structure in the Python definition of the PAT tools and the definition of a layer of abstraction from which all PAT tools inherit.
CMS Configuration Editor: GUI based application for user analysis job
de Cosa, A.
2011-12-01
We present the user interface and the software architecture of the Configuration Editor for the CMS experiment. The analysis workflow is organized in a modular way integrated within the CMS framework that organizes in a flexible way user analysis code. The Python scripting language is adopted to define the job configuration that drives the analysis workflow. It could be a challenging task for users, especially for newcomers, to develop analysis jobs managing the configuration of many required modules. For this reason a graphical tool has been conceived in order to edit and inspect configuration files. A set of common analysis tools defined in the CMS Physics Analysis Toolkit (PAT) can be steered and configured using the Config Editor. A user-defined analysis workflow can be produced starting from a standard configuration file, applying and configuring PAT tools according to the specific user requirements. CMS users can adopt this tool, the Config Editor, to create their analysis visualizing in real time which are the effects of their actions. They can visualize the structure of their configuration, look at the modules included in the workflow, inspect the dependences existing among the modules and check the data flow. They can visualize at which values parameters are set and change them according to what is required by their analysis task. The integration of common tools in the GUI needed to adopt an object-oriented structure in the Python definition of the PAT tools and the definition of a layer of abstraction from which all PAT tools inherit.
ACES-Based Testbed and Bayesian Game-Theoretic Framework for Dynamic Airspace Configuration Project
National Aeronautics and Space Administration — This SBIR effort is focused on developing a Dynamic Airspace Configuration (DAC) concept where-in ARTCCs can benefit from re-configuring airspaces based on Traffic...
Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo
2008-01-01
We present a parallel implementation of a string-driven general active space configuration interaction program for nonrelativistic and scalar-relativistic electronic-structure calculations. The code has been modularly incorporated in the DIRAC quantum chemistry program package. The implementation...... is based on the message passing interface and a distributed data model in order to efficiently exploit key features of various modern computer architectures. We exemplify the nearly linear scalability of our parallel code in large-scale multireference configuration interaction (MRCI) calculations, and we...
Configuration control based on risk matrix for radiotherapy treatment
The incorporation of the science and technique breakthroughs in the application of the radiotherapy represents a challenge so that, the appearance of equipment failure or human mistakes that triggers unfavorable consequences for patients, public, or the occupationally exposed workers; it is also diversified forcing to incorporate besides, as part of the efforts, new techniques for the evaluation of risk and the detection of the weak points that can lead to these consequences. In order to evaluate the risks of the radiotherapy practices there is the SEVRRA code, based on the method of Risk Matrix. The system SEVRRA is the most frequently used code in the applications of risk studies in radiotherapy treatment. On the other hand, starting from the development of tools to control the dangerous configurations in nuclear power plants, it has been developed the SECURE code, which in its application variant of Risk Matrix, has gain a comfortable interface man-machine to make risk analyses to the radiotherapy treatment, molding in this way a lot of combinations of scenarios. These capacities outstandingly facilitate the studies and risk optimization applications in these practices. In the system SECURE-Risk Matrix are incorporated graphic and analytical capacities, which make more flexible the analyses and the subsequent documentation of all the results. The paper shows the the application of the proposed system to an integral risk study for the process of radiotherapy treatment with linear accelerator. (Author)
Magneto Inertial Fusion Based on a Cusp Field Configuration
Ryzhkov, S. V.; Kostyukov, I. Yu.
2009-01-01
We study the cusp configuration of pre-seeded magnetic field for laser-driven flux-compression. The proposed configuration provides better particle confinement than that in Ref. [O.V. Gotchev et al., Journal of Fusion Energy 27 (2008) 25-31.] thereby leading to better magnetic insulation of hot fusion plasma. We develop the model that takes into account (i) magnetized target implosion, (ii) magnetic flux compression; (iii) particle losses from magnetic trap. The key parameter governing the pr...
A cellular network model with Ginibre configured base stations
Miyoshi, Naoto; Shirai, Tomoyuki
2014-01-01
Stochastic geometry models for wireless communication networks have recently attracted much attention. This is because the performance of such networks critically depends on the spatial configuration of wireless nodes and the irregularity of the node configuration in a real network can be captured by a spatial point process. However, most analysis of such stochastic geometry models for wireless networks assumes, owing to its tractability, that the wireless nodes are deployed...
Novel multireceiver communication systems configurations based on optimal estimation theory
Kumar, Rajendra
1992-01-01
A novel multireceiver configuration for carrier arraying and/or signal arraying is presented. The proposed configuration is obtained by formulating the carrier and/or signal arraying problem as an optimal estimation problem, and it consists of two stages. The first stage optimally estimates various phase processes received at different receivers with coupled phase-locked loops wherein the individual loops acquire and track their respective receivers' phase processes but are aided by each other in an optimal manner via LF error signals. The proposed configuration results in the minimization of the the effective radio loss at the combiner output, and thus maximization of energy per bit to noise power spectral density ratio is achieved. A novel adaptive algorithm for the estimator of the signal model parameters when these are not known a priori is also presented.
A Framework for Constraint-Programming based Configuration
Queva, Matthieu Stéphane Benoit
algorithm DnSTR is developed in order to solve the dynamic addition and retraction of table constraints at runtime. Finally, we present and evaluate a prototype implementation of ProCoLa and the configuration framework, including the integration in a development environment, tool support and interaction...
Collaborative Product Configuration Model in Networked Manufacturing Based on Semantic Web%投稿须知
2012-01-01
Aim at the requirements of collaborative product configuration design in networked manufacturing, a collaborative product configuration model based on semantic web was exploredA semantic web-based structure of the collaborative product configuration model was proposedAnd a product configuration design workflow model was constructedThe collaborative product configuration ontology was constructed by definition of semantic-based metadata of collaborative product configuration information. The ontology was used for semantic annotation of information that dispersed in the network.So the product configuration information can shared between collaborative enterprises in networked manufacturing.And the efficiency of distribute information exchange and the collaborative product development level can be improved,The validity of the model was verified by applying the model into a networked collaborative design platform.
Relativistic multireference many-body perturbation theory calculations on Au64+ - Au69+ ions
Vilkas, M J; Ishikawa, Y; Trabert, E
2006-03-31
Many-body perturbation theory (MBPT) calculations are an adequate tool for the description of the structure of highly charged multi-electron ions and for the analysis of their spectra. They demonstrate this by way of a re-investigation of n=3, {Delta}n=0 transitions in the EUV spectra of Na-, Mg-, Al-like, and Si-like ions of Au that have been obtained previously by heavy-ion accelerator based beam-foil spectroscopy. They discuss the evidence and propose several revisions on the basis of the multi-reference many-body perturbation theory calculations of Ne- through P-like ions of Au.
Sharma, Sandeep; Guo, Sheng; Alavi, Ali
2016-01-01
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large active spaces. The new methods are the second order variant of the recently proposed multi-reference linearized coupled cluster method (MRLCC) [S. Sharma, A. Alavi, J. Chem. Phys. 143, 102815 (2015)], and of N-electron valence perturbation theory (NEVPT2), with expected accuracies similar to MRCI+Q and (at least) CASPT2, respectively. Great efficiency gains are realized by representing the first-order wave function with a combination of internal contraction (IC) and matrix product state perturbation theory (MPSPT). With this combination, only third order reduced density matrices (RDMs) are required. Thus, we obviate the need for calculating (or estimating) RDMs of fourth or higher order; these had so far posed a severe bottleneck for dynamic correlation treatments involving t...
FPGA based, modular, configurable controller with fast synchronous optical network
The paper describes a configurable controller equipped with programmable VLSI FPGA circuit, universal expansion modules PMC, synchronous, optical, multi-gigabit links, commonly used industrial and computer communication interfaces, Ethernet 100TB, system of automatic initialization ACE etc. There are characterized the basic functional characteristics of the device. The possibilities of its usage in various work modes were presented. Realization of particular blocks of the device were discussed. Resulting, during the realization of this project, new hardware layer solutions were also characterized. (orig.)
Configuration System for a DSP/FPGA-Based Embedded Accelerator
Schier, Jan; Kovář, Bohumil; Zuzaňák, J.
Žilina: Slovenská elektrotechnická spoločnosť, 2007 - (Jarina, R.), s. 1-4 ISBN 978-80-8070-786-6. [Digital Technologies 2007. Žilina (SK), 29.11.2007-30.11.2007] R&D Projects: GA AV ČR 1ET400750408 Institutional research plan: CEZ:AV0Z10750506 Keywords : video-processing * FPGA * accelerator * configuration * Simulink Subject RIV: JB - Sensors, Measurment, Regulation
Configuration System for a DSP/FPGA-Based Embedded Accelerator
Schier, Jan; Kovář, Bohumil; Zemčík, P.; Herout, A.; Zuzaňák, J.
Žilina: Slovenská elektrotechnická spoločnosť, 2007 - (Jarina, R.). s. 32-33 [Digital Technologies 2007. 30.11.2007, Žilina] R&D Projects: GA AV ČR 1ET400750408 Institutional research plan: CEZ:AV0Z10750506 Keywords : FPGA * video-processing * accelerator * configuration * Simulink Subject RIV: JB - Sensors, Measurment, Regulation
Configuration space based recurrence relations for sunset-type diagrams
We derive recurrence relations for the calculation of multiloop sunset-type diagrams with large powers of massive propagators. The technique is formulated in configuration space and exploits the explicit form of the massive propagator raised to a given power. We write down and evaluate a convenient set of basis integrals. The method is well suited for a numerical evaluation of this class of diagrams. We give explicit analytical formulae for the basis integrals in the asymptotic regime. (orig.)
A modified multi-reference second order perturbation theory
无
2010-01-01
A new scheme with extended model space is proposed to improve the calculation of multi-reference second order perturbation theory (MRPT2). The new scheme preserves the concise code structure of the original program, and avoids intruder states in constructions of the potential energy surface, which is confirmed by a series of comparable calculations. The new MRPT2 program is an available tool for the research of molecular excited states and electronic spectrum.
Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A.
2016-05-01
We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller-Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (ΔST) of the naphthyne isomers strongly depend on the equilibrium structures. For a consistent set of geometries, the ΔST values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.
FENG Yixiong; CHENG Jin; TAN Jianrong; ZHENG Bing; WEI Zhe
2007-01-01
Product customization has been recognized as an effective means to implement mass customization (MC). A new theory and method for MC-oriented evolutionary design of configuration product is presented based on the study of developing law of evolutionary design in integrated environment, which focuses on the innovation and reuse properties of configuration product. The key technologies for general requirement modeling in quick response to customer requirement, multi-level stepwise configuration optimization driven by customer requirement and evolutionary deduction of product variable structure based on configuration association are thoroughly investigated. The successful application of the presented method in the development of real-life products demonstrates its utility, flexibility and robusticity.
Methodology for risk-based configuration control of nuclear power plant operation
The hazardous configurations control in Nuclear Power Plants is an application of a previous Probabilistic Safety Analysis (PSA). A more complete option would be the risk monitoring for the online detection of these configurations but expert personnel would be required to deal with the complexities of PSA and risk monitor. The paper presents a simpler but effective approach: a method of configuration control, based on dependencies matrixes. The algorithm is included in a computer code called SECURE A-Z. The configuration control is carried out in a qualitative way, without previous PSA results and not using a Risk Monitor. The simplicity of the method warrants its application to facilities where these tools have not been developed, allowing the detection of hazardous configurations during operation and increasing plant safety. This configuration control system was implemented in the Embalse Nuclear Power Plant in Argentina. The paper shows the application of the algorithm to the analysis of a simplified safety system. (author)
NEMO-Nordic : A NEMO based ocean modelling configuration for Baltic & North Seas
Hordoir, Robinson; Schimanke, Semjon; Axell, Lars; Gröger, Matthias; Dieterich, Christian; Liu, Ye; Höglund, Anders; Kuznetsov, Ivan; Ljungemyr, Patrik; Nygren, Petter; Jönsson, Anette; Meier, Markus
2015-04-01
Based on the NEMO ocean engine, three regional setups for the North Sea and Baltic Sea domain have been developed : the NEMO-Nordic configuration is declined in an operational setup, a stand-alone version used for climate and process studies, and a NEMO-Nordic-RCA4 atmosphere/ocean coupled configuration used for downscalling climate scenarios. We give a brief overview of the options chosen within the NEMO engine to design the configurations. Based on the results provided by each of the three configurations, we also provide an assessment of the strengths and weaknesses of NEMO-Nordic. Finally, a validation of the configurations is provided based on an extensive comparison between in-situ measurements and model results for temperature, salinity, sea-ice extent, sea level and mean circulation.
An ontology-based semantic configuration approach to constructing Data as a Service for enterprises
Cai, Hongming; Xie, Cheng; Jiang, Lihong; Fang, Lu; Huang, Chenxi
2016-03-01
To align business strategies with IT systems, enterprises should rapidly implement new applications based on existing information with complex associations to adapt to the continually changing external business environment. Thus, Data as a Service (DaaS) has become an enabling technology for enterprise through information integration and the configuration of existing distributed enterprise systems and heterogonous data sources. However, business modelling, system configuration and model alignment face challenges at the design and execution stages. To provide a comprehensive solution to facilitate data-centric application design in a highly complex and large-scale situation, a configurable ontology-based service integrated platform (COSIP) is proposed to support business modelling, system configuration and execution management. First, a meta-resource model is constructed and used to describe and encapsulate information resources by way of multi-view business modelling. Then, based on ontologies, three semantic configuration patterns, namely composite resource configuration, business scene configuration and runtime environment configuration, are designed to systematically connect business goals with executable applications. Finally, a software architecture based on model-view-controller (MVC) is provided and used to assemble components for software implementation. The result of the case study demonstrates that the proposed approach provides a flexible method of implementing data-centric applications.
A Component-Based Software Configuration Management Model and Its Supporting System
梅宏; 张路; 杨芙清
2002-01-01
Software configuration management (SCM) is an important key technology in software development. Component-based software development (CBSD) is an emerging paradigm in software development. However, to apply CBSD effectively in real world practice,supporting SCM in CBSD needs to be further investigated. In this paper, the objects that need to be managed in CBSD is analyzed and a component-based SCM model is presented. In this model, components, as the integral logical constituents in a system, are managed as the basic configuration items in SCM, and the relationships between/among components are defined and maintained. Based on this model, a configuration management system is implemented.
aspcud: A Linux Package Configuration Tool Based on Answer Set Programming
Martin Gebser
2011-08-01
Full Text Available We present the Linux package configuration tool aspcud based on Answer Set Programming. In particular, we detail aspcud's preprocessor turning a CUDF specification into a set of logical facts.
MS S4.03.002 - Adjoint-Based Design for Configuration Shaping
Nemec, Marian; Aftosmis, Michael J.
2009-01-01
This slide presentation discusses a method of inverse design for low sonic boom using adjoint-based gradient computations. It outlines a method for shaping a configuration in order to match a prescribed near-field signature.
A transformed framework for dynamic correlation in multireference problems
Sokolov, Alexander Yu
2014-01-01
We describe how multirefence dynamic correlation theories can be naturally obtained as single-reference correlation theories in a canonically transformed frame. Such canonically transformed correlation theories are very simple and involve identical expressions to their single-reference counterparts. The corresponding excitations involve quasiparticles rather than the bare particles of the system. High-order density matrices (or their approximations) and the numerical metric instabilities common to multireference correlation theories do not appear. As an example, we formulate the Bogoliubov canonically transformed version of second-order M{\\o}ller-Plesset perturbation theory and demonstrate its performance in hydrogen, water, and nitrogen bond dissociation.
FPGA-Based Configurable Systolic Architecture for Window-Based Image Processing
Miguel Arias-Estrada
2005-05-01
Full Text Available Image processing requires more computational power and data throughput than most conventional processors can provide. Designing specific hardware can improve execution time and achieve better performance per unit of silicon area. A field-programmable-gate-array- (FPGA- based configurable systolic architecture specially tailored for real-time window-based image operations is presented in this paper. The architecture is based on a 2D systolic array of 7ÃƒÂ—7 configurable window processors. The architecture was implemented on an FPGA to execute algorithms with window sizes up to 7ÃƒÂ—7, but the design is scalable to cover larger window sizes if required. The architecture reaches a throughput of 3.16 GOPs at a 60 MHz clock frequency and a processing time of 8.35 milliseconds for 7ÃƒÂ—7 generic window-based operators on 512ÃƒÂ—512 gray-level images. The architecture compares favorably with other architectures in terms of performance and hardware utilization. Theoretical and experimental results are presented to demonstrate the architecture effectiveness.
Morales Rodriguez, Ricardo; Meyer, Anne S.; Gernaey, Krist;
2011-01-01
An assessment of a number of different process flowsheets for bioethanol production was performed using dynamic model-based simulations. The evaluation employed diverse operational scenarios such as, fed-batch, continuous and continuous with recycle configurations. Each configuration was evaluated...... in continuous mode with a recycle of the SSCF reactor effluent, results in the best productivity of bioethanol among the proposed process configurations, with a yield of 0.18 kg ethanol /kg dry-biomass....... against the following benchmark criteria, yield (kg ethanol/kg dry-biomass), final product concentration and number of unit operations required in the different process configurations. The results has shown the process configuration for simultaneous saccharification and co-fermentation (SSCF) operating...
INSTRUMENT CLUSTER CONFIGURATION USING GUI BASED ON VB.NET
ISABELLA RANI K, RAJALAKSHMI P, RANJANI JULIIET A, RAJESH KUMAR G, YUVARAJ K
2013-06-01
Full Text Available The purpose of the project is to design and develop a GUI (graphical user interface based Driver information system. Instrument clusters are the traditional readout meters available in the dashboard of cars and motorbikes. In regard of the conventional meters that are in existence, the analog meters have disadvantages in lack of storage capability and accuracy whereas digital meters have display problems in dim light areas. In order to overcome these disadvantages the instrument clusters can be controlled and made user friendly with the help of GUI. Graphical User Interface allows the drivers to interact with instrument clusters using images rather than text commands and command line arguments. The goal is to enhance the efficiency and ease of use for the underlying logical design. These actions are usually performed through direct manipulation of the graphical elements. This can be implemented in instrument clusters with the help of .NET software along with the assistance of MS access as back end tool.
GPS baseline configuration design based on robustness analysis
Yetkin, M.; Berber, M.
2012-11-01
The robustness analysis results obtained from a Global Positioning System (GPS) network are dramatically influenced by the configurationof the observed baselines. The selection of optimal GPS baselines may allow for a cost effective survey campaign and a sufficiently robustnetwork. Furthermore, using the approach described in this paper, the required number of sessions, the baselines to be observed, and thesignificance levels for statistical testing and robustness analysis can be determined even before the GPS campaign starts. In this study, wepropose a robustness criterion for the optimal design of geodetic networks, and present a very simple and efficient algorithm based on thiscriterion for the selection of optimal GPS baselines. We also show the relationship between the number of sessions and the non-centralityparameter. Finally, a numerical example is given to verify the efficacy of the proposed approach.
Effects of Machine Tool Configuration on Its Dynamics Based on Orthogonal Experiment Method
GAO Xiangsheng; ZHANG Yidu; ZHANG Hongwei; WU Qiong
2012-01-01
In order to analyze the influence of configuration parameters on dynamic characteristics of machine tools in the working space,the configuration parameters have been suggested based on the orthogonal experiment method.Dynamic analysis of a milling machine,which is newly designed for producing turbine blades,has been conducted by utilizing the modal synthesis method.The finite element model is verified and updated by experimental modal analysis (EMA) of the machine tool.The result gained by modal synthesis method is compared with whole-model finite element method (FEM) result as well.According to the orthogonal experiment method,four configuration parameters of machine tool are considered as four factors for dynamic characteristics.The influence of configuration parameters on the first three natural frequencies is obtained by range analysis.It is pointed out that configuration parameter is the most important factor affecting the fundamental frequency of machine tools,and configuration parameter has less effect on lower-order modes of the system than others.The combination of configuration parameters which makes the fundamental frequency reach the maximum value is provided.Through demonstration,the conclusion can be drawn that the influence of configuration parameters on the natural frequencies of machine tools can be analyzed explicitly by the orthogonal experiment method,which offers a new method for estimating the dynamic characteristics of machine tools.
Description of odd-mass nuclei by multi-reference energy density functional methods
In this work, we are interested in the treatment of odd-mass atomic nuclei in energy density functional (EDF) models. More precisely, the goal of this thesis is to develop and to apply to odd-mass nuclei, the theoretical extensions of the EDF method that are: first, the projection technique, and secondly the configuration mixing by the generator coordinate method (GCM). These two extensions are part of the so-called multi-reference energy density functional (MR-EDF) formalism and allow one to take into account, within an EDF context, the 'beyond-mean-field' correlations between the nucleons forming the nucleus. Until now, the MR-EDF formalism has been applied, in its fully-fledged version, only to the calculation of even-even nuclei. In this thesis, we want to demonstrate the applicability of such a model also for the description of odd-mass nuclei. In the first part of this thesis, we describe the theoretical formalism of the EDF models, giving particular attention to the treatment of symmetries within our approach. In the second part of the manuscript, we apply our model to the nucleus 25Mg and investigate different aspects of the method (e.g. numerical accuracy, convergence of the configuration mixing, comparison to known experimental data). The results obtained in this work are encouraging and demonstrate the potential of our approach for theoretical nuclear structure calculations. (author)
Qiu, Lemiao; Liu, Xiaojian; Zhang, Shuyou; Sun, Liangfeng
2014-05-01
The current research of configurable product disassemblability focuses on disassemblability evaluation and disassembly sequence planning. Little work has been done on quantitative analysis of configurable product disassemblability. The disassemblability modeling technology for configurable product based on disassembly constraint relation weighted design structure matrix (DSM) is proposed. Major factors affecting the disassemblability of configurable product are analyzed, and the disassembling degrees between components in configurable product are obtained by calculating disassembly entropies such as joint type, joint quantity, disassembly path, disassembly accessibility and material compatibility. The disassembly constraint relation weighted DSM of configurable product is constructed and configuration modules are formed by matrix decomposition and tearing operations. The disassembly constraint relation in configuration modules is strong coupling, and the disassembly constraint relation between modules is weak coupling, and the disassemblability configuration model is constructed based on configuration module. Finally, taking a hydraulic forging press as an example, the decomposed weak coupling components are used as configuration modules alone, components with a strong coupling are aggregated into configuration modules, and the disassembly sequence of components inside configuration modules is optimized by tearing operation. A disassemblability configuration model of the hydraulic forging press is constructed. By researching the disassemblability modeling technology of product configuration design based on disassembly constraint relation weighted DSM, the disassembly property in maintenance, recycling and reuse of configurable product are optimized.
Multireference coupled cluster study of the oxyallyl diradical
Graphical abstract: Adiabatic singlet-triplet gap of the oxyallyl diradical has been studied by multireference coupled cluster methods. The results demonstrate the necessity to account for connected triexcitations and to employ a size-extensive method. The best result obtained at the MkCCSD(Tu)/cc-pVQZ level is in an excellent agreement both with experiment and with recent spin-flip EOMCCSD(dT) calculations. Highlights: ► This paper reports a MRCC study of the adiabatic singlet-triplet gap of the oxyallyl diradical.B. ► To get correct results, connected triples and size-extensive MRCC method are needed. ► The best result obtained at the MkCCSD(Tu)/cc-pVQZ level is in an excellent agreement with experiment. - Adiabatic singlet–triplet gap of the oxyallyl diradical has been studied by multireference Brillouin–Wigner and Mukherjee’s coupled cluster methods (BWCC and MkCC). The results demonstrate the necessity to include connected triples excitations, as well as employing a size-extensive MRCC method. The best result, calculated at the MkCCSD(Tu)/cc-pVQZ level, is in an excellent agreement with both experiment and recent spin-flip EOMCCSD(dT) calculations.
A new configuration of the Moxon-Rae detector based on Si detector
A new Moxon-Rae detector configuration based on Si semiconductor detector was proposed in this paper. Three γ-ray sources, 137Cs, 60Co, and 24Na, were employed to make actual measurements using the new Moxon-Rae detector. The measured pulse height spectra and detection efficiencies were compared with the EGS4 simulated values. The results revealed that the proposed new configuration is indeed a successful method and specially a useful technique for higher energy γ-ray measurement
Freitag, Leon; Angeli, Celestino; Reiher, Markus
2016-01-01
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess in a study of a heme model the accuracy of the strongly- and partially-contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
Unconventional supercapacitors from nanocarbon-based electrode materials to device configurations.
Liu, Lili; Niu, Zhiqiang; Chen, Jun
2016-07-25
As energy storage devices, supercapacitors that are also called electrochemical capacitors possess high power density, excellent reversibility and long cycle life. The recent boom in electronic devices with different functions in transparent LED displays, stretchable electronic systems and artificial skin has increased the demand for supercapacitors to move towards light, thin, integrated macro- and micro-devices with transparent, flexible, stretchable, compressible and/or wearable abilities. The successful fabrication of such supercapacitors depends mainly on the preparation of innovative electrode materials and the design of unconventional supercapacitor configurations. Tremendous research efforts have been recently made to design and construct innovative nanocarbon-based electrode materials and supercapacitors with unconventional configurations. We review here recent developments in supercapacitors from nanocarbon-based electrode materials to device configurations. The advances in nanocarbon-based electrode materials mainly include the assembly technologies of macroscopic nanostructured electrodes with different dimensions of carbon nanotubes/nanofibers, graphene, mesoporous carbon, activated carbon, and their composites. The electrodes with macroscopic nanostructured carbon-based materials overcome the issues of low conductivity, poor mechanical properties, and limited dimensions that are faced by conventional methods. The configurational design of advanced supercapacitor devices is presented with six types of unconventional supercapacitor devices: flexible, micro-, stretchable, compressible, transparent and fiber supercapacitors. Such supercapacitors display unique configurations and excellent electrochemical performance at different states such as bending, stretching, compressing and/or folding. For example, all-solid-state simplified supercapacitors that are based on nanostructured graphene composite paper are able to maintain 95% of the original capacity at
A rule-based systems approach to spacecraft communications configuration optimization
Rash, James L.; Wong, Yen F.; Cieplak, James J.
1988-01-01
An experimental rule-based system for optimizing user spacecraft communications configurations was developed at NASA to support mission planning for spacecraft that obtain telecommunications services through NASA's Tracking and Data Relay Satellite System. Designated Expert for Communications Configuration Optimization (ECCO), and implemented in the OPS5 production system language, the system has shown the validity of a rule-based systems approach to this optimization problem. The development of ECCO and the incremental optimizatin method on which it is based are discussed. A test case using hypothetical mission data is included to demonstrate the optimization concept.
Momeni, Mohammad R; Brown, Alex
2015-06-01
The vertical excitation energies of 17 boron-dipyrromethene (BODIPY) core structures with a variety of substituents and ring sizes are benchmarked using time-dependent density functional theory (TD-DFT) with nine different functionals combined with the cc-pVTZ basis set. When compared to experimental measurements, all functionals provide mean absolute errors (mean AEs) greater than 0.3 eV, larger than the 0.1-0.3 eV differences typically expected from TD-DFT. Due to the high linear correlation of TD-DFT results with experiment, most functionals can be used to predict excitation energies if corrected empirically. Using the CAM-B3LYP functional, 0-0 transition energies are determined, and while the absolute difference is improved (mean AE = 0.478 eV compared to 0.579 eV), the correlation diminishes substantially (R(2) = 0.961 to 0.862). Two very recently introduced charge transfer (CT) indices, q(CT) and d(CT), and electron density difference (EDD) plots demonstrate that CT does not play a significant role for most of the BODIPYs examined and, thus, cannot be the source of error in TD-DFT. To assess TD-DFT methods, vertical excitation energies are determined utilizing TD-HF, configuration interaction CIS and CIS(D), equation of motion EOM-CCSD, SAC-CI, and Laplace-transform based local coupled-cluster singles and approximate doubles LCC2* methods. Moreover, multireference CASSCF and CASPT2 vertical excitation energies were also obtained for all species (except CASPT2 was not feasible for the four largest systems). The SAC-CI/cc-pVDZ, LCC2*/cc-pVDZ, and CASPT2/cc-pVDZ approaches are shown to have the smallest mean AEs of 0.154, 0.109, and 0.100 eV, respectively; the utility of the LCC2* approach is demonstrated for eight extended BODIPYs and aza-BODIPYs. We found that the problems with TD-DFT arise from difficulties in dealing with the differential electron correlation (as assessed by comparing CCS, CC2, LR-CCSD, CCSDR(T), and CCSDR(3) vertical excitation energies for
Application of REVEAL-W to risk-based configuration control
Over the past two years, the concept of risk-based configuration control has been introduced to the US Nuclear Regulatory Commission and the nuclear industry. Converting much of the current, deterministically based regulation of nuclear power plants to risk-based regulation can result in lower levels of risk while relieving unnecessary burdens on power plant operators and regulatory staff. To achieve the potential benefits of risk-based configuration control, the risk models developed for nuclear power plants should be (1) flexible enough to effectively support necessary risk calculations, and (2) transparent enough to encourage their use by all parties. To address these needs, SCIENTECH, Inc., has developed the PC-based REVEAL W (formerly known as SMART). This graphic-oriented and user-friendly application software allows the user to develop transparent complex logic models based on the concept of the master plant logic diagram. The logic model is success-oriented and compact. The analytical capability built into REVEAL W is generic, so the software can support different types of risk-based evaluations, such as probabilistic safety assessment, accident sequence precursor analysis, design evaluation and configuration management. In this paper, we focus on the application of REVEAL W to support risk-based configuration control of nuclear power plants. (author)
The purpose of this document is to show the role of the risk based indicators- namely the core damage frequency (CDFI), the core damage probability indicators (CDPI) and the importance of the equipment together- in the risk based configuration control. 1 fig
Augmentation of Explicit Spatial Configurations by Knowledge-Based Inference on Geometric Fields
Dan Tappan
2009-04-01
Full Text Available A spatial configuration of a rudimentary, static, realworld scene with known objects (animals and properties (positions and orientations contains a wealth of syntactic and semantic spatial information that can contribute to a computational understanding far beyond what its quantitative details alone convey. This work presents an approach that (1 quantitatively represents what a configuration explicitly states, (2 integrates this information with implicit, commonsense background knowledge of its objects and properties, (3 infers additional, contextually appropriate, commonsense spatial information from and about their interrelationships, and (4 augments the original representation with this combined information. A semantic network represents explicit, quantitative information in a configuration. An inheritance-based knowledge base of relevant concepts supplies implicit, qualitative background knowledge to support semantic interpretation. Together, these structures provide a simple, nondeductive, constraint-based, geometric logical formalism to infer substantial implicit knowledge for intrinsic and deictic frames of spatial reference.
A hybrid configuration interaction treatment based on seniority number and excitation schemes
Alcoba, Diego R.; Capuzzi, Pablo [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644 E-48080 Bilbao (Spain); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina); Van Raemdonck, Mario; Bultinck, Patrick [Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium); Van Neck, Dimitri [Center for Molecular Modelling, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)
2014-12-28
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method.
A hybrid configuration interaction treatment based on seniority number and excitation schemes
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method
Zheng Xiao; Zude Zhou; Buyun Sheng
2016-01-01
Traditional methods used for the classification of customer requirement information are typically based on specific indicators, hierarchical structures, and data formats and involve a qualitative analysis in terms of stationary patterns. Because these methods neither consider the scalability of classification results nor do they regard subsequent application to product configuration, their classification becomes an isolated operation. However, the transformation of customer requirement inform...
Efficient and configurable transmission protocol based on UDP in grid computing
Jigang WANG; Guochang GU; Chunguang MA; Weidong ZHONG
2009-01-01
At present,mainstream data transfer protocols are not always a good match for the diverse demands of grid computing.Considering this situation,this article proposes an efficient and configurable data transfer protocol (ECUDP) for grid computing.The ECUDP is based on the standard user datagram protocol (UDP),but with a collection of optimizations that meet the challenge of providing configurability and reliability while main-taining performance that meets the communication requirements of demanding applications.Experimental results show that the ECUDP performs efficiently in various grid computing scenarios and the performance analysis model can provide a good estimation of its performance.
Multi-configuration time-dependent density-functional theory based on range separation
Fromager, E.; Knecht, S.; Jensen, Hans Jørgen Aagaard
2013-01-01
-range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H, Be, and ferrocene, considering both short-range local density (srLDA) and generalized gradient......-parameter Becke-Lee-Yang-Parr functional (TD-DFT/CAM-B3LYP), and superior to wave-function (TD-MCSCF, symmetry adapted cluster-configuration interaction) and TD-DFT results based on LDA, GGA, and hybrid functionals. © 2013 American Institute of Physics....
A knowledge-based system for optimization of fuel reload configurations
The authors discuss a knowledge-based production system developed for generating optimal fuel reload configurations. The system was based on a heuristic search method and implemented in Common Lisp programming language. The knowledge base embodied the reactor physics, reactor operations, and a general approach to fuel management strategy. The data base included a description of the physical system involved, i.e., the core geometry and fuel storage. The fifth cycle of the Three Mile Island Unit 1 pressurized water reactor was chosen as a test case. Application of the system to the test case revealed a self-learning process by which a relatively large number of near-optimal configurations were discovered. Several selected solutions were subjected to detailed analysis and demonstrated excellent performance. To summarize, applicability of the proposed heuristic search method in the domain of nuclear fuel management was proved unequivocally
Ontology-based information extraction from the configuration command line of network routers
Martínez Manzanilla, Anny Gabriela; Yannuzzi, Marcelo; Serral Gracià, René; Ramirez Almonte, Wilson
2014-01-01
Knowledge extraction is increasingly attracting the attention of researchers from different disciplines, as a means to automate complex tasks that rely on bulk textual resources. However, the configuration of many devices in the networking field continues to be a labor intensive task, based on the human interpretation and manual entry of commands through a text-based user interface. Typically, these Command-Line Interfaces (CLIs) are both device and vendor-specific, and thus, commands differ ...
Configuration maintaining control of three-body ring tethered system based on thrust compensation
Huang, Panfeng; Liu, Binbin; Zhang, Fan
2016-06-01
Space multi-tethered systems have shown broad prospects in remote observation missions. This paper mainly focuses on the dynamics and configuration maintaining control of space spinning three-body ring tethered system for such mission. Firstly, we establish the spinning dynamic model of the three-body ring tethered system considering the elasticity of the tether using Newton-Euler method, and then validate the suitability of this model by numerical simulation. Subsequently, LP (Likins-Pringle) initial equilibrium conditions for the tethered system are derived based on rigid body's equilibrium theory. Simulation results show that tether slack, snapping and interaction between the tethers exist in the three-body ring system, and its' configuration can not be maintained without control. Finally, a control strategy based on thrust compensation, namely thrust to simulate tether compression under LP initial equilibrium conditions is designed to solve the configuration maintaining control problem. Control effects are verified by numerical simulation compared with uncontrolled situation. Simulation results show that the configuration of the three-body ring tethered system could maintain under this active control strategy.
A computer tool for systems configuration management based on PSA models and techniques
In the frame of the IAEA coordinated research programme for expert systems development, in the Institute for Nuclear Research, a PSA based computer tool for systems configuration management is in progress. The system is designed to be integrated in the future ''living PSA'' system under development now. The design of the system is mainly based on the PSA model for Cernavoda NPP and the risk-based configuration management methods, taking into account the user requirements. The system will be developed taking into account the expert systems techniques, specific PSA methods (MCS and path-sets generation, etc.) and friendly user interface features. The work done up to now for the system mainly consist of the users requirements identification, development techniques choosing and top-level system design. (author). 4 refs, 1 fig
Three types of torsion/cantilever-based MEMS bistable mechanisms (BMs) with different support configurations have been constructed, modeled and experimented. For the support configuration, there is a crisscross-shaped, a ring-shaped and a diamond-shaped support beam, respectively. The proposed MEMS BMs consist of a free–free torsion-based cantilever which forms a symmetrical rocker lever. The free–free cantilever is suspended by a support skeleton which in turn is attached to a torsion cantilever. A permanent magnet is attached beside for holding the closed state with a permalloy soft magnetic circuit. The different special support configurations account for a low torsional compliance with the overhanging beams. In order to deduce the equivalent stiffness coefficient of BM systems, mechanical modeling of three types of torsion/cantilever-based MEMS BMs was performed by the classical beam theorem. Meanwhile, the magnetostatic latching force was also deduced by the Maxwell electromagnetism theory. The performances of these MEMS BMs have been compared by the evaluation of static deformation variations, equivalent stiffness coefficients and dynamical switching characterizations. Finally, mechanical performance was characterized by atomic force microscopy, combined with a Nanoindentation Tester. In addition, bistabilities of the MEMS BMs were proved by theoretical analysis as well as experimental results. Among these BMs, the ring-shaped MEMS BM is extremely prone to deflect due to relatively low stiffness compared with other types. The torsion/cantilever-based MEMS BMs have potential application in the field of latching relays with low power consumption.
Tian, Pu
2015-01-01
Free energy is arguably the most important thermodynamic property for physical systems. Despite the fact that free energy is a state function, presently available rigorous methodologies, such as those based on thermodynamic integration (TI) or non-equilibrium work (NEW) analysis, involve energetic calculations on path(s) connecting the starting and the end macrostates. Meanwhile, presently widely utilized approximate end-point free energy methods lack rigorous treatment of conformational variation within end macrostates, and are consequently not sufficiently reliable. Here we present an alternative and rigorous end point free energy calculation formulation based on microscopic configurational space coarse graining, where the configurational space of a high dimensional system is divided into a large number of sufficiently fine and uniform elements, which were termed conformers. It was found that change of free energy is essentially decided by change of the number of conformers, with an error term that accounts...
Variable Speed Wind Turbine Based on Multiple Generators Drive-Train Configuration
Deng, Fujin; Chen, Zhe
2010-01-01
A variable speed wind turbine is presented in this paper, where multiple permanent magnet synchronous generators (MPMSGs) drive-train configuration is employed in the wind turbine. A cascaded multilevel converter interface based on the MPMSGs is developed to synthesize a desired high ac sinusoidal...... reduce the fluctuation of the electromagnetic torque sum and results in a good performance for the MPMSGs structure. The simulation study is conducted using PSCAD/EMTDC, and the results verify the feasibility of this variable speed wind turbine based on multiple generators drive-train configuration....... output voltage, which could be directly connected to the grids. What is more, such arrangement has been made so that the output ac voltage having a selected phase angle difference among the stator windings of multiple generators. A phase angle shift strategy is proposed in this paper, which effectively...
Fromager, Emmanuel; Cimiraglia, Renzo; Jensen, Hans Jørgen Aagaard
2010-01-01
A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state pe...
Auxiliary control system realizes sequential control and trace display and automatic transmission for irradiated specimen, which bases on configuration software (MCGS) and industrial control computer as the control platform. The system uses digital I/O cards to establish system state detection and output control arrays. It is showed that the structure posses stable, reliable and security characteristics and well meets the needs of specimen transmission and controlling in industrial automation. (authors)
Configuration space control of a parallel delta robot with a neural network based inverse kinematics
Uzunovic, Tarik; Golubovic, Edin; Baran, Eray Abdurrahman; Şabanoviç, Asif; SABANOVIC, Asif
2013-01-01
This paper describes configuration space control of a Delta robot with a neural network based kinematics. Mathematical model of the kinematics for parallel Delta robot used for manipulation purposes in microfactory was validated, and experiments showed that this model is not describing “real” kinematics properly. Therefore a new solution for kinematics mapping had to be investigated. Solution was found in neural network utilization, and it was used to model robot's inverse kinematics. It show...
Variable Speed Wind Turbine Based on Multiple Generators Drive-Train Configuration
Deng, Fujin; Chen, Zhe
2010-01-01
A variable speed wind turbine is presented in this paper, where multiple permanent magnet synchronous generators (MPMSGs) drive-train configuration is employed in the wind turbine. A cascaded multilevel converter interface based on the MPMSGs is developed to synthesize a desired high ac sinusoidal output voltage, which could be directly connected to the grids. What is more, such arrangement has been made so that the output ac voltage having a selected phase angle difference among the stator w...
Genevieve Lachance; Jean Ruel
2010-01-01
This paper presents an experimental study of three bioreactor configurations. The bioreactor is intended to be used for the development of tissue-engineered heart valve substitutes. Therefore it must be able to reproduce physiological flow and pressure waveforms accurately. A detailed analysis of three bioreactor arrangements is presented using mathematical models based on the windkessel (WK) approach. First, a review of the many applications of this approach in medical studies enhances its f...
Hannon, Kevin P; Evangelista, Francesco A
2016-01-01
We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order M{\\o}ller$-$Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-$\\zeta$ quality. We find that the singlet-triplet splittings ($\\Delta_\\text{ST}$) of the naphthyne isomers strongly depend on the equilibrium structures. For a consistent set of geometries, the $\\Delta_\\text{ST}$ values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.
Dill, C. C.; Young, J. C.; Roberts, B. B.; Craig, M. K.; Hamilton, J. T.; Boyle, W. W.
1985-01-01
The phase B Space Shuttle systems definition studies resulted in a generic configuration consisting of a delta wing orbiter, and two solid rocket boosters (SRB) attached to an external fuel tank (ET). The initial challenge facing the aerodynamic community was aerodynamically optimizing, within limits, this configuration. As the Shuttle program developed and the sensitivities of the vehicle to aerodynamics were better understood the requirements of the aerodynamic data base grew. Adequately characterizing the vehicle to support the various design studies exploded the size of the data base to proportions that created a data modeling/management challenge for the aerodynamicist. The ascent aerodynamic data base originated primarily from wind tunnel test results. The complexity of the configuration rendered conventional analytic methods of little use. Initial wind tunnel tests provided results which included undesirable effects from model support tructure, inadequate element proximity, and inadequate plume simulation. The challenge to improve the quality of test results by determining the extent of these undesirable effects and subsequently develop testing techniques to eliminate them was imposed on the aerodynamic community. The challenges to the ascent aerodynamics community documented are unique due to the aerodynamic complexity of the Shuttle launch. Never before was such a complex vehicle aerodynamically characterized. The challenges were met with innovative engineering analyses/methodology development and wind tunnel testing techniques.
Balabanov, Nikolai B.; Peterson, Kirk A.
2006-08-01
Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.
Configuring Web-based Media for Communication in Dispersed Project Groups
Scheepers, Rens; Nicolajsen, Hanne Westh
2006-01-01
We studied how project groups in a pharmaceutical organization communicate project content. The project groups are geographically dispersed, and operate in different time zones. In such project environments, synchronous or geographically bounded modes of communication channels (e.g., face to face...... meetings, telephone) are not always viable options. Instead, computer-based communication media such as email, project intranets and extranets become surrogate conduits for day-to-day project communication and exchange of project-related content. We examined the effect of different media configurations on...... the nature of content created by the project groups. We found that configuration decisions, notably the responsibility for content provision and who had access to content, influenced medium choice and the nature of communication taking place via the medium. More substantive content resulted when...
Agboola, Babatunde Omogbolahan
Continuum thermodynamic constitutive phase field models are developed to simulate the rate dependent, thermomechanical response and precipitate formation in shape memory alloys (SMAs). The two models are based on the application of the balance of configurational forces, a scalar order parameter (a phase field) and atomic concentration to extend standard continuum thermodynamics approach. Constitutive field equations that capture the kinetics of solid-solid martensitic phase transition in SMA and the diffusion mediated precipitate formation in an elastic solid are developed. The coupled set of thermodynamically consistent field equations results from balance of configuration forces, balance of linear momentum, balance of energy and balance of atomic species mass. The field equations capture the kinetics of phase transition, deformation and elastic wave, heat transfer and atomic diffusion respectively. The first model is thermomechanical and is used to simulate the macroscopic response of SMA such as pseudoelasticity; transformation induced pseudo-creep, stress relaxation as well as the effect of cooling rate on mechanical and thermally induced phase transformation of SMA. The second model couples diffusion with elasticity to simulate growth and coarsening of precipitate and experimentally observed concentration depletion near the precipitates Results of the simulations of the macroscopic SMA response are in very good agreement with experimental observation. Simulations suggest that rate dependent and complex thermomechanical response of SMA are due to the interaction of an inherent time scale ( as well as length scale) of phase transformation, introduced through the balance of configurational forces, with other time scales. This work contributes to improved SMA modeling, scientific understanding and design. In particular, for aerospace application under stringent requirement and severe environmental conditions. Contribution of fundamental use of balance of
Analysis of Hybrid Configuration of Coal-Based Methanol-Power Polygeneration System
Xiaosong Zhang
2010-09-01
Full Text Available
A novel hybrid configuration of a coal-based polygeneration system, which bears the configuration characteristics of both parallel and sequential polygeneration systems, is proposed and investigated. Due to its configuration characteristics, the new system performs flexible production distribution (power and methanol to coordinate the performance and capacity ratio of chemical to power and facilitate peak shaving of power generation. The performance of the new system is simulated by means of Aspen Plus. The new system has a wider range of product capacity than the sequential polygeneration system, with a range of energy saving rate of 2~14%. Compared with the two other polygeneration systems the new system has better performance at each capacity ratio. Especially at a capacity ratio of chemical production to power generation of 0.5, it is about 2% higher than sequential polygeneration system and 4.5% higher than the parallel polygeneration system. Exergy analysis is performed. Better chemical energy utilization of the syngas is obtained without component adjustment but with proper recycling of the unreacted gas.
A configurable component-based software system for magnetic field measurements
A new software system to test accelerator magnets has been developed at Fermilab. The magnetic measurement technique involved employs a single stretched wire to measure alignment parameters and magnetic field strength. The software for the system is built on top of a flexible component-based framework, which allows for easy reconfiguration and runtime modification. Various user interface, data acquisition, analysis, and data persistence components can be configured to form different measurement systems that are tailored to specific requirements (e.g., involving magnet type or test stand). The system can also be configured with various measurement sequences or tests, each of them controlled by a dedicated script. It is capable of working interactively as well as executing a preselected sequence of tests. Each test can be parameterized to fit the specific magnet type or test stand requirements. The system has been designed with portability in mind and is capable of working on various platforms, such as Linux, Solaris, and Windows. It can be configured to use a local data acquisition subsystem or a remote data acquisition computer, such as a VME processor running VxWorks. All hardware-oriented components have been developed with a simulation option that allows for running and testing measurements in the absence of data acquisition hardware
Impact of well configuration on performance of steam-based gravity drainage processes
Tamer, M.; Gates, I.D. [Calgary Univ., AB (Canada)
2009-07-01
These viscous oil sands are essentially immobile at reservoir conditions. Most in-situ recovery processes are steam-based, such cyclic steam stimulation (CSS) or steam-assisted gravity drainage (SAGD) where steam is injected into a horizontal well placed above a horizontal producer. There are several SAGD projects currently in operation in the Athabasca area. However, there are several design issues that need to be understood to develop and improve the performance of SAGD. Some examples are well configurations and operating conditions such as steam trap control and injection pressure. This paper examined the impact of position and geometry of steam injectors on the performance of SAGD processes in a heterogeneous reservoir. Different injection well configurations including single horizontal, offset SAGD, and vertical/horizontal well combinations were evaluated using a detailed, three-dimensional, geostatistically-populated, large-scale thermal reservoir simulation model. The study showed that well configuration changes the evolution of the steam conformance zone and oil flow dynamics in the reservoir. Several vertical injectors have the potential to deliver steam more efficiently than a single horizontal injector. It was concluded that a larger steam chamber volume has a larger heat transfer area, and therefore more mobilized oil and a higher production rate. 21 refs., 5 tabs., 34 figs.
No-core configuration-interaction model for the isospin- and angular-momentum-projected states
Satula, W; Dobaczewski, J; Konieczka, M
2016-01-01
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference level allows for restoring symmetries and, in turn, for calculating transition rates. [Purpose] We propose a new no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. [Methods] The method is based on solving the Hill-Wheeler-Griffin equation within a model space built of linearly-dependent states having good angular momentum and properly treated isobaric spin. The states are generated by means of the isospin and angular-momentum projection applied to a set of low-lying (multi)particle-(multi)h...
Configuration mixing within the energy density functional formalism: pathologies and cures
Lacroix, Denis; Duguet, Thomas
2008-01-01
Configuration mixing calculations performed in terms of the Skyrme/Gogny Energy Density Functional (EDF) rely on extending the Single-Reference energy functional into non-diagonal EDF kernels. The standard way to do so, based on an analogy with the pure Hamiltonian case and the use of the generalized Wick theorem, is responsible for the recently observed divergences and steps in Multi-Reference calculations. We summarize here the minimal solution to this problem recently proposed [Lacroix et al, arXiv:0809.2041] and applied with success to particle number restoration[Bender et al, arXiv:0809.2045]. Such a regularization method provides suitable corrections of pathologies for EDF depending on integer powers of the density. The specific case of fractional powers of the density[Duguet et al, arXiv:0809.2049] is also discussed.
Wang, Hong
2015-05-01
The employ of natural biomaterials as the basic building blocks of electronic devices is of growing interest for biocompatible and green electronics. Here, resistive switching (RS) devices based on naturally silk protein with configurable functionality are demonstrated. The RS type of the devices can be effectively and exactly controlled by controlling the compliance current in the set process. Memory RS can be triggered by a higher compliance current, while threshold RS can be triggered by a lower compliance current. Furthermore, two types of memory devices, working in random access and WORM modes, can be achieved with the RS effect. The results suggest that silk protein possesses the potential for sustainable electronics and data storage. In addition, this finding would provide important guidelines for the performance optimization of biomaterials based memory devices and the study of the underlying mechanism behind the RS effect arising from biomaterials. Resistive switching (RS) devices with configurable functionality based on protein are successfully achieved. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Ilie, R.; Ganushkina, N.; Toth, G.; Dubyagin, S.; Liemohn, M. W.
2015-12-01
We investigate the configuration of the geomagnetic field on the nightside magnetosphere during a quiet time interval based on National Oceanic and Atmospheric Administration Polar Orbiting Environment Satellites Medium Energy Proton and Electron Detector (NOAA/POES MEPED) measurements in combination with numerical simulations of the global terrestrial magnetosphere using the Space Weather Modeling Framework. Measurements from the NOAA/POES MEPED low-altitude data sets provide the locations of isotropic boundaries; those are used to extract information regarding the field structure in the source regions in the magnetosphere. In order to evaluate adiabaticity and mapping accuracy, which is mainly controlled by the ratio between the radius of curvature and the particle's Larmor radius, we tested the threshold condition for strong pitch angle scattering based on the MHD magnetic field solution. The magnetic field configuration is represented by the model with high accuracy, as suggested by the high correlation coefficients and very low normalized root-mean-square errors between the observed and the modeled magnetic field. The scattering criterion, based on the values of k=Rcρ ratio at the crossings of magnetic field lines, associated with isotropic boundaries, with the minimum B surface, predicts a critical value of kCR˜33. This means that, in the absence of other scattering mechanisms, the strong pitch angle scattering takes place whenever the Larmor radius is ˜33 times smaller than the radius of curvature of the magnetic field, as predicted by the Space Weather Modeling Framework.
CMS Configuration Editor: GUI based application for user analysis job definition
De Cosa, Annapaola
2010-01-01
We present the user interface and the software architecture of the Configuration Editor that is used by CMS physicists to configure their physics analysis tasks. Analysis workflows typically involve execution of a sequence of algorithms, and these are implemented as software modules that are integrated within the CMS software framework (CMSSW). In particular, a set of common analysis tools is provided in the so-called CMS Physics Analysis Toolkit (PAT) and these need to be steered and configured during the execution of an analysis job. The Python scripting language is used to define the job configuration that drives the analysis workflow. Configuring analysis jobs can be quite a challenging task, particularly for newcomers, and therefore a graphical tool, called the Configuration Editor, has been developed to facilitate the creation and inspection of these configuration files. Typically, a user-defined analysis workflow can be produced starting from a standard configuration file, applying and configuring PAT ...
Cong, Rong-Gang; Ekroos, Johan; Smith, Henrik G.;
2016-01-01
Abstract Important intermediate ecosystem services (ES) such as crop pollination and biological control of pests, which underpin the final ES agricultural yields, are mediated by mobile organisms that depend on availability of habitat and its arrangement in the landscape. It has been suggested that...... landscape-scale management (LSM) of habitat in a multi-farm setting results in higher provisioning of such ES compared to farm-scale management (FSM). However, to achieve the LSM solution, farmers' land-use decisions need to be coordinated. To this end, we develop rules based on novel landscape composition...... and configuration indices. We model farmers' interdependencies through ES in an agent-based model (ABM) and optimize land use at both the farm and landscape scales for comparison. Our analysis is based on a simple artificial landscape with homogeneous soil quality and uses crop pollination as an...
Simeoni, Ricardo
2015-06-11
This paper presents the configuration and digital signal processing details of a tablet-based hearing aid transmitting wirelessly to standard earphones, whereby the tablet performs full sound processing rather than solely providing a means of setting adjustment by streaming to conventional digital hearing aids. The presented device confirms the recognized advantages of this tablet-based approach (e.g., in relation to cost, frequency domain processing, amplification range, versatility of functionality, component battery rechargeability), and flags the future wider-spread availability of such hearing solutions within mainstream healthcare. The use of a relatively high sampling frequency was found to be beneficial for device performance, while the use of optional off-the-shelf add-on components (e.g., data acquisition device, high fidelity microphone, compact wireless transmitter/receiver, wired headphones) are also discussed in relation to performance optimization. The easy-to-follow configuration utilized is well suited to student learning/research instrumentation projects within the health and biomedical sciences. In this latter regard, the presented device was pedagogically integrated into a flipped classroom approach for the teaching of bioinstrumentation within an Allied Health Sciences School, with the subsequent establishment of positive student engagement outcomes. PMID:26779329
The optimal configuration of photovoltaic module arrays based on adaptive switching controls
Highlights: • We propose a strategy for determining the optimal configuration of a PV array. • The proposed strategy was based on particle swarm optimization (PSO) method. • It can identify the optimal module array connection scheme in the event of shading. • It can also find the optimal connection of a PV array even in module malfunctions. - Abstract: This study proposes a strategy for determining the optimal configuration of photovoltaic (PV) module arrays in shading or malfunction conditions. This strategy was based on particle swarm optimization (PSO). If shading or malfunctions of the photovoltaic module array occur, the module array immediately undergoes adaptive reconfiguration to increase the power output of the PV power generation system. First, the maximal power generated at various irradiation levels and temperatures was recorded during normal array operation. Subsequently, the irradiation level and module temperature, regardless of operating conditions, were used to recall the maximal power previously recorded. This previous maximum was compared with the maximal power value obtained using the maximum power point tracker to assess whether the PV module array was experiencing shading or malfunctions. After determining that the array was experiencing shading or malfunctions, PSO was used to identify the optimal module array connection scheme in abnormal conditions, and connection switches were used to implement optimal array reconfiguration. Finally, experiments were conducted to assess the strategy for identifying the optimal reconfiguration of a PV module array in the event of shading or malfunctions
Ricardo Simeoni
2015-06-01
Full Text Available This paper presents the configuration and digital signal processing details of a tablet-based hearing aid transmitting wirelessly to standard earphones, whereby the tablet performs full sound processing rather than solely providing a means of setting adjustment by streaming to conventional digital hearing aids. The presented device confirms the recognized advantages of this tablet-based approach (e.g., in relation to cost, frequency domain processing, amplification range, versatility of functionality, component battery rechargeability, and flags the future wider-spread availability of such hearing solutions within mainstream healthcare. The use of a relatively high sampling frequency was found to be beneficial for device performance, while the use of optional off-the-shelf add-on components (e.g., data acquisition device, high fidelity microphone, compact wireless transmitter/ receiver, wired headphones are also discussed in relation to performance optimization. The easy-to-follow configuration utilized is well suited to student learning/research instrumentation projects within the health and biomedical sciences. In this latter regard, the presented device was pedagogically integrated into a flipped classroom approach for the teaching of bioinstrumentation within an Allied Health Sciences School, with the subsequent establishment of positive student engagement outcomes.
V-Model based Configuration Management Program for New-Build Nuclear Power Plant
An, Kyungik [PartDB Co. Ltd., Daejeon (Korea, Republic of); Cho, Yoon Sang [KHNP Co. Ltd., Daejeon (Korea, Republic of); Freeland, Kent R. [Industrial Analysts Incorporated, New Hampshire (United States)
2014-05-15
As NPP operators undertook design basis reconstitution efforts, they began to realize that the design basis is a foundation for Configuration Management (CM). This realization was made evident in the magnitude of the problems that were being observed. This experience also raised serious questions about how the information being developed to produce the design basis documents would be kept up to date in the future. A process to reconstitute the design basis is likely to be ineffective if CM controls are not in place. The right IT solution for CM depends upon a number of factors, including the nuclear power plant culture, budget, target technology, and the nuclear power plant owner/operator's standards, requirements and limitations for its generating fleet. Comprehensive CM Program for NPP is the single greatest strategy to meet the commitment to nuclear excellence. The safety and viability of nuclear power, particularly at the fleet level, depends upon the development of positive design control and design basis to better understanding plant operating dynamics and margin management, along with technology to control the realization of such design in the physical plant. However the most of plant facilities are modified many times, often without suitable support needed to confirm with their design base and to update their engineering data, maintenance rules and operating procedures. This lack of equilibrium between the requirements, design information and physical plant still remains a important issue. This study focuses on how to manage the configuration information of NPP using systems engineering V-model approach, and proposes data model to manage the configuration information in relation to manage their life cycle. Comprehensive CM Program and IMS for NPP life cycle support is the greatest strategy to meet the commitment to nuclear safety.
V-Model based Configuration Management Program for New-Build Nuclear Power Plant
As NPP operators undertook design basis reconstitution efforts, they began to realize that the design basis is a foundation for Configuration Management (CM). This realization was made evident in the magnitude of the problems that were being observed. This experience also raised serious questions about how the information being developed to produce the design basis documents would be kept up to date in the future. A process to reconstitute the design basis is likely to be ineffective if CM controls are not in place. The right IT solution for CM depends upon a number of factors, including the nuclear power plant culture, budget, target technology, and the nuclear power plant owner/operator's standards, requirements and limitations for its generating fleet. Comprehensive CM Program for NPP is the single greatest strategy to meet the commitment to nuclear excellence. The safety and viability of nuclear power, particularly at the fleet level, depends upon the development of positive design control and design basis to better understanding plant operating dynamics and margin management, along with technology to control the realization of such design in the physical plant. However the most of plant facilities are modified many times, often without suitable support needed to confirm with their design base and to update their engineering data, maintenance rules and operating procedures. This lack of equilibrium between the requirements, design information and physical plant still remains a important issue. This study focuses on how to manage the configuration information of NPP using systems engineering V-model approach, and proposes data model to manage the configuration information in relation to manage their life cycle. Comprehensive CM Program and IMS for NPP life cycle support is the greatest strategy to meet the commitment to nuclear safety
An MDE-based approach for solving configuration problems: An application to the Eclipse platform
Doux, Guillaume; Albert, Patrick; Barbier, Gabriel; Cabot, Jordi; Didonet Del Fabro, Marcos; Lee, Scott
2011-01-01
International audience Most of us have experienced configuration issues when installing new software applications. Finding the right configuration is often a challenging task since we need to deal with many dependencies between plug-ins, components, libraries, packages, etc; sometimes even regarding specific versions of the involved artefacts. Right now, most configuration engines are adhoc tools designed for specific configuration scenarios. This makes their reuse in different contexts ve...
Computer aided system for generating fuel shuffling configurations based on knowledge engineering
In a PWR core, approximately 1/3 of the burned fuels are replaced by fresh fuels after about a year's operation. Reload cores are designed so as to minimize the radial power peaking factor under design requirements and some administrative constraints. The conventional way of generating an appropriate fuel loading pattern is a method of trial error, which is laborious and requires much computer time. A computer aided system has therefore been developed to speed up and make more efficient the determination of fuel shuffling configurations in reload cores. The system consists of a rule-base system employing artificial intelligence techniques, a pin-wise diffusion code and a feedback program based on fuel assembly power distributions. It was successfully applied to cores with only burnable poison rods, with gadolinium-dispersed fuels and also to cores employing low leakage fuel management strategy. (author)
Donor-Acceptor Heterojunction Configurations Based on DNA-Multichromophore Arrays.
Nakamura, Mitsunobu; Tsuto, Koji; Jomura, Ayumi; Takada, Tadao; Yamana, Kazushige
2015-08-10
Multichromophore arrays of bis(2-thienyl)diketopyrrolopyrrole (DPP) and naphthalenediimide (NDI) with two Zn(II) -cyclens were constructed using thymidine DNA as a scaffold through the binding of the Zn(II) -cyclens with thymine bases. We demonstrate photocurrent generation in a donor-acceptor heterojunction configuration consisting of the DPP (donor) and NDI (acceptor) arrays co-immobilized on an Au electrode. The co-immobilized electrode exhibited good photocurrent responses because of the efficient charge separation between the DPP and NDI arrays. In contrast, an immobilized electrode consisting of randomly assembled DPP-NDI arrays generated no photocurrent response because DPP formed ground-state charge-transfer complexes with NDI in the randomly assembled arrays. Therefore, our approach to generate donor-acceptor heterojunctions based on DNA-multichromophore arrays is a useful method to efficiently generate photocurrent. PMID:26179473
Quadcopter Aggressive Maneuvers along Singular Configurations: An Energy-Quaternion Based Approach
Ayman A. El-Badawy
2016-01-01
Full Text Available Automatic aggressive maneuvers with quadcopters are regarded as a highly challenging control problem. The aim is to tackle the singularities that exist in a vertical looping maneuver. Modeling singularities are resolved by writing the equations-of-motion of the quadcopter in quaternion form. Physical singularities due to underactuation are resolved by using an energy-based control. Energy-based control is utilized to overcome the uncontrollability of the quadcopter at physical singular configurations, for instance, when commanding the quadcopter to gain altitude while pitched at 90∘. Three looping strategies (circular, clothoidal, and newly developed constant thrust are implemented on a nonlinear model of the quadcopter. The three looping strategies are discussed along with their advantages and limitations.
A Model-based Approach to Reactive Self-Configuring Systems
Williams, Brian C.; Nayak, P. Pandurang
1996-01-01
This paper describes Livingstone, an implemented kernel for a self-reconfiguring autonomous system, that is reactive and uses component-based declarative models. The paper presents a formal characterization of the representation formalism used in Livingstone, and reports on our experience with the implementation in a variety of domains. Livingstone's representation formalism achieves broad coverage of hybrid software/hardware systems by coupling the concurrent transition system models underlying concurrent reactive languages with the discrete qualitative representations developed in model-based reasoning. We achieve a reactive system that performs significant deductions in the sense/response loop by drawing on our past experience at building fast prepositional conflict-based algorithms for model-based diagnosis, and by framing a model-based configuration manager as a prepositional, conflict-based feedback controller that generates focused, optimal responses. Livingstone automates all these tasks using a single model and a single core deductive engine, thus making significant progress towards achieving a central goal of model-based reasoning. Livingstone, together with the HSTS planning and scheduling engine and the RAPS executive, has been selected as the core autonomy architecture for Deep Space One, the first spacecraft for NASA's New Millennium program.
Flow-acoustic Characterisation of a Cavity-based Combustor Configuration
Krishna Kant Agarwal
2011-10-01
Full Text Available This study concerns the flow-acoustic characterisation of a cavity-based combustor configuration. A well-validated numerical tool has been used to simulate the unsteady, two-dimensional reacting flow. Initially, a conventional flow over a cavity with dimensions and conditions corresponding to a compact cavity combustor was studied. Cavity mass injections in the form of fuel and air injections required for trapped vortex formation were then employed and the resonance features of this configuration were studied. The results indicate that the cavity depth mode resonance mechanism is dominant at the conditions studied in this work and that the oscillation frequencies do not change with cavity air injection. This observation is important since it implies that the only important variable which can alter resonant frequencies is the cavity depth. With combustion, the pressure oscillation amplitude was observed to increases significantly due to periodic entrainment of the cavity air jet and fluctuation of fuel-air mixture composition to produce highly fluctuating heat-release rates. The underlying mechanisms of the unsteady flow in the cavity combustor identified in this study indicate the strong dependence of the acoustics on the cavity injection strategies.Defence Science Journal, 2011, 61(6, pp.523-528, DOI:http://dx.doi.org/10.14429/dsj.61.870
Self-Configuring Indoor Localization Based on Low-Cost Ultrasonic Range Sensors
Can Basaran
2014-10-01
Full Text Available In smart environments, target tracking is an essential service used by numerous applications from activity recognition to personalized infotaintment. The target tracking relies on sensors with known locations to estimate and keep track of the path taken by the target, and hence, it is crucial to have an accurate map of such sensors. However, the need for manually entering their locations after deployment and expecting them to remain fixed, significantly limits the usability of target tracking. To remedy this drawback, we present a self-configuring and device-free localization protocol based on genetic algorithms that autonomously identifies the geographic topology of a network of ultrasonic range sensors as well as automatically detects any change in the established network structure in less than a minute and generates a new map within seconds. The proposed protocol significantly reduces hardware and deployment costs thanks to the use of low-cost off-the-shelf sensors with no manual configuration. Experiments on two real testbeds of different sizes show that the proposed protocol achieves an error of 7.16~17.53 cm in topology mapping, while also tracking a mobile target with an average error of 11.71~18.43 cm and detecting displacements of 1.41~3.16 m in approximately 30 s.
Hyperfine coupling constants from internally contracted multireference perturbation theory
Shiozaki, Toru
2016-01-01
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property using the relaxed CASPT2 spin-density matrix that takes into account orbital and configurational relaxation due to dynamical electron correlation. The first-order unrelaxed spin-density matrix is calculated from one- and two-body spin-free counterparts that are readily available in the CASPT2 nuclear gradient program [M. K. MacLeod and T. Shiozaki, J. Chem. Phys. 142, 051103 (2015)], whereas the second-order part is computed directly using the newly extended automatic code generator. The relaxation contribution is then calculated from the so-called Z-vectors that are available in the CASPT2 nuclear gradient program. Numerical results are presented for the CN and AlO radicals, for which the CASPT2 values are comparable (or, even superior in some cases) to the ones computed ...
Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E
2013-01-01
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodolo...
An optimized readout configuration based on a charge preamplifier with pulsed-reset has been designed for Silicon Drift Detectors (SDDs) to be used in Particle Induced X-ray Emission (PIXE) measurements. The customized readout electronics is able to manage the large pulses originated by the protons backscattered from the target material that would otherwise cause significant degradation of X-ray spectra and marked increase in dead time. In this way, the excellent performance of SDDs can be exploited in high-quality proton-induced spectroscopy of low- and medium-energy X-rays. This paper describes the designed readout architecture and the performance characterization carried out in a PIXE setup with MeV proton beams.
Lefevre, Sara; Héloin, Alexandre; Pitrat, Delphine; Mulatier, Jean-Christophe; Vanthuyne, Nicolas; Jean, Marion; Dutasta, Jean-Pierre; Guy, Laure; Martinez, Alexandre
2016-04-15
New host compounds combining a cyclotriveratrylene (CTV) unit and three binaphthol moieties have been synthesized enantiomerically and diastereomerically pure. The use of a chemical correlation allows for the assignment of their absolute configuration. The energy barrier of epimerization was measured, suggesting that no intramolecular hydrogen bonding occurs between the hydroxyl groups of the binaphthols. These open-shell host compounds were then tested in the recognition of carbohydrates; a preferential binding of mannose toward glucose was observed, and good diastereoselectivities were reached (up to 1:10). This recognition of sugar derivatives by open-shell CTV-based host compounds is unprecedented and opens up the way for a wider use of this easily accessible class of molecules as chiral sensors. PMID:27010215
We describe new results of development of novel generation cylindrical plasma devices based on the electrostatic plasma lens configuration and concept of electrons magnetic insulation. The crossed electric and magnetic fields plasma lens configuration provides us with the attractive and suitable method for establishing a stable plasma discharge at low pressure. Using plasma lens configuration in this way some cost-effective plasma devices were developed for ion treatment and deposition of exotic coatings and the effective lens was first proposed for manipulating high-current beams of negatively charged particles. Here we describe operation and features of these plasma devices, and results of theoretical consideration of mechanisms determining their optimal operation conditions.
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
Karol Kowalski; Piotr Piecuch
2002-01-01
Abstract: Some recent advances in the area of multi-reference coupled-cluster theory of the state-universal type are overviewed. An emphasis is placed on the following new developments: (i) the idea of combining the state-universal multi-reference coupled-cluster singles and doubles method (SUMRCCSD) with the multi-reference many-body perturbation theory (MRMBPT), in which cluster amplitudes of the SUMRCCSD formalism that carry only core and virtual orbital indices are replaced by their first...
A multi-point laser Doppler vibrometer with fiber-based configuration
Laser Doppler vibrometer (LDV) is a non-contact optical interferometric system to measure vibrations of structures and machines with a high precision. Normal LDV can only offer a single-point measurement. Scanning LDV is usually impractical to do measurement on transient events. In this paper, a fiber-based self-synchronized multi-point LDV is proposed. The multiple laser beams with different frequency shifts are generated from one laser source. The beams are projected onto a vibrating object, reflected and interfered with a common reference beam. The signal including vibration information of multiple spatial points is captured by one single-pixel photodetector. The optical system is mainly integrated by fiber components for flexibility in measurement. Two experiments are conducted to measure a steady-state simple harmonic vibration of a cantilever beam and a transient vibration of a beam clamped at both ends. In the first measurement, a numerical interpolation is applied to reconstruct the mode shape with increased number of data points. The vibration mode obtained is compared with that from FEM simulation. In transient vibration measurement, the first five resonant frequencies are obtained. The results show the new-reported fiber-based multipoint LDV can offer a vibration measurement on various spatial points simultaneously. With the flexibility of fiber configuration, it becomes more practical for dynamic structural evaluation in industrial areas
Exergy analysis of a novel configuration of desiccant based evaporative air conditioning system
Highlights: • A procedure is developed for exergy analyses of the system. • The exergy transports between the components are determined. • The exergy efficiency of the whole system is 40.7% at 15 °C reference temperature. - Abstract: In this work, a process is developed for exergy analyses of a novel configuration of desiccant based an evaporative air conditioning system. The exergy transfer and destruction between the components of the system are defined for the average measured variables obtained from the experimental results. The exergy formulations are carried out to the experimental system using the data collected during a typical operation of the system. The exergy output, specific flow exergy, exergy destruction, exergy input and exergy efficiency are determined. Furthermore, the sustainability assessment and relative irreversibility of components are obtained. It is found that the exergy efficiency of the entire experimental unit is 40.7% at a reference temperature of 15 °C. It is also observed that the exergy efficiencies of the entire system varies between 56% and 25% for reference temperature of 0–30 °C, respectively. The effects of reference temperature on the performance of the studied system are investigated. Based on the investigation, it is seen that an exergy analysis can provide beneficial knowledge with respect to the theoretical upper limit of the system performance
A high level description language is presented for the purpose of automatically configuring large heterogeneous networked unix environments, based on class-oriented abstractions. The configuration engine is portable and easily extensible
The state-selective (SS) multi-reference (MR) coupled-cluster (CC) method exploiting the single-reference (SR) formalism [P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993)] is applied to the first excited totally symmetric singlet state of a prototype molecular system composed of eight hydrogen atoms. Minimum basis set is employed and various geometries are considered. The SS CC energies are compared with the results of the state-universal (SU) MR CC calculations involving single and double excitations (CCSD) as well as with the exact energies obtained using the full configuration interaction method. Comparison is also made with the results of the standard SR CCSD calculations. In both nondegenerate and quasidegenerate regions, our SS CC theory truncated at double excitations [SS CCSD(TQ) method] provides much better description of the first excited state than the genuine multi-determinantal SU CCSD formalism
Preparation of the spacer for narrow electrode gap configuration in ionization-based gas sensor
Saheed, Mohamed Shuaib Mohamed; Mohamed, Norani Muti; Burhanudin, Zainal Arif [Electrical and Electronic Engineering, Universiti Teknologi PETRONAS, Seri Iskandar, Tronoh, Perak. (Malaysia); Fundamental and Applied Science, Universiti Teknologi PETRONAS, Seri Iskandar, Tronoh, Perak. (Malaysia); Electrical and Electronic Engineering, Universiti Teknologi PETRONAS, Seri Iskandar, Tronoh, Perak. (Malaysia)
2012-09-26
Carbon nanotubes (CNTs) have started to be developed as the sensing element for ionization-based gas sensors due to the demand for improved sensitivity, selectivity, stability and other sensing properties beyond what can be offered by the conventional ones. Although these limitations have been overcome, the problems still remain with the conventional ionization-based gas sensors in that they are bulky and operating with large breakdown voltage and high temperature. Recent studies have shown that the breakdown voltage can be reduced by using nanostructured electrodes and narrow electrode gap. Nanostructured electrode in the form of aligned CNTs array with evenly distributed nanotips can enhance the linear electric field significantly. The later is attributed to the shorter conductivity path through narrow electrode gap. The paper presents the study on the design consideration in order to realize ionization based gas sensor using aligned carbon nanotubes array in an optimum sensor configuration with narrow electrode gap. Several deposition techniques were studied to deposit the spacer, the key component that can control the electrode gap. Plasma spray deposition, electron beam deposition and dry oxidation method were employed to obtain minimum film thickness around 32 {mu}m. For plasma spray method, sand blasting process is required in order to produce rough surface for strong bonding of the deposited film onto the surface. Film thickness, typically about 39 {mu}m can be obtained. For the electron beam deposition and dry oxidation, the film thickness is in the range of nanometers and thus unsuitable to produce the spacer. The deposited multilayer film consisting of copper, alumina and ferum on which CNTs array will be grown was found to be removed during the etching process. This is attributed to the high etching rate on the thin film which can be prevented by reducing the rate and having a thicker conductive copper film.
Recent work from our research group has demonstrated that symmetry-projected Hartree–Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C2 dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model C2v insertion pathway for BeH2. The variational excited state methodology developed in this work has two remarkable traits: it is fully black-box and will be applicable to fairly large systems thanks to its mean-field computational cost
Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77005 (United States); Rodríguez-Guzmán, R.; Scuseria, Gustavo E. [Department of Chemistry, Rice University, Houston, Texas 77005 (United States); Department of Physics and Astronomy, Rice University, Houston, Texas 77005 (United States)
2013-12-14
Recent work from our research group has demonstrated that symmetry-projected Hartree–Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C{sub 2} dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model C{sub 2v} insertion pathway for BeH{sub 2}. The variational excited state methodology developed in this work has two remarkable traits: it is fully black-box and will be applicable to fairly large systems thanks to its mean-field computational cost.
'Full text:' Conventional submarines employ an electric propulsion system, based on energy storage in batteries which are recharged using diesel motors connected to generator alternators. This limits their autonomy underwater given that it will be depend on the amount of energy that can be stored in the batteries; currently, a normal value is to have energy to navigate for three days at low speed. As of from the WWII, several shipyards began to carry out research on propulsion systems for submarines that would be capable of operating under anaerobic conditions, independent of the air (AIP Systems). Since then, several proposals have been considered, but there is one option that several navies are currently putting their trust in: fuel cells. The objective of this Project is to stress the different configurations that can be considered to this end, as regards the transportation of hydrogen and oxygen. From the hydrogen point of view, the possibilities of transporting it in metal hydrides or its on-board production through the reforming of different fuels (gas-oil, ethanol, methanol), are analyzed. This study also compares auxiliary systems (including CO2 removers), and proposes solutions, some of which are under development, indicating which are currently being considered to a greater extent. (author)
Manro, M. E.; Manning, K. J. R.; Hallstaff, T. H.; Rogers, J. T.
1975-01-01
A wind tunnel test of an arrow-wing-body configuration consisting of flat and twisted wings, as well as a variety of leading- and trailing-edge control surface deflections, was conducted at Mach numbers from 0.4 to 1.1 to provide an experimental pressure data base for comparison with theoretical methods. Theory-to-experiment comparisons of detailed pressure distributions were made using current state-of-the-art attached and separated flow methods. The purpose of these comparisons was to delineate conditions under which these theories are valid for both flat and twisted wings and to explore the use of empirical methods to correct the theoretical methods where theory is deficient.
Cheol-Kwan Yang
2009-10-01
Full Text Available This paper considers the best sensor configuration and fault accommodation problem for inertial navigation systems which use seven inertial sensors such as gyroscopes and accelerometers. We prove that when six inertial sensors are used, the isolation of a double fault cannot be achieved for some combinations of fault magnitudes, whereas when seven inertial sensors are used, the isolation of any double fault can be achieved. There are many configurations which provide the minimum position errors. This paper proposes four configurations which show the best navigation performance and compares their FDI performances. Considering the FDI performance and the complexity of the accommodation rule, we choose one sensor configuration and provide accommodation rules for double faults. A Monte Carlo simulation is performed to show that the accommodation rules work well.
ACES-Based Testbed and Bayesian Game-Theoretic Framework for Dynamic Airspace Configuration Project
National Aeronautics and Space Administration — The key innovation in this effort is the development of algorithms and a framework for automated Dynamic Airspace Configuration (DAC) using a cooperative Bayesian...
Holmes, Adam; Umrigar, Cyrus
2016-01-01
We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm makes use of two parameters that control the tradeoff between speed and accuracy, one which controls the selection of determinants to add to a variational wavefunction, and one which controls the the selection of determinants used to compute the perturbative correction to the variational energy. We show that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis. We then demonstrate the speed and accuracy of HCI by recovering the full configuration interaction energy of both the carbon dimer in the cc-pVTZ basis and the strongly-correlated chromium dimer in the Ahlrichs VDZ basis, correlating all electrons, to an accuracy of better than 1 mHa, in just a few min...
eDT and Model-based Configuration of 12GeV CEBAF
Turner, Dennison L. [Jefferson Lab, Newport News, VA (United States)
2015-09-01
This poster will discuss model-driven setup of CEBAF for the 12GeV era, focusing on the elegant Download Tool (eDT). eDT is a new operator tool that generates magnet design setpoints for various machine energies and pass configurations. eDT was developed in the effort towards a process for reducing machine configuration time and reproducibility by way of an accurate accelerator model.
eDT and Model-based Configuration of 12GeV CEBAF
This poster will discuss model-driven setup of CEBAF for the 12GeV era, focusing on the elegant Download Tool (eDT). eDT is a new operator tool that generates magnet design setpoints for various machine energies and pass configurations. eDT was developed in the effort towards a process for reducing machine configuration time and reproducibility by way of an accurate accelerator model.
Galán Márquez, Fermín
2010-01-01
The goal of the present dissertation is to improve the current state of the art in configuration management in networking experimentation infrastructures (testbeds). In particular, our goal is to solve the scenario technology-dependency problem, so the same scenarios can be reused in different testbeds. In order to achieve this goal, three objectives have to be addressed. First, to develop a model-driven configuration management architecture that decouples scenario specifications from the...
Zhang, Linda; You, Xiao; Jiao, Jianxin Roger; Helo, Petri
2009-01-01
Abstract Supply chain configuration lends itself to be an effective means to deal with product differentiation and customization throughout a supply chain network. It essentially entails the instantiation of a generic supply chain network to specific supply chains in accordance with diverse customer requirements. The linchpin of supply chain configuration lies in the coordination of product, process and logistics decisions in relation to a variety of customer orders. This paper aim...
Sharma, Sandeep
2014-01-01
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order wavefunctions so obtained can also be used to compute the third order energy with little overhead. Our formulation has several advantages including (i) flexibility with respect to the choice of zeroth order Hamiltonian, (ii) recovery of the exact uncontracted multi-reference perturbation theory energies in the limit of large MPS bond dimension, (iii) no requirement to compute high body density matrices, (iv) an embarrassingly parallel algorithm (scaling up to the number of virtual orbitals, squared, processors). Preliminary numerical examples show that the MPS bond dimension required for accurate first order wavefunctions scales sub-linearly with the size of the basis.
Sharma, Sandeep; Chan, Garnet Kin-Lic
2014-01-01
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order wavefunctions so obtained can also be used to compute the third order energy with little overhead. Our formulation has several advantages including (i) flexibility with respect to the choice of zeroth order Hamiltonian, (ii) recovery of the exact uncontracted multi-ref...
Conroy, Erin M.; Algar, W. Russ
2014-03-01
Semiconductor quantum dots (QDs) continue to emerge as a highly advantageous platform for bioanalysis. Their unique physical and optical properties are especially well suited for Förster resonance energy transfer (FRET)-based bioprobes. Concentric FRET configurations are a recent development in this area of research and are best described as QD bioconjugates where multiple energy transfer pathways have been assembled around the central QD. Concentric FRET configurations permit multiplexed bioanalysis using one type of QD vector, but require more sophisticated analyses than conventional FRET pairs. In this paper, we describe the design and characterization of a new concentric FRET configuration that assembles both a fluorescent dye, Alexa Fluor 555 or Alexa Fluor 647, and a dark quencher, QSY9, at different ratios around a central CdSeS/ZnS QD. It was found that the magnitudes of the total photoluminescence (PL) intensity and either the A555/QD or A647/QD PL ratio can be related to the number of QSY9 and A555 or A647 per QD. The trends in these parameters with changes in the number of each dye molecule per QD have both similarities and differences between configurations with A555 and A647. In each case, a system of equations can be defined to permit calculation of the number of each dye molecule per QD from PL measurements. Both of these dark quencher-based concentric FRET configurations are therefore good candidates for quantitative, multiplexed bioanalysis.
The thermal control of electronic components is aimed at ensuring their use in a temperature range compatible with their performances. This paper presents an experimental study of the behavior of phase change materials (PCMs) as the cooling system for electronic devices. Four configurations are used to control the increase in the system temperature: pure PCM, PCM in a silicone matrix, PCM in a graphite matrix and pure PCM in a system of fins. Thermo-physical properties of different PCMs are determined and found to be desirable for application in this study. Solid liquid interface visualization and temperature evolution are employed to understand the mechanism of heat transfer during the different stages. Results indicated that the inclusion of PCM can lower component increase temperature and extends twice the critical time of the heat sink. The use of Graphite matrix filled by PCM showed more improvement on system thermal performance than silicon matrix. Also, for the same fraction of copper, it was found that incorporating long copper fins with suitable spacing into PCM, can enhance heat distribution into PCM leading to longer remain component temperature below the critical limit. This work therefore shows that the combination of PCM and long, well-spaced fins presents an effective means for thermal control of electronic devices. - Highlights: • Study on thermal performance of different PCM based heat sink in electronic cooling. • Examination of heat transfer mechanism into heat sink for different conditions. • Graphite matrix shows more efficiency than silicon. • Inclusion PCM can reduce temperature increasing. • Heat sink with longer well spaced fins can extend longer the critical time
Yang, Dong; Wang, Shun; Lu, Ping; Liu, Deming
2014-11-01
We propose and fabricate a new type fiber acoustic sensor based on dual fiber Bragg gratings (FBGs) configuration. The acoustic sensor head is constructed by putting the sensing cells enclosed in an aluminum cylinder space built by two Cband FBGs and a titanium diaphragm of 50 um thickness. One end of each FBG is longitudinally adhered to the diaphragm by UV glue. Both of the two FBGs are employed for reflecting light. The dual FBGs play roles not only as signal transmission system but also as sensing component, and they demodulate each other's optical signal mutually during the measurement. Both of the two FBGs are pre-strained and the output optical power experiences fluctuation in a linear relationship along with a variation of axial strain and surrounding acoustic interference. So a precise approach to measure the frequency and sound pressure of the acoustic disturbance is achieved. Experiments are performed and results show that a relatively flat frequency response in a range from 200 Hz to 1 kHz with the average signal-to-noise ratio (SNR) above 21 dB is obtained. The maximum sound pressure sensitivity of 11.35mV/Pa is achieved with the Rsquared value of 0.99131 when the sound pressure in the range of 87.7-106.6dB. It has potential applications in low frequency signal detection. Owing to its direct self-demodulation method, the sensing system reveals the advantages of easy to demodulate, good temperature stability and measurement reliability. Besides, performance of the proposed sensor could be improved by optimizing the parameters of the sensor, especially the diaphragm.
Kumar, A.; Jha, P.; Samanta, S.; Singh, A.; Debnath, A. K.; Aswal, D. K.; Gupta, S. K.
2016-05-01
Organic Field Effect Transistors (OFETs) are being investigated for a number of low-cost, large area applications; particularly those that are compatible with flexible plastic substrates. Development of low temperature processes can make way for OFETs to be integrated on flexible plastic substrates. Here we have made systematic studies on OFETs in different configurations wherein we have chosen Cobalt Phthalocyanine (CoPc) as active material. We have found the best mobility (1.86 × 10-5 cm2/V-s) in Bottom Gate Top Contact configuration. However, threshold voltage (-5V) and On off ratio (62)were found to be better in Top Gate Bottom Contact configuration The electromechanical properties of the Bottom Gate Top Contact transistors were studied by measuring the transfer characteristics of the devices in bend condition and thereby calculating mobility under different radii of bending. No significant change in the mobility of the device was observed under bent conditions.
The LCAO approximation has been used in deriving the equations in the multiconfiguration self-consistent field method, in which the function is taken as the superposition of the ground configuration and a singly excited singlet one (the MCSCF CI method). In the energy functional, one can vary not only the configurational factors and the molecular orbitals (LCAO coefficients) but also parameters governing the basis functions in a nonlinear fashion. The formulation in density-matrix terms enables one to overlook the individual configurational factors and LCAO coefficients and to operate with entire matrices constructed from them. There is a discussion of possible ways of solving the equations iteratively and of the area of application
Operational Dynamic Configuration Analysis
Lai, Chok Fung; Zelinski, Shannon
2010-01-01
Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified
A novel multireceiver communications system configuration based on optimal estimation theory
Kumar, R.
1990-01-01
A multireceiver configuration for the purpose of carrier arraying and/or signal arraying is presented. Such a problem arises for example, in the NASA Deep Space Network where the same data-modulated signal from a spacecraft is received by a number of geographically separated antennas and the data detection must be efficiently performed on the basis of the various received signals. The proposed configuration is arrived at by formulating the carrier and/or signal arraying problem as an optimal estimation problem. Two specific solutions are proposed. The first solution is to simultaneously and optimally estimate the various phase processes received at different receivers with coupled phase locked loops (PLLs) wherein the individual PLLs acquire and track their respective receivers' phase processes, but are aided by each other in an optimal manner. However, when the phase processes are relatively weakly correlated, and for the case of relatively high values of symbol energy-to-noise spectral density ratio, a novel configuration for combining the data modulated, loop-output signals is proposed. The scheme can be extended to the case of low symbol energy-to-noise case by performing the combining/detection process over a multisymbol period. Such a configuration results in the minimization of the effective radio loss at the combiner output, and thus a maximization of energy per bit to noise-power spectral density ration is achieved.
The Transition to a Configurator Based Design Process in an MTO+C+E Environment
Ahrens, Fred
2009-01-01
University student internships can be an important pre-professional experience for the student and be an immense benefit to an employer. Because of the findings of a 6-Sigma project to reduce engineering errors, a design configurator was to be rebuilt to include updated design information and expanded product coverage. Lacking available full time…
Clemente Fernández, Francisco Javier; Monzó Cabrera, Juan; Pedreño Molina, Juan Luis; Lozano Guerrero, Antonio José; Fayos Fernández, José; Díaz Morcillo, Alejandro Benedicto
2012-01-01
In this work a new sensor-based self-configurable waveguide bandstop filter that uses a combination of metallic irises and reconfigurable posts for reducing the energy leakage in industrial microwave ovens is presented and validated through a procedure fully based on measurements. Several optimization and reconfiguration alternatives of the moving posts such as genetic algorithms and parametric sweeps are assessed. Results show that good attenuation values can be obtained for all the analy...
B. Torres
2013-03-01
Full Text Available A sensitivity study of the aerosol optical properties retrieval to the geometrical configuration of the ground-based sky radiometer observations is carried out through the inversion tests. Specifically, the study is focused on the principal plane and almucantar observation, since these geometries are employed in Aeronet (AErosol RObotic NETwork. The following effects has been analyzed with simulated data for both geometries: sensitivity of the retrieval to variability of the observed scattering angle range, uncertainties in the assumptions of the aerosol vertical distribution and surface reflectance, possible instrument pointing errors and the effects of the finite field of view. The synthetic observations of radiometer in the tests were calculated using a previous climatology data of retrieved aerosol over three Aeronet sites: Mongu (Zambia for biomass burning aerosol, Goddard Space Flight Center (Maryland-USA for urban aerosol and Solar Village (Saudi Arabia for desert dust aerosol. The results show that almucantar retrievals, in general, are more reliable than principal plane retrievals in presence of the analyzed error sources. This fact partially can be explained by to practical advantages of almucantar geometry: the symmetry between its left and right branches that helps to eliminate some observational uncertainties and the constant value of optical mass constant during the measurements that makes almucantar observations nearly independent on vertical variability of aerosol. Nevertheless, almucantar retrievals present instabilities at high sun observations due to the reduction of the scattering angle range coverage resulting in decrease of information content. The last part of the study is devoted to identification of possible differences between the aerosol retrieval results obtained from real Aeronet data using both geometries. In particular, we have compared Aeronet retrievals at three different key sites: Mongu (biomass burning
A graph based algorithm for adaptable dynamic airspace configuration for NextGen
Savai, Mehernaz P.
The National Airspace System (NAS) is a complicated large-scale aviation network, consisting of many static sectors wherein each sector is controlled by one or more controllers. The main purpose of the NAS is to enable safe and prompt air travel in the U.S. However, such static configuration of sectors will not be able to handle the continued growth of air travel which is projected to be more than double the current traffic by 2025. Under the initiative of the Next Generation of Air Transportation system (NextGen), the main objective of Adaptable Dynamic Airspace Configuration (ADAC) is that the sectors should change to the changing traffic so as to reduce the controller workload variance with time while increasing the throughput. Change in the resectorization should be such that there is a minimal increase in exchange of air traffic among controllers. The benefit of a new design (improvement in workload balance, etc.) should sufficiently exceed the transition cost, in order to deserve a change. This leads to the analysis of the concept of transition workload which is the cost associated with a transition from one sectorization to another. Given two airspace configurations, a transition workload metric which considers the air traffic as well as the geometry of the airspace is proposed. A solution to reduce this transition workload is also discussed. The algorithm is specifically designed to be implemented for the Dynamic Airspace Configuration (DAC) Algorithm. A graph model which accurately represents the air route structure and air traffic in the NAS is used to formulate the airspace configuration problem. In addition, a multilevel graph partitioning algorithm is developed for Dynamic Airspace Configuration which partitions the graph model of airspace with given user defined constraints and hence provides the user more flexibility and control over various partitions. In terms of air traffic management, vertices represent airports and waypoints. Some of the major
Design of an Oximeter Based on LED-LED Configuration and FPGA Technology
Radovan Stojanovic
2013-01-01
Full Text Available A fully digital photoplethysmographic (PPG sensor and actuator has been developed. The sensing circuit uses one Light Emitting Diode (LED for emitting light into human tissue and one LED for detecting the reflectance light from human tissue. A Field Programmable Gate Array (FPGA is used to control the LEDs and determine the PPG and Blood Oxygen Saturation (SpO2. The configurations with two LEDs and four LEDs are developed for measuring PPG signal and Blood Oxygen Saturation (SpO2. N-LEDs configuration is proposed for multichannel SpO2 measurements. The approach resulted in better spectral sensitivity, increased and adjustable resolution, reduced noise, small size, low cost and low power consumption.
Observation of a $\\gamma$-band based on two-quasiparticle configuration in $^{70}$Ge
Raju, M Kumar; Muralithar, S; Singh, R P; Bhat, G H; Sheikh, J A; Tandel, S K; Sugathan, P; Reddy, T Seshi; Rao, B V Thirumala; Bhowmik, R K
2016-01-01
The structure of $^{70}$Ge has been studied through in-beam gamma ray spectroscopy. A new band structure is identified that leads to forking of the ground-state band into two excited bands. Band structures have been investigated using the microscopic triaxial projected shell model approach. The observed forking is demonstrated to result from almost simultaneous band crossing of the two neutron aligned and the \\gamma-band built on this two-quasiparticle configuration with the ground-state band.
Multi-configuration time-dependent density-functional theory based on range separation
Fromager, Emmanuel; Jensen, Hans Jørgen Aa
2012-01-01
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration-Self-Consistent Field (MCSCF) treatment with an adiabatic short-range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H2, Be and ferrocene, considering both short-range local density (srLDA) and generalized gradient (srGGA) approximations. In contrast to regular TD-DFT, TD-MC-srDFT can describe double excitations. As expected, when modeling long-range interactions with the MCSCF model instead of the adiabatic Buijse-Baerends density-matrix functional as recently proposed by Pernal [K. Pernal, J. Chem. Phys. 136, 184105 (2012)], the description of both the 1^1D doubly-excited state in Be and the 1^1\\Sigma^+_u state in the stretch...
Using first-principles calculations, we study the electronic transport properties in Au-(C20)2-Au molecular junctions with different contact interface configurations: point contact and bond contact. We observe that the transmission through the bond contact is considerably higher than that of point contact. Furthermore, the I–V characteristics are rather different. For the bond contact, we get a metallic behavior followed by a varistor-type behavior. While as for the point contact, the current increases very slowly in a nonlinear way and is one order of magnitude smaller than that of bond contact. We attribute these obvious differences to the distinct contact configurations. -- Highlights: ► The I–V properties of (C20)2 molecular devices are affected by contact configuration. ► As for the bond contact, metallic behavior in the low bias is observed. ► Varistor-type behavior and nonlinear I–V characteristic in the high bias are found. ► As for the point contact, the Landauer conductance greatly decreases. ► The current is one order of magnitude smaller than that of bond contact.
Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.; Capuzzi, Pablo
2016-07-01
This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S ˆ 2 , avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.
Debashis Mukherjee
2002-06-01
Full Text Available Abstract: We present in this paper two new versions of Rayleigh-SchrÃ‚Â¨odinger (RS and the Brillouin-Wigner (BW state-specific multi-reference perturbative theories (SSMRPT which stem from our state-specific multi-reference coupled-cluster formalism (SS-MRCC, developed with a complete active space (CAS. They are manifestly sizeextensive and are designed to avoid intruders. The combining coefficients cÃŽÂ¼ for the model functions ÃÂ†ÃŽÂ¼ are completely relaxed and are obtained by diagonalizing an effective operator in the model space, one root of which is the target eigenvalue of interest. By invoking suitable partitioning of the hamiltonian, very convenient perturbative versions of the formalism in both the RS and the BW forms are developed for the second order energy. The unperturbed hamiltonians for these theories can be chosen to be of both MÃÂ†ller-Plesset (MP and Epstein-Nesbet (EN type. However, we choose the corresponding Fock operator fÃŽÂ¼ for each model function ÃÂ†ÃŽÂ¼, whose diagonal elements are used to define the unperturbed hamiltonian in the MP partition. In the EN partition, we additionally include all the diagonal direct and exchange ladders. Our SS-MRPT thus utilizes a multi-partitioning strategy. Illustrative numerical applications are presented for potential energy surfaces (PES of the ground (1ÃŽÂ£+ and the first delta (1ÃŽÂ” states of CH+ which possess pronounced multi-reference character. Comparison of the results with the corresponding full CI values indicates the efficacy of our formalisms.
Graphene-based Q-switched pulsed fiber laser in a linear configuration
Y. K. Yap; Richard M. De La Rue; C. H. Pua; S. W. Harun; H. Ahmad
2012-01-01
A pulsed laser system is realized with graphene employed as a Q-switch.The graphene is exfoliated from its solution using an optical deposition and the optical tweezer effect.A fiber ferrule that already has the graphene deposited on it is inserted into an erbium-ytterbium laser (EYL) system with linear cavity configuration.We successfully demonstrate a pulsed EYL with a pulse duration of approximately 5.9 μs and a repetition rate of 20.0 kHz.
Configuration of hydraulic effective porosity based on borehole investigation in fractured rock
The groundwater flow velocity in void space of rock mass is one of the important parameters for evaluating mass transport in deep underground, especially on the safety assessment of high-level radioactive waste disposal. In general, the groundwater velocity in void space of rock mass is calculated by Darcy velocity divided by the effective porosity. For estimating the effective porosity, the groundwater flowing void space should be evaluated. This paper describes configuration of the hydraulic effective porosity of fractured rock, and the study of estimating the hydraulic effective porosity by using borehole investigation data drilled from the surface. (author)
Li Jia-Hua; Yang Wen-Xing; Peng Ju-Cun
2004-01-01
A nonlinear optical cascade-configuration multi-wave mixing (CCMWM) scheme is presented and analysed for the generation of coherent light in a six-level atomic system in the context of electromagnetically induced transparency (EIT). A detailed semi-classical study of the propagation of the generated mixing and probe fields is demonstrated.We show by numerical simulations that EIT is capable of suppressing linear and nonlinear photon absorption. The analytical dependence of the generated mixing field on the probe field and the respective detuning is also predicted.Such a nonlinear optical process can be used for generating coherent short-wavelength radiation.
Structural Model for Jet Engine Configuration Using Knowledge-Based Engineering
Tenllado Cunillera, Albert
2009-01-01
The overall goal is to develop a structural model that enables configuration of different jet engine concepts and used as input to the research project where dynamic and stress analysis will be performed. The specific goal is to: use the KBE-module of Siemens PLM NX5 called Knowledge Fusion to implement a simplified turbofan jet engine containing accordin to Figure 1. Although the focus is on the structural (i.e the parts that create the stiffness of the jet engine and mostly are static) part...
Design of an Oximeter Based on LED-LED Configuration and FPGA Technology
Radovan Stojanovic; Dejan Karadaglic
2013-01-01
A fully digital photoplethysmographic (PPG) sensor and actuator has been developed. The sensing circuit uses one Light Emitting Diode (LED) for emitting light into human tissue and one LED for detecting the reflectance light from human tissue. A Field Programmable Gate Array (FPGA) is used to control the LEDs and determine the PPG and Blood Oxygen Saturation (SpO2). The configurations with two LEDs and four LEDs are developed for measuring PPG signal and Blood Oxygen Saturation (SpO2). N-LEDs...
Multi-output DC-DC converters based on diode-clamped converters configuration
Nami, A.; Zare, F.; Ghosh, A.;
2010-01-01
This study presents a new DC DC multi-output boost (MOB) converter which can share its total output between different series of output voltages for low- and high-power applications. This configuration can be utilised instead of several single output power supplies. This is a compatible topology for...... a diode-clamed inverter in the grid connection systems, where boosting low rectified output-voltage and series DC link capacitors is required. To verify the proposed topology, steady-state and dynamic analyses of a MOB converter are examined. A simple control strategy has been proposed to...
High Energy Terahertz Parametric Oscillator Based on Surface-Emitted Configuration
Xu, De-Gang; Zhang, Hao; Jiang, Hao; Wang, Yu-Ye; Liu, Chang-Ming; Yu, Hong; Li, Zhong-Yang; Shi, Wei; Yao, Jian-Quan
2013-02-01
We experimentally demonstrate a high power nanosecond pulsed terahertz (THz)-wave parametric oscillator (TPO) by using a wide pump beam. A surface emitted cavity configuration is employed to reduce the THz absorption in MgO:LiNbO3 crystal. The THz wave can be tuned from 1 THz to 3 THz. A maximum THz output energy of 438 nJ/pulse is achieved at 1.56 Hz using a 4.5-mm-diameter pump beam with a pulse energy of 226 mJ pump energy with the repetition of 10 Hz, corresponding to the energy conversion efficiency of 1.94 × 10-6.
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
Karol Kowalski
2002-06-01
Full Text Available Abstract: Some recent advances in the area of multi-reference coupled-cluster theory of the state-universal type are overviewed. An emphasis is placed on the following new developments: (i the idea of combining the state-universal multi-reference coupled-cluster singles and doubles method (SUMRCCSD with the multi-reference many-body perturbation theory (MRMBPT, in which cluster amplitudes of the SUMRCCSD formalism that carry only core and virtual orbital indices are replaced by their first-order MRMBPT estimates; and (ii the idea of combining the recently proposed method of moments of coupled-cluster equations with the SUMRCC formalism. It is demonstrated that the new SUMRCCSD(1 method, obtained by approximating the SUMRCCSD cluster amplitudes carrying only core and virtual orbital indices by their first-order MRMBPT values, provides the results that are comparable to those obtained with the complete SUMRCCSD approach.
A Semi-Automatic Image-Based Close Range 3D Modeling Pipeline Using a Multi-Camera Configuration
Po-Chia Yeh
2012-08-01
Full Text Available The generation of photo-realistic 3D models is an important task for digital recording of cultural heritage objects. This study proposes an image-based 3D modeling pipeline which takes advantage of a multi-camera configuration and multi-image matching technique that does not require any markers on or around the object. Multiple digital single lens reflex (DSLR cameras are adopted and fixed with invariant relative orientations. Instead of photo-triangulation after image acquisition, calibration is performed to estimate the exterior orientation parameters of the multi-camera configuration which can be processed fully automatically using coded targets. The calibrated orientation parameters of all cameras are applied to images taken using the same camera configuration. This means that when performing multi-image matching for surface point cloud generation, the orientation parameters will remain the same as the calibrated results, even when the target has changed. Base on this invariant character, the whole 3D modeling pipeline can be performed completely automatically, once the whole system has been calibrated and the software was seamlessly integrated. Several experiments were conducted to prove the feasibility of the proposed system. Images observed include that of a human being, eight Buddhist statues, and a stone sculpture. The results for the stone sculpture, obtained with several multi-camera configurations were compared with a reference model acquired by an ATOS-I 2M active scanner. The best result has an absolute accuracy of 0.26 mm and a relative accuracy of 1:17,333. It demonstrates the feasibility of the proposed low-cost image-based 3D modeling pipeline and its applicability to a large quantity of antiques stored in a museum.
Combining structured and unstructured data in a configurable web-based logbook
A typical electronic logbook is designed as a general-purpose system for recording time-ordered events and actions and, therefore, allows for a great flexibility in recording information, but the data is unstructured. To better position it in a specific context (e.g., a, test facility, a group activity log) it needs to support both structured data (keyword, authors, etc) and unstructured data (text, title, attachments) in that context. To do this, a logbook system can define a set of attributes, possibly built as a hierarchy. These application-specific attributes will be associated with each entry. To be flexible, such a system has to be configurable to allow for tailoring it to each specific environment. The paper describes a design, functionality, and experiences with WebLog, a database-configurable electronic logbook developed with the J2EE Web technology. Various functional and technical properties of the system are discussed, including views, searches, threads of entries, an automated alerting system as well as integration with other applications
Evidente, Marco; Santoro, Ernesto; Petrovic, Ana G; Cimmino, Alessio; Koshoubu, Jun; Evidente, Antonio; Berova, Nina; Superchi, Stefano
2016-10-01
The absolute configuration of phytotoxins inuloxins B and C, produced by Inula viscosa, and with potential herbicidal activity for the management of parasitic plants, has been determined by Time-dependent density functional theory computational prediction of electronic circular dichroism and optical rotatory dispersion spectra. The inuloxin B has been converted to its 5-O-acetyl derivative, which due to its more constrained conformational features facilitated the computational analysis of its chiroptical properties. The analysis based on experimental and computed data led to assignment of absolute configuration to naturally occurring (+)-inuloxin B and (-)-inuloxin C as (7R,8R,10S,11S) and (5S,7S,8S,10S), respectively. PMID:27498046
Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue
2016-11-01
The potential energy curves were calculated for the 24 Λ-S states correlating with the lowest four dissociation channels of the BO(+) cation. The potential energy curves were also computed for the 60 Ω states generated from the 24 Λ-S states. Calculations were made for internuclear separations from 0.08 to 1.05nm using the CASSCF method, which was followed by the icMRCI approach with the correlation-consistent basis sets. Core-valence correlation, scalar relativistic and basis extrapolation were accounted for. Of the 24 Λ-S states, only three states (2(5)Π, 1(5)Σ(-), and 2(5)Σ(-)) were found to be repulsive; only the 1(5)Δ state was found to be a very weakly-bound state; and the E(1)Π, 2(3)Π, and 1(5)Π states were found to be very strong bound. In addition, the B(1)Σ(+) and 3(1)Σ(+) states have double wells by the avoided crossing between the two states. The a(3)Π, 1(3)Σ(-), and 2(3)Σ(-) states are inverted with the spin-orbit coupling effect included. The spectroscopic parameters were determined and the vibrational properties of several Λ-S states were predicted. Comparison with available experimental data shows that the methodology employed is highly accurate for this system. PMID:27289351
Finley, James P.; Freed, Karl F.
1995-01-01
We study the wide latitude available in choosing the reference space and the zeroth order Hamiltonian H0 for complete reference space multireference perturbation theory. This effective Hamiltonian Heff method employs a general one-body form of H0 which is varied by using different molecular orbitals and orbital energies. An energy gap is imposed between the zeroth order reference and secondary space states by forcing the valence orbitals to be degenerate. The forced valence orbital degeneracy removes the occurrence of detrimentally small perturbation energy denominators. Extensive computations are provided for the nitrogen molecule, where calculated ground state spectroscopic constants are compared with full configuration interaction computations and calculated vertical excitation energies are compared with multireference coupled cluster computations. It is demonstrated that the forced reference space degeneracy can lead to certain perturbation denominators becoming too small for practical convergence. This characteristic is illustrated by a simple two-orbital model which stresses the need for important zeroth order excitation energies (equivalent to the factors appearing in the perturbation energy denominators) to exceed those in an Epstein-Nesbet perturbation partitioning. This simple model illustrates the general behavior found in all the more extensive Heff computations. In many cases where zeroth order excitation energies are too small for satisfactory third order results, improvements are obtained by using an H0 which redefines the orbital energies in order to increase problematic zeroth order excitation energies. The necessary orbital energy shifts are identified by examining the first order wave functions from larger reference spaces and the zeroth order energies. Frequently, fractional occupancy Fock-type operators are employed to provide the requisite orbital energy shifts. Some of the reference spaces investigated deviate extremely from quasidegeneracy
Cognitive distortions based on MDS configuration and sketch mapping: a case study in Beijing
Shen, Si; Xue, Lulu; Wu, Lun; Liu, Yu
2007-06-01
As an emerging field, cognitive map kept playing a significant role in geography these decades. To date, there are two dominant methods to externalize human's internal cognitive map, namely, multidimensional scaling (MDS) and skech mapping. However, among most recent researches on cognitive map, the differences between both methods are always ignored. The usage of one method over another is still under scrutiny. In order to shed light on the similarity or distinctions of MDS configuration and sketch mapping, we conducted an experiment on Beijing residents by requesting a sketch of the region within 3rd Ring and meanwhile extracting distance estimates between 8 landmarks. Employing the Bidimensional regression along with standard deviational ellipse, we studied the global and local distortions among two kinds of cognitive maps and quantitatively measure the overall and local cognitive maps distortions. Besides, we use Monte Carlo simulation method to calculate the radius of distortion for the Distortion Index (DI). It shows that the average cognitive distortion of habitants in Beijing is 2km to 3km, and the distortion takes 2nd-ring road as a border, displaying a southwest-northeast diagonal stretch and an east-west contracted tendency. The distortion in the two methods is remarkably both correlated with factors, such as travel frequency and years of residence. Comparing two methods, it turned out that sketch map was more consistent with real map, while the distortion orientations of sketch map resembled MDS configuration. Finally, we gave possible reasons with regard to above conclusions and advices for future usage of two methods.
Internally contracted multireference coupled-cluster theory in a multistate framework
Aoto, Yuri Alexandre; Köhn, Andreas
2016-02-01
The internally contracted multireference coupled cluster (icMRCC) theory is reexamined in a multistate framework. The new derivation starts from the Bloch equations employing a wave operator similar to the one originally employed by Jeziorski and Monkhorst [Phys. Rev. A 24, 1668 (1981)], but allows for a multideterminantal model-space basis. The resulting working equations are a generalization of state-universal multireference coupled-cluster (SU-MRCC) theory. In the case of truncated cluster operators, energies and wave functions depend on the choice of the model-space basis. It is shown that the state-specific solutions of the original icMRCC theory exactly diagonalize the effective Hamiltonian of the multistate theory and thus decouple the multistate equations. While this in principle means that icMRCC is a multistate theory, we find that truncated icMRCC theory still shows minor artifacts close to avoided crossings, which can be removed by considering a true multistate ansatz. The results also shed new light on the orbital variance of the original SU-MRCC theory.
Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.
2014-03-01
Based on relativistic wavefunctions from multiconfiguration Dirac-Hartree-Fock and configuration interaction calculations, E1, M1, E2, and M2 transition rates, weighted oscillator strengths, and lifetimes are evaluated for the states of the (1s2)2s22p3,2s2p4, and 2p5 configurations in all nitrogen-like ions between F III and Kr XXX. The wavefunction expansions include valence, core-valence, and core-core correlation effects through single-double multireference expansions to increasing sets of active orbitals. The computed energies agree very well with experimental values, with differences of only 300-600 cm-1 for the majority of the levels and ions in the sequence. Computed transitions rates are in close agreement with available data from MCHF-BP calculations by Tachiev and Froese Fischer [G.I. Tachiev, C. Froese Fischer, A&A 385 (2002) 716].
Julien Maheut
2013-07-01
Full Text Available Purpose: The purpose of this paper is to present an algorithm that solves the supply network configuration and operations scheduling problem in a mass customization company that faces alternative operations for one specific tool machine order in a multiplant context. Design/methodology/approach: To achieve this objective, the supply chain network configuration and operations scheduling problem is presented. A model based on stroke graphs allows the design of an algorithm that enumerates all the feasible solutions. The algorithm considers the arrival of a new customized order proposal which has to be inserted into a scheduled program. A selection function is then used to choose the solutions to be simulated in a specific simulation tool implemented in a Decision Support System. Findings and Originality/value: The algorithm itself proves efficient to find all feasible solutions when alternative operations must be considered. The stroke structure is successfully used to schedule operations when considering more than one manufacturing and supply option in each step. Research limitations/implications: This paper includes only the algorithm structure for a one-by-one, sequenced introduction of new products into the list of units to be manufactured. Therefore, the lotsizing process is done on a lot-per-lot basis. Moreover, the validation analysis is done through a case study and no generalization can be done without risk. Practical implications: The result of this research would help stakeholders to determine all the feasible and practical solutions for their problem. It would also allow to assessing the total costs and delivery times of each solution. Moreover, the Decision Support System proves useful to assess alternative solutions. Originality/value: This research offers a simple algorithm that helps solve the supply network configuration problem and, simultaneously, the scheduling problem by considering alternative operations. The proposed system
Direct computation of energies and two-electron reduced density matrices (2-RDMs) from the anti-Hermitian contracted Schroedinger equation (ACSE) [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)], it is shown, recovers both single- and multi-reference electron correlation in the chemiluminescent reaction of dioxetanone especially in the vicinity of the conical intersection where strong correlation is important. Dioxetanone, the light-producing moiety of firefly luciferin, efficiently converts chemical energy into light by accessing its excited-state surface via a conical intersection. Our previous active-space 2-RDM study of dioxetanone [L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010)] concluded that correlating 16 electrons in 13 (active) orbitals is required for realistic surfaces without correlating the remaining (inactive) orbitals. In this paper we pursue two complementary goals: (i) to correlate the inactive orbitals in 2-RDMs along dioxetanone's reaction coordinate and compare these results with those from multireference second-order perturbation theory (MRPT2) and (ii) to assess the size of the active space--the number of correlated electrons and orbitals--required by both MRPT2 and ACSE for accurate energies and surfaces. While MRPT2 recovers very different amounts of correlation with (4,4) and (16,13) active spaces, the ACSE obtains a similar amount of correlation energy with either active space. Nevertheless, subtle differences in excitation energies near the conical intersection suggest that the (16,13) active space is necessary to determine both energetic details and properties. Strong electron correlation is further assessed through several RDM-based metrics including (i) total and relative energies, (ii) the von Neumann entropy based on the 1-electron RDM, as well as the (iii) infinity and (iv) squared Frobenius norms based on the cumulant 2-RDM.
2010-07-01
... HFET-based fuel economy values for vehicle configurations. 600.206-08 Section 600.206-08 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) ENERGY POLICY FUEL ECONOMY AND CARBON-RELATED EXHAUST EMISSIONS OF MOTOR VEHICLES Fuel Economy Regulations for 1977 and Later Model Year...
Investigation of ultraviolet response enhanced PV cell with silicon-based SINP configuration
无
2010-01-01
In this study,we report on the realization of ultraviolet response enhancement in PV cells through the structure of ITO/SiO2/np-Silicon frame(named as SINP),which was fabricated by the state of the art processing.The fabrication process consists of thermal diffusion of phosphorus element into p-type texturized crystal Si wafer,thermal deposition of an ultra-thin silicon dioxide layer(15-20) at low temperature,and subsequent deposition of thick In2O3:SnO2(ITO) layer by RF sputtering.The structure,morphology,optical and electric properties of the ITO film were characterized by XRD,SEM,UV-VIS spectrophotometer and Hall effect measurement,respectively.The results showed that ITO film possesses high quality in terms of antireflection and electrode functions.The device parameters derived from current-voltage(I-V) relationship under different conditions,spectral response and responsivity of the ultraviolet photoelectric cell with SINP configuration were analyzed in detail.We found that the main feature of our PV cell is the enhanced ultraviolet response and optoelectronic conversion.The improved short-circuit current,open-circuit voltage,and filled factor indicate that the device is promising to be developed into an ultraviolet and blue enhanced photovoltaic device in the future.
Xu De-Kai
2015-01-01
Full Text Available This paper provides automatic design for high-gravity oil railway tank feeding system of some refinery uses distributive control system. The system adopts the automatic system of Modicon TSX Quantum or PLC as monitor and control level and uses a PC-based plat form as principal computer running on the Microsoft Windows2000. An automatic control system is developed in the environment of InTouch configuration software. This system implements automatic high-gravity oil tank feeding with pump controlling function. And it combines automatic oil feeding controlling, pump controlling and tank monitoring function to implement the automation of oil feeding with rations and automatic control.
Shim, Youngseon; Kim, Hyung J; Jung, Younjoon
2012-01-01
Supercapacitors with two single-sheet graphene electrodes in the parallel plate geometry are studied via molecular dynamics (MD) computer simulations. Pure 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI+BF4-) and a 1.1 M solution of EMI+BF4- in acetonitrile are considered as prototypes of room-temperature ionic liquids (RTILs) and organic electrolytes. Electrolyte structure, charge density and associated electric potential are investigated by varying the charges and separation of the two electrodes. Multiple charge layers formed in the electrolytes in the vicinity of the electrodes are found to screen the electrode surface charge almost completely. As a result, the supercapacitors show nearly an ideal electric double layer behavior, i.e., the electric potential exhibits essentially a plateau behavior in the entire electrolyte region except for sharp changes in screening zones very close to the electrodes. Due to its small size and large charge separation, BF4- is considerably more efficient in shielding electrode charges than EMI+. In the case of the acetonitrile solution, acetonitrile also plays an important role by aligning its dipoles near the electrodes; however, the overall screening mainly arises from ions. Because of the disparity of shielding efficiency between cations and anions, the capacitance of the positively-charged anode is significantly larger than that of the negatively-charged cathode. Therefore, the total cell capacitance in the parallel plate configuration is primarily governed by the cathode. Ion conductivity obtained via the Green-Kubo (GK) method is found to be largely independent of the electrode surface charge. Interestingly, EMI+BF4- shows higher GK ion conductivity than the 1.1 M acetonitrile solution between two parallel plate electrodes. PMID:22455024
A. K. Singh
2014-03-01
Full Text Available An optimum electronic intelligence system configuration incorporating the state of the art technologies and achieving the highest parameter accuracies while processing the complex intrapulse modulated radar signals is presented in this paper. The system is based on the quad digital receiver, a state of the art single board solution for the detection and analysis of modern radar signals. The system consists of base line interferometry configuration for high accuracy direction finding measurement with sector selection based on amplitude direction finding technique. Advanced signal processing algorithms with time frequency analysis are implemented in real time in field programmable gate array to extract all the basic as well as advanced parameters of frequency and phase modulations such as chirp, barker, and poly-phase (Frank, P1-P4 codes in addition to the pulse and continuous wave signals. The intercepted intrapulse modulated signal parameters have been extracted with very high accuracy and sensitivity.Defence Science Journal, 2014, 64(2, pp. 152-158. DOI: http://dx.doi.org/10.14429/dsj.64.5091
''The Disposal Criticality Analysis Methodology Topical Report'' prescribes an approach to the methodology for performing postclosure criticality analyses within the monitored geologic repository at Yucca Mountain, Nevada. An essential component of the methodology is the ''Configuration Generator Model for In-Package Criticality'' that provides a tool to evaluate the probabilities of degraded configurations achieving a critical state. The configuration generator model is a risk-informed, performance-based process for evaluating the criticality potential of degraded configurations in the monitored geologic repository. The method uses event tree methods to define configuration classes derived from criticality scenarios and to identify configuration class characteristics (parameters, ranges, etc.). The probabilities of achieving the various configuration classes are derived in part from probability density functions for degradation parameters. The NRC has issued ''Safety Evaluation Report for Disposal Criticality Analysis Methodology Topical Report, Revision 0''. That report contained 28 open items that required resolution through additional documentation. Of the 28 open items, numbers 5, 6, 9, 10, 18, and 19 were concerned with a previously proposed software approach to the configuration generator methodology and, in particular, the keff regression analysis associated with the methodology. However, the use of a keff regression analysis is not part of the current configuration generator methodology and, thus, the referenced open items are no longer considered applicable and will not be further addressed
Robers, James L.; Sobieszczanski-Sobieski, Jaroslaw
1989-01-01
Only recently have engineers begun making use of Artificial Intelligence (AI) tools in the area of conceptual design. To continue filling this void in the design process, a prototype knowledge-based system, called STRUTEX has been developed to initially configure a structure to support point loads in two dimensions. This prototype was developed for testing the application of AI tools to conceptual design as opposed to being a testbed for new methods for improving structural analysis and optimization. This system combines numerical and symbolic processing by the computer with interactive problem solving aided by the vision of the user. How the system is constructed to interact with the user is described. Of special interest is the information flow between the knowledge base and the data base under control of the algorithmic main program. Examples of computed and refined structures are presented during the explanation of the system.
Regional scale analysis of landform configuration with base-level (isobase) maps
C. H. Grohmann; C. Riccomini; M. A. C. Chamani
2011-01-01
Base-level maps (or "isobase maps", as originally defined by Filosofov, 1960), express a relationship between valley order and topography. The base-level map can be seen as a "simplified" version of the original topographic surface, from which the "noise" of the low-order stream erosion was removed. This method is able to identify areas with possible tectonic influence even within lithologically uniform domains. Base-level maps have been recently applied in semi-detail scale (e.g., 1:50 000 ...
The accuracy of molecular bond lengths computed by multireference electronic structure methods
We compare experimental Re values with computed Re values for 20 molecules using three multireference electronic structure methods, MCSCF, MR-SDCI, and MR-AQCC. Three correlation-consistent orbital basis sets are used, along with complete basis set extrapolations, for all of the molecules. These data complement those computed previously with single-reference methods. Several trends are observed. The SCF Re values tend to be shorter than the experimental values, and the MCSCF values tend to be longer than the experimental values. We attribute these trends to the ionic contamination of the SCF wave function and to the corresponding systematic distortion of the potential energy curve. For the individual bonds, the MR-SDCI Re values tend to be shorter than the MR-AQCC values, which in turn tend to be shorter than the MCSCF values. Compared to the previous single-reference results, the MCSCF values are roughly comparable to the MP4 and CCSD methods, which are more accurate than might be expected due to the fact that these MCSCF wave functions include no extra-valence electron correlation effects. This suggests that static valence correlation effects, such as near-degeneracies and the ability to dissociate correctly to neutral fragments, play an important role in determining the shape of the potential energy surface, even near equilibrium structures. The MR-SDCI and MR-AQCC methods predict Re values with an accuracy comparable to, or better than, the best single-reference methods (MP4, CCSD, and CCSD(T)), despite the fact that triple and higher excitations into the extra-valence orbital space are included in the single-reference methods but are absent in the multireference wave functions. The computed Re values using the multireference methods tend to be smooth and monotonic with basis set improvement. The molecular structures are optimized using analytic energy gradients, and the timings for these calculations show the practical advantage of using variational wave
There exists plenty of welding quality information on a molten pool during high-power fiber laser welding. An approach for monitoring the high-power fiber laser welding status based on the principal component analysis (PCA) of a molten pool configuration is investigated. An infrared-sensitive high-speed camera was used to capture the molten pool images during laser butt-joint welding of Type 304 austenitic stainless steel plates with a high-power (10 kW) continuous wave fiber laser. In order to study the relationship between the molten pool configuration and the welding status, a new method based on PCA is proposed to analyze the welding stability by comparing the situation when the laser beam spot moves along, and when it deviates from the weld seam. Image processing techniques were applied to process the molten pool images and extract five characteristic parameters. Moreover, the PCA method was used to extract a composite indicator which is the linear combination of the five original characteristics to analyze the different status during welding. Experimental results showed that the extracted composite indicator had a close relationship with the actual welding results and it could be used to evaluate the status of the high-power fiber laser welding, providing a theoretical basis for the monitoring of laser welding quality. (paper)
Sub-Wavelength Resonances in Metamaterial-Based Multi-Cylinder Configurations
Arslanagic, Samel; Breinbjerg, Olav
2011-01-01
, structures consisting of 1, 2 and 4 sets of metamaterial-based concentric cylinders excited by an electric line current are analyzed numerically. It is demonstrated that these structures recover the resonances of the individual structures even when the cylinders are closely spaced and the new structure...
Geyer, Thomas; Shi, Zhuanghua; Muller, Hermann J.
2010-01-01
Three experiments examined memory-based guidance of visual search using a modified version of the contextual-cueing paradigm (Jiang & Chun, 2001). The target, if present, was a conjunction of color and orientation, with target (and distractor) features randomly varying across trials (multiconjunction search). Under these conditions, reaction times…
Mod $p$ truncated configuration spaces
Yamaguchi, Kohhei
2004-01-01
In this paper we study the homotopy types of mod $p$ truncated configuration spaces. In particular, we investigate a finite dimensional configuration space model for the based loop space of mod $p$ lens space as an application.
We have developed a fabrication process for a laterally configured resistive switching device based on a Gd oxide. A nano-gap electrode connected by a Gd oxide with the ideal interfaces has been created by adapting the electro-migration method in a metal/GdOx bilayer system. Bipolar set and reset operations have been clearly observed in the Pt/GdOx system similarly in the vertical device based on GdOx. Interestingly, we were able to observe a clear bipolar switching also in a ferromagnetic CoFeB nano-gap electrode with better stability compared to the Pt/GdOx device. The superior performance of the CoFeB/GdOx device implies the importance of the spin on the resistive switching
Kawakita, Masatoshi; Okabe, Kyota; Kimura, Takashi
2016-01-01
We have developed a fabrication process for a laterally configured resistive switching device based on a Gd oxide. A nano-gap electrode connected by a Gd oxide with the ideal interfaces has been created by adapting the electro-migration method in a metal/GdOx bilayer system. Bipolar set and reset operations have been clearly observed in the Pt/GdOx system similarly in the vertical device based on GdOx. Interestingly, we were able to observe a clear bipolar switching also in a ferromagnetic CoFeB nano-gap electrode with better stability compared to the Pt/GdOx device. The superior performance of the CoFeB/GdOx device implies the importance of the spin on the resistive switching.
Kawakita, Masatoshi; Okabe, Kyota [Department of Physics, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581 (Japan); Kimura, Takashi [Department of Physics, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581 (Japan); Research Center for Quantum Nano-Spin Sciences, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581 (Japan)
2016-01-11
We have developed a fabrication process for a laterally configured resistive switching device based on a Gd oxide. A nano-gap electrode connected by a Gd oxide with the ideal interfaces has been created by adapting the electro-migration method in a metal/GdO{sub x} bilayer system. Bipolar set and reset operations have been clearly observed in the Pt/GdO{sub x} system similarly in the vertical device based on GdO{sub x}. Interestingly, we were able to observe a clear bipolar switching also in a ferromagnetic CoFeB nano-gap electrode with better stability compared to the Pt/GdO{sub x} device. The superior performance of the CoFeB/GdO{sub x} device implies the importance of the spin on the resistive switching.
reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data.
Müller, Julian; Hartke, Bernd
2016-08-01
Mechanochemistry, in particular in the form of single-molecule atomic force microscopy experiments, is difficult to model theoretically, for two reasons: Covalent bond breaking is not captured accurately by single-determinant, single-reference quantum chemistry methods, and experimental times of milliseconds or longer are hard to simulate with any approach. Reactive force fields have the potential to alleviate both problems, as demonstrated in this work: Using nondeterministic global parameter optimization by evolutionary algorithms, we have fitted a reaxFF force field to high-level multireference ab initio data for disulfides. The resulting force field can be used to reliably model large, multifunctional mechanochemistry units with disulfide bonds as designed breaking points. Explorative calculations show that a significant part of the time scale gap between AFM experiments and dynamical simulations can be bridged with this approach. PMID:27415976
A time-dependent formulation of multi-reference perturbation theory
Sokolov, Alexander Yu
2016-01-01
We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and implementation of second-order n-electron valence perturbation theory. The resulting t-NEVPT2 method yields the fully uncontracted n-electron valence perturbation wavefunction and energy, but has a lower computational scaling than the usual contracted variants, and also avoids the construction of high-order density matrices and the diagonalization of metrics. We present results of t-NEVPT2 for the water, nitrogen, carbon, and chromium molecules, and outline directions for the future.
Regional scale analysis of landform configuration with base-level (isobase maps
C. H. Grohmann
2011-05-01
Full Text Available Base-level maps (or "isobase maps", as originally defined by Filosofov, 1960, express a relationship between valley order and topography. The base-level map can be seen as a "simplified" version of the original topographic surface, from which the "noise" of the low-order stream erosion was removed. This method is able to identify areas with possible tectonic influence even within lithologically uniform domains. Base-level maps have been recently applied in semi-detail scale (e.g., 1:50 000 or larger morphotectonic analysis. In this paper, we present an evaluation of the method's applicability in regional-scale analysis (e.g., 1:250 000 or smaller. A test area was selected in northern Brazil, at the lower course of the Araguaia and Tocantins rivers. The drainage network extracted from SRTM30_PLUS DEMs with spatial resolution of approximately 900 m was visually compared with available topographic maps and considered to be compatible with a 1:1,000 000 scale. Regarding the interpretation of regional-scale morphostructures, the map constructed with 2nd and 3rd-order valleys was considered to present the best results. Some of the interpreted base-level anomalies correspond to important shear zones and geological contacts present in the 1:5 000 000 Geological Map of South America. Others have no correspondence with mapped Precambrian structures and are considered to represent younger, probably neotectonic, features. A strong E-W orientation of the base-level lines over the inflexion of the Araguaia and Tocantins rivers, suggest a major drainage capture. A N-S topographic swath profile over the Tocantins and Araguaia rivers reveals a topographic pattern which, allied with seismic data showing a roughly N-S direction of extension in the area, lead us to interpret this lineament as an E-W, southward-dipping normal fault. There is also a good visual correspondence between the base-level lineaments and geophysical anomalies. A NW-SE lineament in the
Flat lenses constructed by graded negative index-based photonic crystals with tuned configurations
Flat lenses are designed by means of graded negative refractive index-based photonic crystals (PCs) constructed using air-holes tuned with different shapes. By gradually modifying the filling factor along the transverse direction, we obtain the graded negative index-based lenses for the purpose of focusing an incident plane wave. The finite-difference and time-domain (FDTD) algorithm is adopted for numerical calculation. Our calculation results indicate that these lenses can finely focus incident plane waves. Moreover, for the same size of air-holes, the focusing properties of the lens with rectangular air-holes are better than those with the other shaped air-holes. The graded negative index PCs lenses could possibly enable new applications in optoelectronic systems. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
Rashid Saleem; Umar Farooq, M.; Riaz Ahmed
2003-01-01
Studies to see the comparative productive efficiency and feasibility of different sunflower based intercropping systems were conducted at Agronomic Research area, University of Agriculture, Faisalabad. Intercropping systems included sunflower alone, sunflower + mash and sunflower + mung. Sunflower was sown in 90 cm apart single rows as well as 90 cm apart double row strips. The results of studies indicated that when sunflower grown alone gave the maximum yield of 2.89 t ha‾1 followed by 2.75 ...
Podolak, Charles J.
2013-01-01
An ensemble of rule-based models was constructed to assess possible future braided river planform configurations for the Toklat River in Denali National Park and Preserve, Alaska. This approach combined an analysis of large-scale influences on stability with several reduced-complexity models to produce the predictions at a practical level for managers concerned about the persistence of bank erosion while acknowledging the great uncertainty in any landscape prediction. First, a model of confluence angles reproduced observed angles of a major confluence, but showed limited susceptibility to a major rearrangement of the channel planform downstream. Second, a probabilistic map of channel locations was created with a two-parameter channel avulsion model. The predicted channel belt location was concentrated in the same area as the current channel belt. Finally, a suite of valley-scale channel and braid plain characteristics were extracted from a light detection and ranging (LiDAR)-derived surface. The characteristics demonstrated large-scale stabilizing topographic influences on channel planform. The combination of independent analyses increased confidence in the conclusion that the Toklat River braided planform is a dynamically stable system due to large and persistent valley-scale influences, and that a range of avulsive perturbations are likely to result in a relatively unchanged planform configuration in the short term.