Science.gov

Sample records for adiabatic singlet-triplet energy

  1. Focal point analysis of the singlet-triplet energy gap of octacene and larger acenes.

    PubMed

    Hajgató, Balázs; Huzak, Matija; Deleuze, Michael S

    2011-08-25

    A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic singlet-triplet (ST) excitation energies of n-acenes (C(4n+2)H(2n+4)) ranging from octacene (n = 8) to undecacene (n = 11) is presented. The T1 diagnostics of coupled cluster theory and further energy-based criteria demonstrate that all investigated systems exhibit predominantly a (1)A(g) singlet closed-shell electronic ground state. Singlet-triplet (S(0)-T(1)) energy gaps can therefore be very accurately determined by applying the principle of a focal point analysis (FPA) onto the results of a series of single-point and symmetry-restricted calculations employing correlation consistent cc-pVXZ basis sets (X = D, T, Q, 5) and single-reference methods [HF, MP2, MP3, MP4SDQ, CCSD, and CCSD(T)] of improving quality. According to our best estimates, which amount to a dual extrapolation of energy differences to the level of coupled cluster theory including single, double, and perturbative estimates of connected triple excitations [CCSD(T)] in the limit of an asymptotically complete basis set (cc-pV∞Z), the S(0)-T(1) vertical (adiabatic) excitation energies of these compounds amount to 13.40 (8.21), 10.72 (6.05), 8.05 (3.67), and 7.10 (2.58) kcal/mol, respectively. In line with the absence of Peierls distortions (bond length alternations), extrapolations of results obtained at this level for benzene (n = 1) and all studied n-acenes so far (n = 2-11) indicate a vanishing S(0)-T(1) energy gap, in the limit of an infinitely large polyacene, within an uncertainty of 1.5 kcal/mol (0.06 eV). Lacking experimental values for the S(0)-T(1) energy gaps of n-acenes larger than hexacene, comparison is made with recent optical and electrochemical determinations of the HOMO-LUMO band gap. Further issues such as scalar relativistic, core correlation, and diagonal Born-Oppenheimer corrections (DBOCs) are tentatively examined.

  2. Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory.

    PubMed

    Ess, Daniel H; Johnson, Erin R; Hu, Xiangqian; Yang, Weitao

    2011-01-13

    Open-shell singlet diradicals are difficult to model accurately within conventional Kohn-Sham (KS) density-functional theory (DFT). These methods are hampered by spin contamination because the KS determinant wave function is neither a pure spin state nor an eigenfunction of the S(2) operator. Here we present a theoretical foray for using single-reference closed-shell ground states to describe diradicals by fractional-spin DFT (FS-DFT). This approach allows direct, self-consistent calculation of electronic properties using the electron density corresponding to the proper spin eigenfunction. The resulting FS-DFT approach is benchmarked against diradical singlet-triplet gaps for atoms and small molecules. We have also applied FS-DFT to the singlet-triplet gaps of hydrocarbon polyacenes.

  3. Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

    SciTech Connect

    Ess, Daniel H.; Johnson, E. R.; Hu, Xiangqian; Yang, W. T.

    2010-12-09

    Open-shell singlet diradicals are difficult to model accurately within conventional Kohn-Sham (KS) density-functional theory (DFT). These methods are hampered by spin contamination because the KS determinant wave function is neither a pure spin state nor an eigenfunction of the S2 operator. Here we present a theoretical foray for using single-reference closed-shell ground states to describe diradicals by fractional-spin DFT (FS-DFT). This approach allows direct, self-consistent calculation of electronic properties using the electron density corresponding to the proper spin eigenfunction. The resulting FS-DFT approach is benchmarked against diradical singlet-triplet gaps for atoms and small molecules. We have also applied FS-DFT to the singlet-triplet gaps of hydrocarbon polyacenes.

  4. Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator

    NASA Astrophysics Data System (ADS)

    Lefrancois, Daniel; Rehn, Dirk R.; Dreuw, Andreas

    2016-08-01

    For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF approach the singlet and triplet states are treated on an equal footing since they are part of the same determinant subspace. This leads to a systematically more accurate description of, e.g., diradicaloid systems than with the corresponding non-SF single-reference methods. Furthermore, using analytical excited state gradients at ADC(3) level, geometry optimizations of the singlet and triplet states were performed leading to a fully consistent description of the systems, leading to only small errors in the calculated STGs ranging between 0.6 and 2.4 kcal/mol with respect to experimental references.

  5. Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator.

    PubMed

    Lefrancois, Daniel; Rehn, Dirk R; Dreuw, Andreas

    2016-08-28

    For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF approach the singlet and triplet states are treated on an equal footing since they are part of the same determinant subspace. This leads to a systematically more accurate description of, e.g., diradicaloid systems than with the corresponding non-SF single-reference methods. Furthermore, using analytical excited state gradients at ADC(3) level, geometry optimizations of the singlet and triplet states were performed leading to a fully consistent description of the systems, leading to only small errors in the calculated STGs ranging between 0.6 and 2.4 kcal/mol with respect to experimental references.

  6. High-efficiency fluorescent organic light-emitting devices using sensitizing hosts with a small singlet-triplet exchange energy.

    PubMed

    Zhang, Dongdong; Duan, Lian; Li, Chen; Li, Yilang; Li, Haoyuan; Zhang, Deqiang; Qiu, Yong

    2014-08-06

    Materials with small singlet-triplet splits (ΔEST s) are introduced as sensitizing hosts to excite fluorescent dopants, breaking the trade-off between small ΔEST and high radiative decay rates. A highly efficient orange-fluorescent organic light-emitting diode (OLED) is prepared, showing a maximum external quantum efficiency of 12.2%.

  7. Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

    NASA Astrophysics Data System (ADS)

    Brückner, Charlotte; Engels, Bernd

    2017-01-01

    Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

  8. Ideal Molecular Design of Blue Thermally Activated Delayed Fluorescent Emitter for High Efficiency, Small Singlet-Triplet Energy Splitting, Low Efficiency Roll-Off, and Long Lifetime.

    PubMed

    Lee, Dong Ryun; Choi, Jeong Min; Lee, Chil Won; Lee, Jun Yeob

    2016-09-07

    Highly efficient thermally activated delayed fluorescent (TADF) emitters, 5-(2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-5H-benzofuro[3,2-c]carbazole (oBFCzTrz), 5-(3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-5H-benzofuro[3,2-c]carbazole (mBFCzTrz), and 5-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-5H-benzofuro[3,2-c]carbazole (pBFCzTrz), were synthesized to study the effects of ortho-, meta-, and para- linkages between donor and acceptor moieties. oBFCzTrz having ortho- linked donor and acceptor moieties showed smaller singlet-triplet energy gap, shorter excited state lifetime, and higher photoluminescence quantum yield than mBFCzTrz and pBFCzTrz which are interconnected by meta- and para- positions. The TADF device using oBFCzTrz as a blue emitter exhibited high external quantum efficiency over 20%, little efficiency roll-off, and long device lifetime.

  9. Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom

    SciTech Connect

    Cioslowski, Jerzy; Strasburger, Krzysztof; Matito, Eduard

    2014-07-28

    For a wide range of confinement strengths ω, explicitly-correlated calculations afford approximate energies E(ω) of the ground and low-lying excited states of the four-electron harmonium atom that are within few μhartree of the exact values, the errors in the respective energy components being only slightly higher. This level of accuracy constitutes an improvement of several orders of magnitude over the previously published data, establishing a set of benchmarks for stringent calibration and testing of approximate electronic structure methods. Its usefulness is further enhanced by the construction of differentiable approximants that allow for accurate computation of E(ω) and its components for arbitrary values of ω. The diversity of the electronic states in question, which involve both single- and multideterminantal first-order wavefunctions, and the availability of the relevant natural spinorbitals and their occupation numbers make the present results particularly useful in research on approximate density-matrix functionals. The four-electron harmonium atom is found to possess the {sup 3}P{sub +} triplet ground state at strong confinements and the {sup 5}S{sub −} quintet ground state at the weak ones, the energy crossing occurring at ω ≈ 0.0240919.

  10. Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

    NASA Astrophysics Data System (ADS)

    Schinke, R.; McBane, G. C.

    2010-01-01

    The lowest five A1' states of ozone, involved in the photodissociation with UV light, are analyzed on the basis of multireference configuration interaction electronic structure calculations with emphasis on the various avoided crossings in different regions of coordinate space. Global diabatic potential energy surfaces are constructed for the lowest four states termed X, A, B, and R. In addition, the off-diagonal potentials that couple the initially excited state B with states R and A are constructed to reflect results from additional electronic structure calculations, including the calculation of nonadiabatic coupling matrix elements. The A/X and A/R couplings are also considered, although in a less ambitious manner. The photodissociation dynamics are studied by means of trajectory surface hopping (TSH) calculations with the branching ratio between the singlet, O(D1)+O2(Δ1g), and triplet, O(P3)+O2(Σ3g-), channels being the main focus. The semiclassical branching ratio agrees well with quantum mechanical results except for wavelengths close to the threshold of the singlet channel. The calculated O(D1) quantum yield is approximately 0.90-0.95 across the main part of the Hartley band, in good agreement with experimental data. TSH calculations including all four states show that transitions B→A are relatively unimportant and subsequent transitions A→X/R to the triplet channel are negligible.

  11. Singlet-triplet donor-quantum-dot qubit in silicon

    NASA Astrophysics Data System (ADS)

    Harvey-Collard, Patrick; Ten Eyck, Gregory A.; Wendt, Joel R.; Pluym, Tammy; Lilly, Michael P.; Carroll, Malcolm S.; Pioro-Ladrière, Michel

    2015-03-01

    Electron spins bound to phosphorus (P) donors in silicon (Si) are promising qubits due to their high fidelities, but donor-donor coupling is challenging. We propose an alternative two-electron singlet-triplet quantum-dot (QD) and donor (D) hybrid qubit. A QD is formed at a MOS 28-Si interface and is tunnel-coupled to implanted P. The proposed two-axis system is defined by the exchange and contact hyperfine interactions. We demonstrate that a few electron QD can be formed and tuned to interact with a donor. We investigate the spin filling of the QD-D system through charge-sensed (CS) magnetospectroscopy and identify spin-up loading consistent with a singlet-triplet splitting of ~100 μeV near a QD-D anti-crossing. We also demonstrate an enhanced CS readout contrast and time window due to the restricted relaxation path of the D through the QD. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  12. Singlet-triplet energy differences in divalent five membered cyclic conjugated Arduengo-type carbenes XC2HN2M (M = C, Si, Ge, Sn, and Pb; X = F, Cl, Br, and I)

    NASA Astrophysics Data System (ADS)

    Vessally, Esmail; Dehbandi, Behnam; Ahmadi, Elaheh

    2016-09-01

    Singlet-triplet energy differences in Arduengo-type carbenes XC2HN2C compared and contrasted with their sila, germa, stana and plumba analogues; at B3LYP/6-311++G** level of theory. Free Gibbs energy differences between triplet (t) and singlet (s) states (Δ G(t-s)) change in the following order: plumbylenes > stannylenes > germylenes > silylenes > carbenes. The singlet states in XC2HN2C are generally more stable when the electron withdrawing groups such as-F was used at β-position. However, the singlet states in XC2N2HM (M = Si, Ge, Sn, and Pb) are generally more stable when the withdrawing groups such as-F was placed. The puckering energy is investigated for each the singlet and triplet states. The DFT calculations found the linear correlation to size of the group 14 divalent element (M), the ∠N-M-N angle, and the Δ(LUMO-HOMO) of XC2HN2M.

  13. Tuning the singlet-triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes.

    PubMed

    Li, Jie; Jiang, Yibin; Cheng, Juan; Zhang, Yilin; Su, Huimin; Lam, Jacky W Y; Sung, Herman H Y; Wong, Kam Sing; Kwok, Hoi Sing; Tang, Ben Zhong

    2015-01-14

    In this contribution, we finely tuned the singlet-triplet energy gap (ΔEST) of AIE-active materials to modulate their fluorescence, phosphorescence and delay fluorescence via rational molecular design and investigated the possible ways to harvest their triplet energy in OLEDs. Noteworthily, two molecules o-TPA-3TPE-o-PhCN and o-TPA-3TPE-p-PhCN with larger ΔEST values (0.59 eV and 0.45 eV, respectively) emitted efficient long-lived low temperature phosphorescence in their glassy solutions and exhibited efficient crystallization-induced room temperature phosphorescence (RTP). Meanwhile, it was the first time to observe a novel crystallization-induced delay fluorescence phenomenon in another AIE-active molecule p-TPA-3TPE-p-PhCN owing to its very small ΔEST value (0.21 eV). It was also found that molecules with various ΔEST values showed significantly different temperature sensitivity. Non-doped electroluminescent (EL) devices using these molecules as light-emitting layers were fabricated, exhibiting external quantum efficiencies (EQE) higher than theoretical values of purely singlet emitter type devices. Particularly, p-TPA-3TPE-p-PhCN showed outstanding device performances with high luminance and efficiencies up to 36,900 cd m(-2), 11.2 lm W(-1), 12.8 cd A(-1) and 4.37%, respectively, considering that its solid-state quantum yield was only 42%. All the above observations suggested that tuning the ΔEST values of AIE materials is a powerful methodology to generate many more interesting and meaningful optoelectronic properties.

  14. Zethrene biradicals: how pro-aromaticity is expressed in the ground electronic state and in the lowest energy singlet, triplet, and ionic states.

    PubMed

    Zafra, José Luis; González Cano, Rafael C; Ruiz Delgado, M Carmen; Sun, Zhe; Li, Yuan; López Navarrete, Juan T; Wu, Jishan; Casado, Juan

    2014-02-07

    A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing to singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.

  15. Zethrene biradicals: How pro-aromaticity is expressed in the ground electronic state and in the lowest energy singlet, triplet, and ionic states

    SciTech Connect

    Zafra, José Luis; González Cano, Rafael C.; Ruiz Delgado, M. Carmen; López Navarrete, Juan T.; Casado, Juan

    2014-02-07

    A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing to singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.

  16. Full Controllability of a Singlet-Triplet Qubit Coupled to a Nuclear Spin Qubit

    NASA Astrophysics Data System (ADS)

    Baczewski, Andrew D.; Gamble, John King; Jacobson, N. Tobias; Muller, Richard P.; Nielsen, Erik; Carr, Stephen M.; Carroll, Malcolm S.; Curry, Matthew; Harvey-Collard, Patrick; Jock, Ryan M.; Rudolph, Martin

    Recent experimental developments indicate that it is possible to drive coherent singlet-triplet rotations in a MOS quantum dot coupled to a single nearby phosphorus donor through the electron-nucleus hyperfine interaction. With the addition of NMR, we propose that it is possible to achieve universal 2-qubit control spanning i.) an electronic singlet-triplet subspace of the dot, ii.) the spin-1/2 donor nucleus, and iii.) entangling operations between them. We will assess the practicality of such an approach given realistic experimental conditions and constraints, including a comparison of pulsed and RF control of the detuning between the donor and dot. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under Contract DE-AC04-94AL85000.

  17. Singlet-Triplet Excitations in the Unconventional Spin-Peierls TiOBr Compound

    NASA Astrophysics Data System (ADS)

    Clancy, J. P.; Gaulin, B. D.; Adams, C. P.; Granroth, G. E.; Kolesnikov, A. I.; Sherline, T. E.; Chou, F. C.

    2011-03-01

    We have performed time-of-flight neutron scattering measurements on powder samples of the unconventional spin-Peierls compound TiOBr using the fine-resolution Fermi chopper spectrometer (SEQUOIA) at the Spallation Neutron Source at Oak Ridge National Laboratory. These measurements reveal two branches of magnetic excitations within the commensurate and incommensurate spin-Peierls phases, which we associate with n=1 and n=2 triplet excitations out of the singlet ground state. These results represent the first direct measurement of the singlet-triplet energy gap in TiOBr, which has a value of Eg=21.2±1.0meV.

  18. All-electrical control of a singlet-triplet qubit coupled to a single nuclear spin

    NASA Astrophysics Data System (ADS)

    Jacobson, N. Tobias; Harvey-Collard, Patrick; Baczewski, Andrew; Gamble, John; Rudolph, Martin; Nielsen, Erik; Muller, Richard; Carroll, Malcolm

    Donor nuclear spins in isotopically purified silicon have very long coherence times, suggesting that they may form high-quality quantum memories. We propose that coupling these nuclear spins to few-electron quantum dots could enable nuclear spin readout and two-qubit operations of the joint quantum dot and nuclear spin system without the need for electron spin resonance. As a step towards this goal, our group recently demonstrated coherent singlet/triplet electron spin rotations induced by the hyperfine interaction between electronic spin degrees of freedom and a single nuclear spin in isotopically purified silicon. In this talk, I will discuss the feasibility of universal all-electrical control of such a singlet/triplet electron spin qubit and explore the decoherence mechanisms that we expect to dominate. Finally, I will examine the relative merits of AC and pulsed DC gating schemes. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy National Nuclear Security Administration under Contract No. DE-AC04- 94AL85000.

  19. Is Nitrate Anion Photodissociation Mediated by Singlet-Triplet Absorption?

    PubMed

    Svoboda, Ondřej; Slavíček, Petr

    2014-06-05

    Photolysis of the nitrate anion is involved in the oxidation processes in the hydrosphere, cryosphere, and stratosphere. While it is known that the nitrate photolysis in the long-wavelength region proceeds with a very low quantum yield, the mechanism of the photodissociation remains elusive. Here, we present the quantitative modeling of singlet-singlet and singlet-triplet absorption spectra in the atmospherically relevant region around 300 nm, and we argue that a spin-forbidden transition between the singlet ground state and the first triplet state contributes non-negligibly to the nitrate anion photolysis. We further propose that the nitrate anion excited into the first singlet excited state relaxes nonradiatively into its ground state. The full understanding of the nitrate anion photolysis can improve modeling of the asymmetric solvation in the atmospheric processes, e.g., photolysis on the surfaces of ice or snow.

  20. Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.

    PubMed

    Jacquemin, Denis; Perpète, Eric A; Ciofini, Ilaria; Adamo, Carlo

    2010-05-11

    The calculation of transition energies for electronically excited states remains a challenge in quantum chemistry, for which time-dependent density functional theory (TD-DFT) is often viewed as a balanced (computational effort/obtained accuracy) technique. In this study, we benchmark 34 DFT functionals in the specific framework of TD-DFT calculations for singlet-triplet transitions. The results are compared to accurate wave function data reported for the same set of 63 excited-states, and it turns out that, within the selected TD-DFT framework, BMK and M06-2X emerge as the most efficient hybrids. This investigation clearly illustrates that the conclusions drawn for singlet excited states do not necessarily hold for triplet states, even for similar molecular structures.

  1. High Fidelity Singlet-Triplet S-T_ Qubits in Inhomogeneous Magnetic Fields

    NASA Astrophysics Data System (ADS)

    Wong, Clement; Eriksson, Mark; Coppersmith, Sue; Friesen, Mark

    2015-03-01

    We propose an optimal set of quantum gates for a singlet-triplet qubit in a double quantum dot with two electrons utilizing the S-T- subspace. Qubit rotations are driven by the applied magnetic field and an orthogonal field gradient provided by a micromagnet. We optimize the fidelity of this qubit as a function of magnetic fields, taking advantage of ``sweet spots'' where the rotation frequencies are independent of the energy level detuning, providing protection against charge noise. We simulate gate operations and qubit rotations in the presence of quasistatic noise from charge and nuclear spins as well as leakage to nonqubit states, and predict that in silicon quantum dots gate fidelities greater than 99 % can be achieved for two nearly-orthogonal rotation axes. This work was supported in part by NSF, ARO, UW-Madison Bridge Funding, and the Intelligence Community Postdoctoral Research Fellowship Program.

  2. The singlet-triplet splittings in AsH + 2, SbH + 2, and BiH + 2 and bond energies and ionization potentials of AsH2

    NASA Astrophysics Data System (ADS)

    Balasubramanian, K.

    1989-08-01

    The three low-lying electronic states (1A1, 3B1, 1B1) and their five spin-orbit states of AsH+2, SbH+2, and BiH+2 are investigated using complete active space MCSCF/second-order configuration interaction/relativistic CI schemes (CASSCF/SOCI/RCI). In addition the X 2B1 ground state and the excited 2A1 state of AsH2 and the X 3Σ- state of AsH are studied at the same levels of theory. The CASSCF/SOCI calculations yield De (HAs-H)=69.1 kcal/mol and De (AsH)=62.4 kcal/mol in excellent agreement with experimental values of D0(HAs-H)=66.5 kcal/mol and D0(As-H)=64.6 kcal/mol obtained by Berkowitz recently. The adiabatic CASSCF/SOCI ionization potential of the X 2B1 state of AsH2 to form the X 1A1 state of AsH+2 is 9.25 eV in comparison to an experimental value of 9.44 eV obtained by Berkowitz and Cho. The X 1A1-3B1 separations of AsH+2, SbH+2, and BiH+2 are calculated as 22, 31, and 35 kcal/mol, respectively. All the three ions were found to have bent equilibrium structures. The spin-orbit effects are found to be very significant for both BiH+2 and SbH+2, which changed the bond angle of 3B1(A1) to a considerable extent by contamination with 1A1. The relativistic density matrices and dipole moments are also obtained for all the species from the RCI wave functions.

  3. Singlet-Triplet Excitations in the Unconventional Spin-Peierls System TiOBr

    NASA Astrophysics Data System (ADS)

    Clancy, J. P.; Gaulin, B. D.; Adams, C. P.; Granroth, G. E.; Kolesnikov, A. I.; Sherline, T. E.; Chou, F. C.

    2011-03-01

    TiOBr belongs to a select group of quasi-one-dimensional materials which undergo a spin-Peierls (SP) phase transition and develop a dimerized singlet ground state at low temperatures. However, unlike conventional SP systems, TiOBr exhibits not one, but two successive phase transitions upon cooling: a continuous transition into an incommensurate SP state at TC 2 ~ 48 K, followed by a discontinuous transition into a commensurate SP state at TC 1 ~ 27 K. We have performed time-of-flight neutron scattering measurements on powder samples of TiOBr using the fine-resolution Fermi chopper spectrometer (SEQUOIA) at the Spallation Neutron Source. These measurements reveal two branches of magnetic excitations within the commensurate and incommensurate SP phases, which we associate with n = 1 and n = 2 triplet excitations out of the singlet ground state. This study represents the first direct measure of the singlet-triplet energy gap in TiOBr, which we have determined to be Eg = 21.2 +/- 1.0 meV.

  4. Singlet-triplet electron spin qubit in Si/SiGe double quantum dot

    NASA Astrophysics Data System (ADS)

    Wu, Xian

    In this thesis, we study the electronic properties of devices made from Si/SiGe heterostructures and demonstrate universal control of a two-electron spin qubit in a double quantum dot. First, we introduce the basic concepts of a quantum bit (qubit), which is the fundamental building block of a quantum computer. We choose to use electron spin states in a solid state device as the hardware for implementing a qubit. The solid state device is made in a Si/SiGe heterostructure, in which a two dimensional electron gas (2DEG) forms at the interface of a Si layer and a SiGe layer at cryogenic temperatures. Metal gates are patterned on top of the heterostrucutres to confine electrons in the two lateral directions. We characterize the material by fabricating Hall bars and performing magnetotransport measurements on those Hall bars to extract the carrier density and mobility of the 2DEG formed in each material. We study the surface effects of modulation doped heterostructures on the 2DEG formed underneath and demonstrate that the quality of the surface affects the property of the buried 2DEG in a Si/SiGe heterostructure. In a double quantum dot, the spin singlet state and the spin-zero triplet state of two electrons can be used as the qubit basis states. The energy difference between singlet and triplet states induces rotations about the Z axis in the Bloch sphere. The difference in magnetic field DeltaB between the two sides of the double dot, arising from the coupling to the nuclear spins in the host material, drives singlet-triplet state rotation about the X axis in the Blochsphere. X rotation is poor because this nuclear Delta B is unstable. We fabricate a Si/SiGe double quantum dot with an integrated micromagnet, which generates a larger and more stable Delta B to improve X rotation. Using this DeltaB, we demonstrate coherent rotation of the qubit's Bloch vector about two different axes of the Bloch sphere. The inhomogeneous spin coherence time T 2* is determined. We

  5. Collisionally-Mediated Singlet-Triplet Crossing in ˜{a}1A1 CH_2 Revisited: (010) Coupling

    NASA Astrophysics Data System (ADS)

    Le, Anh T.; Hall, Gregory; Sears, Trevor

    2014-06-01

    Methylene, CH2, possesses a ground ˜{X}3B1 ground electronic state and an excited ˜{a}1A1 state only 3150cm-1 higher in energy. The collision-induced singlet-triplet crossing in the gaseous mixtures is important in determining overall reaction rates and chemical behavior. Accidental near-degeneracies between rotational levels of the singlet state and the vibrationally excited triplet state result in a few gateway rotational levels that mediate collision-induced intersystem crossing. The mixed states can be recognized and quantified by deperturbation, knowing the zero-order singlet and triplet energy levels. Hyperfine structure can be used as alternative indicator of singlet-triplet mixing. Non-zero mixing will induce hyperfine splittings intermediate between the unresolved hyperfine structure of pure singlet and the resolvable (≈50MHz) splittings of pure triplet, arising from the (I\\cdotS) interaction in the ortho states, where nuclear spin I=1. Collision-induced intersystem crossing rates from the (010) state are comparable to those for (000), yet the identities and characters of the presumed gateway states are unknown. A new spectrometer is under construction to investigate triplet mixing rotational levels of ˜{a}1A1(010) by sub-Doppler measurements of perturbation-induced hyperfine splittings. Their observation will permit the identification of gateway states and quantification of the degree of triplet contamination of the singlet wavefunction. Progress in the measurements and the analysis of rotational energy transfer in (010) will be reported. Acknowledgments: Work at Brookhaven National Laboratory was carried out under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy and supported by its Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. C.-H. Chang, G. E. Hall, T. J. Sears, J. Chem. Phys 133, 144310(2010) G. E. Hall, A. V. Komissarov, and T. J. Sears, J. Phys. Chem. A 108 7922-7927 (2004)

  6. Hybrid spin and valley quantum computing with singlet-triplet qubits.

    PubMed

    Rohling, Niklas; Russ, Maximilian; Burkard, Guido

    2014-10-24

    The valley degree of freedom in the electronic band structure of silicon, graphene, and other materials is often considered to be an obstacle for quantum computing (QC) based on electron spins in quantum dots. Here we show that control over the valley state opens new possibilities for quantum information processing. Combining qubits encoded in the singlet-triplet subspace of spin and valley states allows for universal QC using a universal two-qubit gate directly provided by the exchange interaction. We show how spin and valley qubits can be separated in order to allow for single-qubit rotations.

  7. Charge Noise Spectroscopy Using Coherent Exchange Oscillations in a Singlet-Triplet Qubit

    NASA Astrophysics Data System (ADS)

    Dial, O. E.; Shulman, M. D.; Harvey, S. P.; Bluhm, H.; Umansky, V.; Yacoby, A.

    2013-04-01

    Two level systems that can be reliably controlled and measured hold promise as qubits both for metrology and for quantum information science. Since a fluctuating environment limits the performance of qubits in both capacities, understanding environmental coupling and dynamics is key to improving qubit performance. We show measurements of the level splitting and dephasing due to the voltage noise of a GaAs singlet-triplet qubit during exchange oscillations. Unexpectedly, the voltage fluctuations are non-Markovian even at high frequencies and exhibit a strong temperature dependence. This finding has impacts beyond singlet-triplet qubits since nearly all solid state qubits suffer from some kind of charge noise. The magnitude of the fluctuations allows the qubit to be used as a charge sensor with a sensitivity of 2×10-8e/Hz, 2 orders of magnitude better than a quantum-limited rf single electron transistor. Based on these measurements, we provide recommendations for improving qubit coherence, allowing for higher fidelity operations and improved charge sensitivity.

  8. Magnetically tunable singlet-triplet spin qubit in a four-electron InGaAs coupled quantum dot

    NASA Astrophysics Data System (ADS)

    Weiss, K. M.; Miguel-Sanchez, J.; Elzerman, J. M.

    2013-11-01

    A pair of self-assembled InGaAs quantum dots filled with two electrons can act as a singlet-triplet spin qubit that is robust against nuclear spin fluctuations as well as charge noise. This results in a T2* coherence time two orders of magnitude longer than that of a single electron, provided the qubit is operated at a particular ``sweet spot'' in gate voltage. However, at this fixed operating point the ground-state splitting can no longer be tuned into resonance with e.g. another qubit, limiting the options for coupling multiple qubits. Here, we propose using a four-electron coupled quantum dot to implement a singlet-triplet qubit that features a magnetically tunable level splitting. As a first step towards full experimental realization of this qubit design, we use optical spectroscopy to demonstrate the tunability of the four-electron singlet-triplet splitting in a moderate magnetic field.

  9. The holographic recording in photopolymer by excitation forbidden singlet-triplet transitions

    NASA Astrophysics Data System (ADS)

    Shelkovnikov, V. V.; Pen, E. F.; Russkich, V. V.; Vasiliev, E. V.; Kovalevsky, V. I.

    2006-05-01

    The possibility and features of the holographic recording by excitation of the forbidden singlet-triplet transitions are considered in the report. The experimental demonstration of the hologram recording on forbidden transition is carried out in thick photopolymer material sensitized by Erithrozine dye. The single hologram with diffraction efficiency DE=50% and 16 angle multiplexing hologram were recorded by irradiation of the low intensity He-Ne laser (632 nm) at high concentration of the sensitizing dye and at high optical density in allowed absorption band of dye. The growth of DE of transition hologram depending on the Kr+(647 nm) laser irradiation intensity of was studied. The observed linear dependence of the maximal rate of DE growth on the intensity of recording irradiation was explained by two steps-two photon excitation (T I<--S 0, T II<--T I) of the dye in the photopolymer samples.

  10. Helical Self-Assembly-Induced Singlet-Triplet Emissive Switching in a Mechanically Sensitive System.

    PubMed

    Wu, Hongwei; Zhou, Yunyun; Yin, Liyuan; Hang, Cheng; Li, Xin; Ågren, Hans; Yi, Tao; Zhang, Qing; Zhu, Liangliang

    2017-01-18

    In nanoscience, chirality has shown a significant ability to tune materials' electronic properties, whereas imposing macrochirality into the regulation of singlet-triplet features of organic optoelectronics remains a challenging research topic. Since the tuning for singlet and triplet excited-state properties in a single π-functional molecule connects to its multicolor luminescent application and potential improvement of internal quantum efficiency, we here report that supramolecular chirality can be employed to toggle the singlet and triplet emissions in a well-designed asterisk-shaped molecule. Employing a hexathiobenzene-based single luminophore as a prototype and functionalizing it with chiral α-lipoiate side groups, we find that helical nanoarchitectures can accordingly form in mixed DMF/H2O solution. On this basis, switching between fluorescence and phosphorescence of the material can be realized upon helical self-assembly and dissociation. Such a behavior can be attributed to a helical-conformation-dependent manipulation of the intersystem crossing. Furthermore, reversible mechanoluminescence of the corresponding solid sample was also observed to rely on an analogous molecular self-assembly alternation. These results can probably provide new visions for the development of next-generation supramolecular chiral functional materials.

  11. Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems.

    PubMed

    Shen, Jun; Piecuch, Piotr

    2012-12-11

    We have recently developed a flexible form of the method of moments of coupled-cluster (CC) equations and the CC(P;Q) hierarchy, which enable one to correct the CC and equation-of-motion CC energies obtained with unconventional truncations in the cluster and excitation operators [Shen, J.; Piecuch, P. Chem. Phys.2012, 401, 180; J. Chem. Phys.2012, 136, 144104]. One of the CC(P;Q) methods is a novel hybrid scheme, abbreviated as CC(t;3), in which the results of CC calculations with singles, doubles, and active-space triples, termed CCSDt, are corrected for the triple excitations missing in CCSDt using the expressions that are reminiscent of the completely renormalized (CR) CC approach known as CR-CC(2,3). We demonstrate that the total electronic energies of the lowest singlet and triplet states, and the singlet-triplet gaps in biradical systems, including methylene, (HFH)(-), and trimethylenemethane, resulting from the CC(t;3) calculations agree with those obtained with the full CC approach with singles, doubles, and triples to within fractions of a millihartree, improving the results of the noniterative triples CCSD(T), CCSD(2)T, and CR-CC(2,3) and hybrid CCSD(T)-h calculations, and competing with the best multireference CC data.

  12. Methylene Singlet-Triplet Energy Splitting by Molecular Beam Photodissociation of Ketene.

    DTIC Science & Technology

    1981-10-19

    ranges from 91.9 to 95.5 kcal/mole with the best values being 93.8 ± 0.4 and 93.4 ± 0.4 kcal/mole from Photo- ionization of methane and ketene...respectively 4 and 94.6 t 0.5 kcal/mole from methane . The spread in these numbers can be accounted for by the difficulty in determining the thresholds, and in...acetic anhydride and trapped at 770K. A portion was purified for use each day by trap to trap distil- lation. A supersonic beam of ketene seeded in

  13. Energy decomposition analysis in an adiabatic picture.

    PubMed

    Mao, Yuezhi; Horn, Paul R; Head-Gordon, Martin

    2017-02-22

    Energy decomposition analysis (EDA) of electronic structure calculations has facilitated quantitative understanding of diverse intermolecular interactions. Nevertheless, such analyses are usually performed at a single geometry and thus decompose a "single-point" interaction energy. As a result, the influence of the physically meaningful EDA components on the molecular structure and other properties are not directly obtained. To address this gap, the absolutely localized molecular orbital (ALMO)-EDA is reformulated in an adiabatic picture, where the frozen, polarization, and charge transfer energy contributions are defined as energy differences between the stationary points on different potential energy surfaces (PESs), which are accessed by geometry optimizations at the frozen, polarized and fully relaxed levels of density functional theory (DFT). Other molecular properties such as vibrational frequencies can thus be obtained at the stationary points on each PES. We apply the adiabatic ALMO-EDA to different configurations of the water dimer, the water-Cl(-) and water-Mg(2+)/Ca(2+) complexes, metallocenes (Fe(2+), Ni(2+), Cu(2+), Zn(2+)), and the ammonia-borane complex. This method appears to be very useful for unraveling how physical effects such as polarization and charge transfer modulate changes in molecular properties induced by intermolecular interactions. As an example of the insight obtained, we find that a linear hydrogen bond geometry for the water dimer is preferred even without the presence of polarization and charge transfer, while the red shift in the OH stretch frequency is primarily a charge transfer effect; by contrast, a near-linear geometry for the water-chloride hydrogen bond is achieved only when charge transfer is allowed.

  14. Understanding the Control of Singlet-Triplet Splitting for Organic Exciton Manipulating: A Combined Theoretical and Experimental Approach

    PubMed Central

    Chen, Ting; Zheng, Lei; Yuan, Jie; An, Zhongfu; Chen, Runfeng; Tao, Ye; Li, Huanhuan; Xie, Xiaoji; Huang, Wei

    2015-01-01

    Developing organic optoelectronic materials with desired photophysical properties has always been at the forefront of organic electronics. The variation of singlet-triplet splitting (ΔEST) can provide useful means in modulating organic excitons for diversified photophysical phenomena, but controlling ΔEST in a desired manner within a large tuning scope remains a daunting challenge. Here, we demonstrate a convenient and quantitative approach to relate ΔEST to the frontier orbital overlap and separation distance via a set of newly developed parameters using natural transition orbital analysis to consider whole pictures of electron transitions for both the lowest singlet (S1) and triplet (T1) excited states. These critical parameters revealed that both separated S1 and T1 states leads to ultralow ΔEST; separated S1 and overlapped T1 states results in small ΔEST; and both overlapped S1 and T1 states induces large ΔEST. Importantly, we realized a widely-tuned ΔEST in a range from ultralow (0.0003 eV) to extra-large (1.47 eV) via a subtle symmetric control of triazine molecules, based on time-dependent density functional theory calculations combined with experimental explorations. These findings provide keen insights into ΔEST control for feasible excited state tuning, offering valuable guidelines for the construction of molecules with desired optoelectronic properties. PMID:26161684

  15. Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

    SciTech Connect

    Wouters, Sebastian Van Speybroeck, Veronique; Van Neck, Dimitri; Bogaerts, Thomas; Van Der Voort, Pascal

    2014-06-28

    We use CHEMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and D. Van Neck, Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the oxo-Mn(Salen) complex. We describe how an initial approximate DMRG calculation in a large active space around the Fermi level can be used to obtain a good set of starting orbitals for subsequent complete-active-space or DMRG self-consistent field calculations. This procedure mitigates the need for a localization procedure, followed by a manual selection of the active space. Per multiplicity, the same active space of 28 electrons in 22 orbitals (28e, 22o) is obtained with the 6-31G{sup *}, cc-pVDZ, and ANO-RCC-VDZP basis sets (the latter with DKH2 scalar relativistic corrections). Our calculations provide new insight into the electronic structure of the quintet.

  16. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.

    PubMed

    Ess, Daniel H; Cook, Thomas C

    2012-05-24

    Here we present and test several computational prescriptions for calculating singlet-triplet (ST) gap energies and bond dissociation curves for open-shell singlet diradicals using economical unrestricted single reference type calculations. For ST gap energies from Slipchenko and Krylov's atom and molecule test set (C, O, Si, NH, NF, OH(+), O(2), CH(2), and NH(2)(+)) spin unrestricted Hartree-Fock and MP2 energies result in errors greater than 15 kcal/mol. However, spin-projected (SP) Hartree-Fock theory in combination with spin-component-scaled (SCS) or scaled-opposite-spin (SOS) second-order perturbation theory gives ST gap energies with a mean unsigned error (MUE) of less than 2 kcal/mol. Density functionals generally give poor results for unrestricted energies and only the ωB97X-D, the M06, and the M06-2X functionals provide reasonable accuracy after spin-projection with MUE values of 4.7, 4.3, and 3.0 kcal/mol, respectively, with the 6-311++G(2d,2p) basis set. We also present a new one parameter hybrid density functional, diradical-1 (DR-1), based on Adamo and Barone's modified PW exchange functional with the PW91 correlation functional. This DR-1 method gives a mean error (ME) of 0.0 kcal/mol and a MUE value of 1.3 kcal/mol for ST gap energies. As another test of unrestricted methods the bond dissociation curves for methane (CH(4)) and hydrofluoric acid (H-F) were calculated with the M06-2X, DR-1, and ωB97X-D density functionals. All three of these functionals give reasonable results for the methane C-H bond but result in errors greater than 50 kcal/mol for the H-F bond dissociation. Spin-projection is found to significantly degrade bond dissociation curves past ~2.2 Å. Although unrestricted Hartree-Fock theory provides a very poor description of H-F bond dissociation, unrestricted SCS-MP2 and SOS-MP2 methods give accurate results.

  17. Non-adiabatic perturbations in Ricci dark energy model

    SciTech Connect

    Karwan, Khamphee; Thitapura, Thiti E-mail: nanodsci2523@hotmail.com

    2012-01-01

    We show that the non-adiabatic perturbations between Ricci dark energy and matter can grow both on superhorizon and subhorizon scales, and these non-adiabatic perturbations on subhorizon scales can lead to instability in this dark energy model. The rapidly growing non-adiabatic modes on subhorizon scales always occur when the equation of state parameter of dark energy starts to drop towards -1 near the end of matter era, except that the parameter α of Ricci dark energy equals to 1/2. In the case where α = 1/2, the rapidly growing non-adiabatic modes disappear when the perturbations in dark energy and matter are adiabatic initially. However, an adiabaticity between dark energy and matter perturbations at early time implies a non-adiabaticity between matter and radiation, this can influence the ordinary Sachs-Wolfe (OSW) effect. Since the amount of Ricci dark energy is not small during matter domination, the integrated Sachs-Wolfe (ISW) effect is greatly modified by density perturbations of dark energy, leading to a wrong shape of CMB power spectrum. The instability in Ricci dark energy is difficult to be alleviated if the effects of coupling between baryon and photon on dark energy perturbations are included.

  18. The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr.

    PubMed

    Ostojić, B; Jensen, Per; Schwerdtfeger, P; Bunker, P R

    2013-10-03

    In accordance with previous studies in our group on Be, Mg, and Ca hypermetallic oxides, we find that SrOSr has a linear X̃1Σ(g)+ ground electronic state and a very low lying first excited ã3Σ(u)+ triplet electronic state. No gas-phase spectrum of this molecule has been assigned yet, and to encourage and assist in its discovery we present a complete ab initio simulation, with absolute intensities, of the infrared absorption spectrum for both electronic states. The three-dimensional potential energy surfaces and the electric dipole moment surfaces of the X̃1Σ(g)+ and ã3Σ(u)+ electronic states are calculated using a multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on complete active space self-consistent field (CASSCF) wave functions applying a Sadlej pVTZ basis set for both O and Sr and the Stuttgart relativistic small-core effective core potential for Sr. The infrared spectra are simulated using the MORBID program system. We also calculate vertical excitation energies and transition moments for several excited singlet and triplet electronic states in order to predict the positions and intensities of the most prominent singlet and triplet electronic absorption bands. Finally, for this heavy molecule, we calculate the singlet–triplet interaction matrix elements between close-lying vibronic levels of the X̃ and ã electronic states and find them to be very small.

  19. Adiabatic many-body state preparation and information transfer in quantum dot arrays

    NASA Astrophysics Data System (ADS)

    Farooq, Umer; Bayat, Abolfazl; Mancini, Stefano; Bose, Sougato

    2015-04-01

    Quantum simulation of many-body systems are one of the most interesting tasks of quantum technology. Among them is the preparation of a many-body system in its ground state when the vanishing energy gap makes the cooling mechanisms ineffective. Adiabatic theorem, as an alternative to cooling, can be exploited for driving the many-body system to its ground state. In this paper, we study two most common disorders in quantum dot arrays, namely exchange coupling fluctuations and hyperfine interaction, in adiabatic preparation of ground state in such systems. We show that the adiabatic ground-state preparation is highly robust against those disorder effects making it a good analog simulator. Moreover, we also study the adiabatic quantum information transfer, using singlet-triplet states, across a spin chain. In contrast to ground-state preparation the transfer mechanism is highly affected by disorder and in particular, the hyperfine interaction is very destructive for the performance. This suggests that for communication tasks across such arrays adiabatic evolution is not as effective and quantum quenches could be preferable.

  20. Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing.

    PubMed

    Daza, Martha C; Doerr, Markus; Salzmann, Susanne; Marian, Christel M; Thiel, Walter

    2009-03-21

    We have examined the electronic and molecular structure of 1H-phenalen-1-one (phenalenone) in the electronic ground state and in the lowest excited states, as well as intersystem crossing. The electronic structure was calculated using a combination of density functional theory and multi-reference configuration interaction. Intersystem crossing rates were determined using Fermi's golden rule and taking direct and vibronic spin-orbit coupling into account. The required spin-orbit matrix elements were obtained applying a non-empirical spin-orbit mean-field approximation. Our calculated electronic energies are in good agreement with experimental data. We find the lowest excited singlet states to be of the npi* (S1) and pipi* (S2) type. Energetically accessible from S1 are two triplet states of the pipi* (T1) and npi* (T2) type, the latter being nearly degenerate to S1. This ordering of states is retained when the molecular structure in the electronically excited states is relaxed. We expect very efficient intersystem crossing between S1 and T1. Our calculated intersystem crossing rate is approximately 2 x 10(10) s(-1), which is in excellent agreement with the experimental value of 3.45 x 10(10) s(-1). Our estimated phosphorescence and fluorescence rates are many orders of magnitude smaller. Our results are in agreement with the experimentally observed behavior of phenalenone, including the high efficiency of 1O2 production.

  1. Singlet-Triplet Excitations and Long-Range Entanglement in the Spin-Orbital Liquid Candidate FeSc2S4.

    PubMed

    Laurita, N J; Deisenhofer, J; Pan, LiDong; Morris, C M; Schmidt, M; Johnsson, M; Tsurkan, V; Loidl, A; Armitage, N P

    2015-05-22

    Theoretical models of the spin-orbital liquid (SOL) FeSc2S4 have predicted it to be in close proximity to a quantum critical point separating a spin-orbital liquid phase from a long-range ordered magnetic phase. Here, we examine the magnetic excitations of FeSc2S4 through time-domain terahertz spectroscopy under an applied magnetic field. At low temperatures an excitation emerges that we attribute to a singlet-triplet excitation from the SOL ground state. A threefold splitting of this excitation is observed as a function of applied magnetic field. As singlet-triplet excitations are typically not allowed in pure spin systems, our results demonstrate the entangled spin and orbital character of singlet ground and triplet excited states. Using experimentally obtained parameters we compare to existing theoretical models to determine FeSc2S4's proximity to the quantum critical point. In the context of these models, we estimate the characteristic length of the singlet correlations to be ξ/(a/2)≈8.2 (where a/2 is the nearest neighbor lattice constant), which establishes FeSc2S4 as a SOL with long-range entanglement.

  2. Reversibility and energy dissipation in adiabatic superconductor logic.

    PubMed

    Takeuchi, Naoki; Yamanashi, Yuki; Yoshikawa, Nobuyuki

    2017-12-01

    Reversible computing is considered to be a key technology to achieve an extremely high energy efficiency in future computers. In this study, we investigated the relationship between reversibility and energy dissipation in adiabatic superconductor logic. We analyzed the evolution of phase differences of Josephson junctions in the reversible quantum-flux-parametron (RQFP) gate and confirmed that the phase differences can change time reversibly, which indicates that the RQFP gate is physically, as well as logically, reversible. We calculated energy dissipation required for the RQFP gate to perform a logic operation and numerically demonstrated that the energy dissipation can fall below the thermal limit, or the Landauer bound, by lowering operation frequencies. We also investigated the 1-bit-erasure gate as a logically irreversible gate and the quasi-RQFP gate as a physically irreversible gate. We calculated the energy dissipation of these irreversible gates and showed that the energy dissipation of these gate is dominated by non-adiabatic state changes, which are induced by unwanted interactions between gates due to logical or physical irreversibility. Our results show that, in reversible computing using adiabatic superconductor logic, logical and physical reversibility are required to achieve energy dissipation smaller than the Landauer bound without non-adiabatic processes caused by gate interactions.

  3. Signatures of nonlocal Cooper-pair transport and of a singlet-triplet transition in the critical current of a double-quantum-dot Josephson junction

    NASA Astrophysics Data System (ADS)

    Probst, B.; Domínguez, F.; Schroer, A.; Yeyati, A. Levy; Recher, P.

    2016-10-01

    We study the critical Josephson current flowing through a double quantum dot weakly coupled to two superconducting leads. We use analytical as well as numerical methods to investigate this setup in the limit of small and large bandwidth leads in all possible charging states, where we account for on-site interactions exactly. Our results provide clear signatures of nonlocal spin-entangled pairs, which support interpretations of recent experiments [R. S. Deacon, A. Oiwa, J. Sailer, S. Baba, Y. Kanai, K. Shibata, K. Hirakawa, and S. Tarucha, Nat. Commun. 6, 7446 (2015), 10.1038/ncomms8446]. In addition, we find that the ground state with one electron on each quantum dot can undergo a tunable singlet-triplet phase transition in the regime where the superconducting gap in the leads is not too large, which gives rise to an additional new signature of nonlocal Cooper-pair transport.

  4. Dark energy and dark matter from an additional adiabatic fluid

    NASA Astrophysics Data System (ADS)

    Dunsby, Peter K. S.; Luongo, Orlando; Reverberi, Lorenzo

    2016-10-01

    The dark sector is described by an additional barotropic fluid which evolves adiabatically during the Universe's history and whose adiabatic exponent γ is derived from the standard definitions of specific heats. Although in general γ is a function of the redshift, the Hubble parameter and its derivatives, we find that our assumptions lead necessarily to solutions with γ =constant in a Friedmann-Lemaître-Robertson-Walker universe. The adiabatic fluid acts effectively as the sum of two distinct components, one evolving like nonrelativistic matter and the other depending on the value of the adiabatic index. This makes the model particularly interesting as a way of simultaneously explaining the nature of both dark energy and dark matter, at least at the level of the background cosmology. The Λ CDM model is included in this family of theories when γ =0 . We fit our model to supernovae Ia, H (z ) and baryonic acoustic oscillation data, discussing the model selection criteria. The implications for the early Universe and the growth of small perturbations in this model are also discussed.

  5. Molecular dynamics investigations of the dissociation of SiO2 on an ab initio potential energy surface obtained using neural network methods.

    PubMed

    Agrawal, Paras M; Raff, Lionel M; Hagan, Martin T; Komanduri, Ranga

    2006-04-07

    The neural network (NN) procedure to interpolate ab initio data for the purpose of molecular dynamics (MD) simulations has been tested on the SiO(2) system. Unlike other similar NN studies, here, we studied the dissociation of SiO(2) without the initial use of any empirical potential. During the dissociation of SiO(2) into Si+O or Si+O(2), the spin multiplicity of the system changes from singlet to triplet in the first reaction and from singlet to pentet in the second. This paper employs four potential surfaces. The first is a NN fit [NN(STP)] to a database comprising the lowest of the singlet, triplet, and pentet energies obtained from density functional calculations in 6673 nuclear configurations. The other three potential surfaces are obtained from NN fits to the singlet, triplet, and pentet-state energies. The dissociation dynamics on the singlet-state and NN(STP) surfaces are reported. The results obtained using the singlet surface correspond to those expected if the reaction were to occur adiabatically. The dynamics on the NN(STP) surface represent those expected if the reaction follows a minimum-energy pathway. This study on a small system demonstrates the application of NNs for MD studies using ab initio data when the spin multiplicity of the system changes during the dissociation process.

  6. Molecular dynamics investigations of the dissociation of SiO2 on an ab initio potential energy surface obtained using neural network methods

    NASA Astrophysics Data System (ADS)

    Agrawal, Paras M.; Raff, Lionel M.; Hagan, Martin T.; Komanduri, Ranga

    2006-04-01

    The neural network (NN) procedure to interpolate ab initio data for the purpose of molecular dynamics (MD) simulations has been tested on the SiO2 system. Unlike other similar NN studies, here, we studied the dissociation of SiO2 without the initial use of any empirical potential. During the dissociation of SiO2 into Si +O or Si +O2, the spin multiplicity of the system changes from singlet to triplet in the first reaction and from singlet to pentet in the second. This paper employs four potential surfaces. The first is a NN fit [NN(STP)] to a database comprising the lowest of the singlet, triplet, and pentet energies obtained from density functional calculations in 6673 nuclear configurations. The other three potential surfaces are obtained from NN fits to the singlet, triplet, and pentet-state energies. The dissociation dynamics on the singlet-state and NN(STP) surfaces are reported. The results obtained using the singlet surface correspond to those expected if the reaction were to occur adiabatically. The dynamics on the NN(STP) surface represent those expected if the reaction follows a minimum-energy pathway. This study on a small system demonstrates the application of NNs for MD studies using ab initio data when the spin multiplicity of the system changes during the dissociation process.

  7. Unimolecular photodissociation dynamics of ketene (CH{sub 2}CO): The singlet/triplet branching ratio and experimental observation of the vibrational level thresholds of the transition-state

    SciTech Connect

    Kim, S.K.

    1993-05-01

    The rotational distributions of CO products from the dissociation of ketene at photolysis energies 10 cm{sup {minus}1} below, 56, 110, 200, 325, 425, 1,107, 1,435, 1,720, and 2,500 cm{sup {minus}1} above the singlet threshold, are measured in a supersonic free jet of ketene. The CO(v{double_prime} = 0) rotational distributions at 56, 110, 200, 325, and 425 cm{sup {minus}1} are bimodal. The peaks at low J`s, which are due to CO from the singlet channel, show that the product rotational distribution of CO product from ketene dissociation on the singlet surface is well described by phase space theory (PST). For CO(v{double_prime} = 0) rotational distributions at higher excess energies, the singlet and triplet contributions are not clearly resolved, and the singlet/triplet branching ratios are estimated by assuming that PST accurately predicts the CO rotational distribution from the singlet channel and that the distribution from the triplet channel changes little from that at 10 cm{sup {minus}1} below the singlet threshold. At 2,500 cm{sup {minus}1} excess energy, the CO(v{double_prime} = 1) rotational distribution is obtained, and the ratio of CO(v{double_prime} = 1) to CO(v{double_prime} = 0) products for the singlet channel is close to the variational RRKM calculation, 0.038, and the separate statistical ensembles (SSE) prediction, 0.041, but much greater than the PST prediction, 0.016. Rate constants for the dissociation of ketene (CH{sub 2}CO) and deuterated ketene (CD{sub 2}CO) have been measured at the threshold for the production of the CH(D){sub 2} and CO. Sharp peaks observed in photofragment excitation (PHOFEX) spectra probing CO (v = 0, J = 2) product are identified with the C-C-O bending mode of the transition state. RRKM calculations are carried out for two limiting cases for the dynamics of K-mixing in highly vibrationally excited reactant states.

  8. Adiabatic principles in atom-diatom collisional energy transfer

    SciTech Connect

    Hovingh, W.J.

    1993-01-01

    This work describes the application of numerical methods to the solution of the time dependent Schroedinger equation for non-reactive atom-diatom collisions in which only one of the degrees of freedom has been removed. The basic method involves expanding the wave function in a basis set in two of the diatomic coordinates in a body-fixed frame (with respect to the triatomic complex) and defining the coefficients in that expansion as functions on a grid in the collision coordinate. The wave function is then propagated in time using a split operator method. The bulk of this work is devoted to the application of this formalism to the study of internal rotational predissociation in NeHF, in which quasibound states of the triatom predissociate through the transfer of energy from rotation of the diatom into translational energy in the atom-diatom separation coordinate. The author analyzes the computed time dependent wave functions to calculate the lifetimes for several quasibound states; these are in agreement with time independent quantum calculations using the same potential. Moreover, the time dependent behavior of the wave functions themselves sheds light on the dynamics of the predissociation processes. Finally, the partial cross sections of the products in those processes is determined with multiple exit channels. These show strong selectivity in the orbital angular momentum of the outgoing fragments, which the author explains with an adiabatic channel interpretation of the wave function's dynamics. The author also suggests that the same formalism might profitably be used to investigate the quantum dynamics of [open quotes]quasiresonant vibration-rotation transfer[close quotes], in which remarkably strong propensity rules in certain inelastic atom-diatom collision arise from classical adiabatic invariance theory.

  9. Substituent effects on singlet-triplet gaps and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidenes to 1,3-oxazoles.

    PubMed

    Freeman, Fillmore; Lau, Desirae J; Patel, Atitkumar R; Pavia, Paulo R; Willey, Justin D

    2008-09-18

    Electronic structures, partial atomic charges, singlet-triplet gaps (Delta E ST), substituent effects, and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidene ( 5) and 4,5-dimethyl- ( 6), 4,5-difluoro- ( 7), 4,5-dichloro- ( 8), 4,5-dibromo- ( 9), and 3-methyl-1,3-oxazol-2-ylidene ( 10) to the corresponding 1,3-oxazoles have been studied using complete-basis-set methods (CBS-QB3, CBS-Q, CBS-4M), second-order Møller-Plesset perturbation method (MP2), hybrid density functionals (B3LYP, B3PW91), coupled-cluster theory with single and double excitations (CCSD) and CCSD plus perturbative triple excitations [CCSD(T)], and the quadratic configuration interaction method including single and double excitations (QCISD) and QCISD plus perturbative triple excitations [QCISD(T)]. The 6-311G(d,p), 6-31+G(d,p), 6-311+G(d,p), and correlation-consistent polarized valence double-xi (cc-pVDZ) basis sets were employed. The carbenes have singlet ground states, and the CBS-QB3 and CBS-Q methods predict Delta E ST values for 5- 8 and 10 of 79.9, 79.8, 74.7, 77.0, and 82.0 kcal/mol, respectively. CCSD(T), QCISD(T), B3LYP, and B3PW91 predict smaller Delta E ST values than CBS-QB3 and CBS-Q, with the hybrid density functionals predicting the smallest values. The concerted unimolecular exothermic out-of-plane 1,2-rearrangements of singlet 1,3-oxazol-2-ylidenes to their respective 1,3-oxazoles proceed via cyclic three-center transition states. The CBS-predicted barriers to the 1,2-rearrangements of singlet carbenes 5- 9 to their respective 1,3-oxazoles are 41.4, 40.4, 37.8, 40.4, and 40.5 kcal/mol, respectively. During the 1,2-rearrangements of singlet 1,3-oxazol-2-ylidenes 5- 9, there is a decrease in electron density at oxygen, N3 (the migration origin), and C5 and an increase in electron density at C2 (the migration terminus), C4, and the partially positive migrating hydrogen.

  10. Non-locality, adiabaticity, thermodynamics and electron energy probability functions

    NASA Astrophysics Data System (ADS)

    Boswell, Roderick; Zhang, Yunchao; Charles, Christine; Takahashi, Kazunori

    2016-09-01

    Thermodynamic properties are revisited for electrons that are governed by nonlocal electron energy probability functions in a plasma of low collisionality. Measurements in a laboratory helicon double layer experiment have shown that the effective electron temperature and density show a polytropic correlation with an index of γe = 1 . 17 +/- 0 . 02 along the divergent magnetic field, implying a nearly isothermal plasma (γe = 1) with heat being brought into the system. However, the evolution of electrons along the divergent magnetic field is essentially an adiabatic process, which should have a γe = 5 / 3 . The reason for this apparent contradiction is that the nearly collisionless plasma is very far from local thermodynamic equilibrium and the electrons behave nonlocally. The corresponding effective electron enthalpy has a conservation relation with the potential energy, which verifies that there is no heat transferred into the system during the electron evolution. The electrons are shown in nonlocal momentum equilibrium under the electric field and the gradient of the effective electron pressure. The convective momentum of ions, which can be assumed as a cold species, is determined by the effective electron pressure and the effective electron enthalpy is shown to be the source for ion acceleration. For these nearly collisionless plasmas, the use of traditional thermodynamic concepts can lead to very erroneous conclusions regarding the thermal conductivity.

  11. Singularity of the time-energy uncertainty in adiabatic perturbation and cycloids on a Bloch sphere.

    PubMed

    Oh, Sangchul; Hu, Xuedong; Nori, Franco; Kais, Sabre

    2016-02-26

    Adiabatic perturbation is shown to be singular from the exact solution of a spin-1/2 particle in a uniformly rotating magnetic field. Due to a non-adiabatic effect, its quantum trajectory on a Bloch sphere is a cycloid traced by a circle rolling along an adiabatic path. As the magnetic field rotates more and more slowly, the time-energy uncertainty, proportional to the length of the quantum trajectory, calculated by the exact solution is entirely different from the one obtained by the adiabatic path traced by the instantaneous eigenstate. However, the non-adiabatic Aharonov-Anandan geometric phase, measured by the area enclosed by the exact path, approaches smoothly the adiabatic Berry phase, proportional to the area enclosed by the adiabatic path. The singular limit of the time-energy uncertainty and the regular limit of the geometric phase are associated with the arc length and arc area of the cycloid on a Bloch sphere, respectively. Prolate and curtate cycloids are also traced by different initial states outside and inside of the rolling circle, respectively. The axis trajectory of the rolling circle, parallel to the adiabatic path, is shown to be an example of transitionless driving. The non-adiabatic resonance is visualized by the number of cycloid arcs.

  12. Singularity of the time-energy uncertainty in adiabatic perturbation and cycloids on a Bloch sphere

    PubMed Central

    Oh, Sangchul; Hu, Xuedong; Nori, Franco; Kais, Sabre

    2016-01-01

    Adiabatic perturbation is shown to be singular from the exact solution of a spin-1/2 particle in a uniformly rotating magnetic field. Due to a non-adiabatic effect, its quantum trajectory on a Bloch sphere is a cycloid traced by a circle rolling along an adiabatic path. As the magnetic field rotates more and more slowly, the time-energy uncertainty, proportional to the length of the quantum trajectory, calculated by the exact solution is entirely different from the one obtained by the adiabatic path traced by the instantaneous eigenstate. However, the non-adiabatic Aharonov- Anandan geometric phase, measured by the area enclosed by the exact path, approaches smoothly the adiabatic Berry phase, proportional to the area enclosed by the adiabatic path. The singular limit of the time-energy uncertainty and the regular limit of the geometric phase are associated with the arc length and arc area of the cycloid on a Bloch sphere, respectively. Prolate and curtate cycloids are also traced by different initial states outside and inside of the rolling circle, respectively. The axis trajectory of the rolling circle, parallel to the adiabatic path, is shown to be an example of transitionless driving. The non-adiabatic resonance is visualized by the number of cycloid arcs. PMID:26916031

  13. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

    SciTech Connect

    Delcey, Mickaël G.; Freitag, Leon; González, Leticia; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland

    2014-05-07

    We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.

  14. Energy-Efficient and Secure S-Box circuit using Symmetric Pass Gate Adiabatic Logic

    SciTech Connect

    Kumar, Dinesh; Thapliyal, Himanshu; Mohammad, Azhar; Singh, Vijay; Perumalla, Kalyan S

    2016-01-01

    Differential Power Analysis (DPA) attack is considered to be a main threat while designing cryptographic processors. In cryptographic algorithms like DES and AES, S-Box is used to indeterminate the relationship between the keys and the cipher texts. However, S-box is prone to DPA attack due to its high power consumption. In this paper, we are implementing an energy-efficient 8-bit S-Box circuit using our proposed Symmetric Pass Gate Adiabatic Logic (SPGAL). SPGAL is energy-efficient as compared to the existing DPAresistant adiabatic and non-adiabatic logic families. SPGAL is energy-efficient due to reduction of non-adiabatic loss during the evaluate phase of the outputs. Further, the S-Box circuit implemented using SPGAL is resistant to DPA attacks. The results are verified through SPICE simulations in 180nm technology. SPICE simulations show that the SPGAL based S-Box circuit saves upto 92% and 67% of energy as compared to the conventional CMOS and Secured Quasi-Adiabatic Logic (SQAL) based S-Box circuit. From the simulation results, it is evident that the SPGAL based circuits are energy-efficient as compared to the existing DPAresistant adiabatic and non-adiabatic logic families. In nutshell, SPGAL based gates can be used to build secure hardware for lowpower portable electronic devices and Internet-of-Things (IoT) based electronic devices.

  15. Synthesis of Aza-m-Xylylene diradicals with large singlet-triplet energy gap and statistical analyses of their EPR spectra

    SciTech Connect

    Olankitwanit, Arnon; Pink, Maren; Rajca, Suchada; Rajca, Andrzej

    2014-10-08

    We describe synthesis and characterization of a derivative of aza-m-xylylene, diradical 2, that is persistent in solution at room temperature with the half-life measured in minutes (~80–250 s) and in which the triplet ground state is below the lowest singlet state by >10 kcal mol⁻¹. The triplet ground states and ΔEST of 2 in glassy solvent matrix are determined by a new approach based on statistical analyses of their EPR spectra. Characterization and analysis of the analogous diradical 1 are carried out for comparison. Statistical analyses of their EPR spectra reliably provide improved lower bounds for ΔEST (from >0.4 to >0.6 kcal mol⁻¹) and are compatible with a wide range of relative contents of diradical vs monoradical, including samples in which the diradical and monoradical are minor and major components, respectively. This demonstrates a new powerful method for the determination of the triplet ground states and ΔEST applicable to moderately pure diradicals in matrices.

  16. An energy-efficient, adiabatic electrode stimulator with inductive energy recycling and feedback current regulation.

    PubMed

    Arfin, Scott K; Sarpeshkar, Rahul

    2012-02-01

    In this paper, we present a novel energy-efficient electrode stimulator. Our stimulator uses inductive storage and recycling of energy in a dynamic power supply. This supply drives an electrode in an adiabatic fashion such that energy consumption is minimized. It also utilizes a shunt current-sensor to monitor and regulate the current through the electrode via feedback, thus enabling flexible and safe stimulation. Since there are no explicit current sources or current limiters, wasteful energy dissipation across such elements is naturally avoided. The dynamic power supply allows efficient transfer of energy both to and from the electrode and is based on a DC-DC converter topology that we use in a bidirectional fashion in forward-buck or reverse-boost modes. In an exemplary electrode implementation intended for neural stimulation, we show how the stimulator combines the efficiency of voltage control and the safety and accuracy of current control in a single low-power integrated-circuit built in a standard .35 μm CMOS process. This stimulator achieves a 2x-3x reduction in energy consumption as compared to a conventional current-source-based stimulator operating from a fixed power supply. We perform a theoretical analysis of the energy efficiency that is in accord with experimental measurements. This theoretical analysis reveals that further improvements in energy efficiency may be achievable with better implementations in the future. Our electrode stimulator could be widely useful for neural, cardiac, retinal, cochlear, muscular and other biomedical implants where low power operation is important.

  17. Non-adiabatic corrections to the quasiparticle self-energy

    NASA Astrophysics Data System (ADS)

    Danylenko, Oleksiy V.; Dolgov, Oleg V.; Losyakov, Vladimir V.

    1996-02-01

    High T c superconductors and fullerenes seem to be characterized by very small bandwidths of the order of phonon frequencies. This may imply a breakdown of Migdal's theorem for the electron self-energy. There are two different approaches to the problem. The gauge-invariant self-consistent method proposed by Y. Takada includes many vertex corrections using the Ward identity. The other method by C. Grimaldi, L. Pietronero and S. Strässler (GPS) based on Migdal's idea uses the first correction to the unit vertex. These two approaches have been compared and the main results are the following: 1) Takada's method for the self-energy gives incorrect order in the Migdal parameter λΩ ph /ɛ F , 2) in GPS's method the momentum cut-off offered by the authors cannot be used as a free parameter, and 3) there is a possible instability which can be ascribed to appearing of polaron states.

  18. A classical determination of vibrationally adiabatic barriers and wells of a collinear potential energy surface

    NASA Astrophysics Data System (ADS)

    Pollak, Eli

    1981-05-01

    A necessary and sufficient condition for the existence of a classical vibrationally adiabatic barrier or well in collinear systems is the existence of periodic orbit dividing surfaces. Knowledge of all pods immediately provides all adiabatic barriers and wells. Furthermore, the classical equation connecting the barriers and wells to the masses and potential energy surface of the system is shown, under mild conditions, to be identical in form to the corresponding quantal equation. The only difference is in the determination of the vibrational state which is obtained by WKB quantization classically. The classical barriers and wells can therefore be used to analyze quantal computations. Such analysis is provided for the hydrogen exchange reaction and the F+HH system. A novel result is the existence of vibrationally adiabatic barriers even where no saddle point exists on the static potential energy surface. These barriers are an outcome of competition between the increase of potential energy and decrease of vibrational force constant along the reaction coordinate. Their existence is therefore of general nature — not limited to the specific structure of a given potential energy surface. The experimental significance of these barriers is discussed. The implications on the use of forward or reverse quasiclassical computations is analyzed. A definite conclusion is that one should not average over initial vibrational action in such calculations.

  19. Transient energy excitation in shortcuts to adiabaticity for the time-dependent harmonic oscillator

    SciTech Connect

    Chen Xi; Muga, J. G.

    2010-11-15

    We study for the time-dependent harmonic oscillator the transient energy excitation in speed-up processes ('shortcuts to adiabaticity') designed to reproduce the initial populations at some predetermined final frequency and time. We provide lower bounds and examples. Implications for the limits imposed to the process times and for the principle of unattainability of the absolute zero, in a single expansion or in quantum refrigerator cycles, are drawn.

  20. Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only

    NASA Astrophysics Data System (ADS)

    Baeck, Kyoung Koo; An, Heesun

    2017-02-01

    A very simple equation, Fij A p p=[(∂2(Via-Vja ) /∂Q2 ) /(Via-Vja ) ] 1 /2/2 , giving a reliable magnitude of non-adiabatic coupling terms (NACTs, Fij's) based on adiabatic potential energies only (Via and Vja) was discovered, and its reliability was tested for several prototypes of same-symmetry interstate crossings in LiF, C2, NH3Cl, and C6H5SH molecules. Our theoretical derivation starts from the analysis of the relationship between the Lorentzian dependence of NACTs along a diabatization coordinate and the well-established linear vibronic coupling scheme. This analysis results in a very simple equation, α =2 κ /Δc , enabling the evaluation of the Lorentz function α parameter in terms of the coupling constant κ and the energy gap Δc (Δc=|Via-Vja| Q c ) between adiabatic states at the crossing point QC. Subsequently, it was shown that QC corresponds to the point where Fij A p p exhibit maximum values if we set the coupling parameter as κ =[(Via-Vja ) ṡ(∂2(Via-Vja ) /∂Q2 ) ] Qc1 /2 /2 . Finally, we conjectured that this relation could give reasonable values of NACTs not only at the crossing point but also at other geometries near QC. In this final approximation, the pre-defined crossing point QC is not required. The results of our test demonstrate that the approximation works much better than initially expected. The present new method does not depend on the selection of an ab initio method for adiabatic electronic states but is currently limited to local non-adiabatic regions where only two electronic states are dominantly involved within a nuclear degree of freedom.

  1. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations.

    PubMed

    Abrams, Jerry B; Tuckerman, Mark E

    2008-12-11

    Adiabatic free energy dynamics (AFED) was introduced by Rosso et al. [J. Chem. Phys. 2002, 116, 4389] for computing free energy profiles quickly and accurately using a dynamical adiabatic separation between a set of collective variables or reaction coordinates and the remaining degrees of freedom of a system. This approach has been shown to lead to a significant gain in efficiency versus traditional methods such as umbrella sampling, thermodynamic integration, and free energy perturbation for generating one-dimensional free energy profiles. More importantly, AFED is able to generate multidimensional free energy surfaces efficiently via full sweeps of the surface that rapidly map out the locations of the free energy minima. The most significant drawback to the AFED approach is the need to transform the coordinates into a generalized coordinate system that explicitly contains the collective variables of interest. Recently, Maragliano and Vanden-Eijnden built upon the AFED approach by introducing a set of extended phase-space variables, to which the adiabatic decoupling and high temperature are applied [Chem. Phys. Lett. 2006, 426, 168]. In this scheme, which the authors termed "temperature accelerated molecular dynamics" or TAMD, the need for explicit coordinate transformations is circumvented. The ability of AFED and TAMD to generate free energy surfaces efficiently depends on the thermostatting mechanism employed, since both approaches are inherently nonequilibrium due to the adiabatic decoupling. Indeed, Maragliano and Vanden-Eijnden did not report any direct generation of free energy surfaces within the overdamped Langevin dynamics employed by these authors. Here, we show that by formulating TAMD in a manner that is closer to the original AFED approach, including the generalized Gaussian moment thermostat (GGMT) and multiple time-scale integration, multidimensional free energy surfaces for complex systems can be generated directly from the probability

  2. Zero-point energy, tunneling, and vibrational adiabaticity in the Mu + H2 reaction

    SciTech Connect

    Mielke, Steven L.; Garrett, Bruce C.; Fleming, Donald G.; Truhlar, Donald G.

    2015-01-09

    Abstract: Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review [Aldegunde et al., Mol. Phys. 111, 3169 (2013)] of the thermal and vibrationally-stateselected reaction of Mu with H2 raises a number of issues that are addressed here. We show that some earlier quantum mechanical calculations of the Mu + H2 reaction, which are highlighted in this review and which have been used to benchmark approximate methods, are in error by as much as 19% in the low-temperature limit. We demonstrate that an approximate treatment of the Born–Oppenheimer diagonal correction that was used in some recent studies is not valid for treating the vibrationally-state-selected reaction. We also discuss why vibrationally adiabatic potentials that neglect bend zero-point energy are not a useful analytical tool for understanding reaction rates and why vibrationally nonadiabatic transitions cannot be understood by considering tunneling through vibrationally adiabatic potentials. Finally, we present calculations on a hierarchical family of potential energy surfaces to assess the sensitivity of rate constants to the quality of the potential surface.

  3. Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic Dynamics.

    PubMed

    Cuendet, Michel A; Tuckerman, Mark E

    2012-10-09

    Alchemical free energy simulations are commonly used to calculate relative binding or solvation free energies in molecular systems. The convergence of alchemical free energy calculations is often hampered by inefficient sampling of the conformational degrees of freedom, which remain trapped in metastable substates. Here, we show that thermodynamic integration (TI) or free energy perturbation (FEP) can be combined with the recent driven adiabatic free energy dynamics (dAFED) method, in order to enhance conformational sampling along a set of chosen collective variables. The resulting TI-dAFED or FEP-dAFED methods are validated on a two-dimensional analytical problem. The ability of these methods to provide accurate free energy differences for realistic molecular systems is demonstrated by calculating the enantiomerization free energy of the alanine dipeptide in explicit solvent.

  4. Atomistic potentials based energy flux integral criterion for dynamic adiabatic shear banding

    NASA Astrophysics Data System (ADS)

    Xu, Yun; Chen, Jun

    2015-02-01

    The energy flux integral criterion based on atomistic potentials within the framework of hyperelasticity-plasticity is proposed for dynamic adiabatic shear banding (ASB). System Helmholtz energy decomposition reveals that the dynamic influence on the integral path dependence is originated from the volumetric strain energy and partial deviatoric strain energy, and the plastic influence only from the rest part of deviatoric strain energy. The concept of critical shear banding energy is suggested for describing the initiation of ASB, which consists of the dynamic recrystallization (DRX) threshold energy and the thermal softening energy. The criterion directly relates energy flux to the basic physical processes that induce shear instability such as dislocation nucleations and multiplications, without introducing ad-hoc parameters in empirical constitutive models. It reduces to the classical path independent J-integral for quasi-static loading and elastic solids. The atomistic-to-continuum multiscale coupling method is used to simulate the initiation of ASB. Atomic configurations indicate that DRX induced microstructural softening may be essential to the dynamic shear localization and hence the initiation of ASB.

  5. Theoretical study of the CsNa molecule: adiabatic and diabatic potential energy and dipole moment.

    PubMed

    Mabrouk, N; Berriche, H

    2014-09-25

    The adiabatic and diabatic potential energy curves of the low-lying electronic states of the NaCs molecule dissociating into Na (3s, 3p) + Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s, 4f) have been investigated. The molecular calculations are performed using an ab initio approach based on nonempirical pseudopotential, parametrized l-dependent polarization potentials and full configuration interaction calculations through the CIPCI quantum chemistry package. The derived spectroscopic constants (Re, De, Te, ωe, ωexe, and Be) of the ground state and lower excited states are compared with the available theoretical and experimental works. Moreover, accurate permanent and transition dipole moment have been determined as a function of the internuclear distance. The adiabatic permanent dipole moment for the first nine (1)Σ(+) electronic states have shown both ionic characters associated with electron transfer related to Cs(+)Na(-) and Cs(-)Na(+) arrangements. By a simple rotation, the diabatic permanent dipole moment is determined and has revealed a linear behavior, particularly at intermediate and large distances. Many peaks around the avoided crossing locations have been observed for the transition dipole moment between neighbor electronic states.

  6. Analytical energy gradients for second-order multireference perturbation theory using density fitting.

    PubMed

    Győrffy, Werner; Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim

    2013-03-14

    We present algorithms for computing analytical energy gradients for multi-configuration self-consistent field methods and partially internally contracted complete active space second-order perturbation theory (CASPT2) using density fitting (DF). Our implementation is applicable to both single-state and multi-state CASPT2 analytical gradients. The accuracy of the new methods is demonstrated for structures and excitation energies of valence and Rydberg states of pyrrole, as well as for structures and adiabatic singlet-triplet energy splittings for the hydro-, the O,O(')-formato-, and the N,N(')-diiminato-copper-dioxygen complexes. It is shown that the effects of density fitting on optimized structures and relative energies are negligible. For cases in which the total cost is dominated by the integral evaluations and transformations, the DF-CASPT2 gradient calculations are found to be faster than the corresponding conventional calculations by typically a factor of three to five using triple-ζ basis sets, and by about a factor of ten using quadruple-ζ basis sets.

  7. Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.

    PubMed

    Tkatchenko, Alexandre; Ambrosetti, Alberto; DiStasio, Robert A

    2013-02-21

    Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the adiabatic connection fluctuation-dissipation (ACFD) theorem, an exact expression for the electronic exchange-correlation energy, we demonstrate that the pairwise interatomic dispersion energy for an arbitrary collection of isotropic polarizable dipoles emerges from the second-order expansion of the ACFD formula upon invoking the random-phase approximation (RPA) or the full-potential approximation. Moreover, for a system of quantum harmonic oscillators coupled through a dipole-dipole potential, we prove the equivalence between the full interaction energy obtained from the Hamiltonian diagonalization and the ACFD-RPA correlation energy. This property makes the Hamiltonian diagonalization an efficient method for the calculation of the many-body dispersion energy. In addition, we show that the switching function used to damp the dispersion interaction at short distances arises from a short-range screened Coulomb potential, whose role is to account for the spatial spread of the individual atomic dipole moments. By using the ACFD formula, we gain a deeper understanding of the approximations made in the interatomic pairwise approaches, providing a powerful formalism for further development of accurate and efficient methods for the calculation of the dispersion energy.

  8. Bond Energies in Models of the Schrock Metathesis Catalyst

    SciTech Connect

    Vasiliu, Monica; Li, Shenggang; Arduengo, Anthony J.; Dixon, David A.

    2011-06-23

    Heats of formation, adiabatic and diabatic bond dissociation energies (BDEs) of the model Schrock-type metal complexes M(NH)(CRR)(OH)₂ (M = Cr, Mo, W; CRR = CH₂, CHF, CF₂) and MO₂(OH)₂ compounds, and Brønsted acidities and fluoride affinities for the M(NH)(CH₂)(OH) ₂ transition metal complexes are predicted using high level CCSD(T) calculations. The metallacycle intermediates formed by reaction of C₂H4 with M(NH)-(CH₂)(OH)2 and MO₂(OH)₂ are investigated at the same level of theory. Additional corrections were added to the complete basis set limit to obtain near chemical accuracy ((1 kcal/mol). A comparison between adiabatic and diabatic BDEs is made and provides an explanation of trends in the BDEs. Electronegative groups bonded on the carbenic carbon lead to less stable Schrock-type complexes as the adiabatic BDEs ofMdCF₂ andMdCHF bonds are much lower than theMdCH₂ bonds. The Cr compounds have smaller BDEs than theWorMo complexes and should be less stable. Different M(NH)(OH)₂(C₃H₆) and MO(OH)₂(OC₂H4) metallacycle intermediates are investigated, and the lowest-energy metallacycles have a square pyramidal geometry. The results show that consideration of the singlet_triplet splitting in the carbene in the initial catalyst as well as in the metal product formed by the retro [2+2] cycloaddition is a critical component in the design of an effective olefin metathesis catalyst in terms of the parent catalyst and the groups being transferred.

  9. Wireless adiabatic power transfer

    SciTech Connect

    Rangelov, A.A.; Suchowski, H.; Silberberg, Y.; Vitanov, N.V.

    2011-03-15

    Research Highlights: > Efficient and robust mid-range wireless energy transfer between two coils. > The adiabatic energy transfer is analogous to adiabatic passage in quantum optics. > Wireless energy transfer is insensitive to any resonant constraints. > Wireless energy transfer is insensitive to noise in the neighborhood of the coils. - Abstract: We propose a technique for efficient mid-range wireless power transfer between two coils, by adapting the process of adiabatic passage for a coherently driven two-state quantum system to the realm of wireless energy transfer. The proposed technique is shown to be robust to noise, resonant constraints, and other interferences that exist in the neighborhood of the coils.

  10. Classical model for electronically non-adiabatic collision processes resonance effects in electronic-vibrational energy transfer

    SciTech Connect

    Orel, Ann E.; Ali, Dominic P.; Miller, William H.

    1981-02-01

    In this paper, a classical model for electronically non-adiabatic collision processes is applied to E → V energy transfer in a collinear system, A + BC (v = 1) → A* + BC (v = 0), resembling Br-H2. Finally, the model, which treats electronic as well as translational, rotational, and vibrational degrees of freedom by classical mechanics, describes the resonance features in this process reasonably well.

  11. Exponential vanishing of the ground-state gap of the quantum random energy model via adiabatic quantum computing

    SciTech Connect

    Adame, J.; Warzel, S.

    2015-11-15

    In this note, we use ideas of Farhi et al. [Int. J. Quantum. Inf. 6, 503 (2008) and Quantum Inf. Comput. 11, 840 (2011)] who link a lower bound on the run time of their quantum adiabatic search algorithm to an upper bound on the energy gap above the ground-state of the generators of this algorithm. We apply these ideas to the quantum random energy model (QREM). Our main result is a simple proof of the conjectured exponential vanishing of the energy gap of the QREM.

  12. Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

    NASA Astrophysics Data System (ADS)

    Haruyama, Jun; Suzuki, Takahiro; Hu, Chunping; Watanabe, Kazuyuki

    2012-01-01

    We present a simple and computationally efficient method to calculate excited-state nuclear forces on adiabatic potential-energy surfaces (APES) from linear-response time-dependent density-functional theory within a real-space framework. The Casida ansatz, which has been validated for computing first-order nonadiabatic couplings in previous studies, was applied to the calculation of the excited-state forces. Our method is validated by the consistency of results in the lower excited states, which reproduce well those obtained by the numerical derivative of each APES. We emphasize the usefulness of this technique by demonstrating the excited-state molecular-dynamics simulation.

  13. Non-Adiabatic Mechanism for Photosynthetic Energy Transfer and All-Optical Determination of Concentration using Femtosecond Lasers

    NASA Astrophysics Data System (ADS)

    Tiwari, Vivek

    2015-05-01

    Understanding the fundamental physics of light-harvesting in both, natural and artificial systems is key for the development of efficient light-harvesting technologies. My thesis addresses the following topics, i.) the mechanism underlying the remarkably efficient electronic energy transfer in natural light harvesting antennas, ii.) a femtosecond time-resolved photonumeric technique to quantitatively characterize transient chemical species. This talk will concentrate on the first project, while briefly touching the key ideas of the second project. Light harvesting antennas use a set of closely spaced pigment molecules held in a controlled relative geometry by a protein. It is shown that in certain antenna proteins the excited state electronic energy gaps between the pigments are resonant with a quantum of pigment vibrational energy. With such a vibrational-electronic resonance, anti-correlated motions between the pigments lead to a strong coupling between the electronic and nuclear motions, that is, breakdown of the Born-Oppenheimer approximation, over a wide range of pigment vibrational motions. It is shown that the 2D spectroscopic signatures of the resulting unavoidable nested non-adiabatic energy funnel on the excited states of photosynthetic antennas are consistent with all the reported 2D signatures of long-lived coherent oscillations, including the ones that are not explained by prior models of excited state electronic energy transfer. Extensions that account for both resonant and near-resonant pigment vibrations suggest that photosynthetic energy transfer presents a novel design in which electronic energy transfer proceeds non-adiabatically through clusters of vibrations with frequencies distributed around electronic energy gaps. I will also briefly talk about our experiments demonstrating quantitative time-resolved measurement of absolute number of excited state molecules. Based on these measurements, an all-optical technique that simultaneously determines

  14. Ab - initio non-adiabatic couplings among three lowest singlet states of H3 +: Construction of multisheeted diabatic potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Mukherjee, Bijit; Mukherjee, Saikat; Adhikari, Satrajit

    2016-10-01

    We calculate the adiabatic potential energy surfaces and non-adiabatic interactions among the three lowest singlet states (11 A', 21 A' and 31 A') of H3 + in hyperspherical coordinates for a fixed hyperradius, ρ = 9 bohr as functions of hyperangles, θ (0 < θ < 90°) and ϕ (0 < ϕ < 360°). All ab initio calculations are performed using MRCI level of methodology implemented in quantum chemistry package, MOLPRO. The ground (11 A') and the first excited (21 A') states exhibit several conical intersections as functions of ϕ for θ > 70°. Subsequently, we carry out adiabatic to diabatic transformation (ADT) to obtain ADT angles for constructing single-valued, continuous, smooth and symmetric 3 × 3 diabatic potential energy matrix to perform accurate scattering calculations.

  15. Adiabatic gate teleportation.

    PubMed

    Bacon, Dave; Flammia, Steven T

    2009-09-18

    The difficulty in producing precisely timed and controlled quantum gates is a significant source of error in many physical implementations of quantum computers. Here we introduce a simple universal primitive, adiabatic gate teleportation, which is robust to timing errors and many control errors and maintains a constant energy gap throughout the computation above a degenerate ground state space. This construction allows for geometric robustness based upon the control of two independent qubit interactions. Further, our piecewise adiabatic evolution easily relates to the quantum circuit model, enabling the use of standard methods from fault-tolerance theory for establishing thresholds.

  16. Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

    NASA Astrophysics Data System (ADS)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2016-05-01

    Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms

  17. Numerical Investigation of the effect of adiabatic section location on thermal performance of a heat pipe network with the application in thermal energy storage systems

    NASA Astrophysics Data System (ADS)

    Mahdavi, Mahboobe; Tiari, Saeed; Qiu, Songgang

    2015-11-01

    Latent heat thermal energy storage systems benefits from high energy density and isothermal storing process. However, the low thermal conductivity of the phase change material leads to prolong the melting or solidification time. Using a passive device such as heat pipes is required to enhance the heat transfer and to improve the efficiency of the system. In the present work, the performance of a heat pipe network specifically designed for a thermal energy storage system is studied numerically. The network includes a primary heat pipe, which transfers heat received from solar receiver to the heat engine. The excess heat is simultaneously delivered to charge the phase change material via secondary heat pipes. The primary heat pipe composed of a disk shape evaporator, an adiabatic section and a disk shape condenser. The adiabatic section can be either located at the center or positioned outward to the surrounding of the container. Here, the effect of adiabatic section position on thermal performance of the system is investigated. It was concluded that displacing the adiabatic section outwards dramatically increases the average temperatures of the condensers and reduces the thermal resistance of heat pipes.

  18. Efficient near-field wireless energy transfer using adiabatic system variations

    DOEpatents

    Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.; Soljacic, Marin

    2013-01-29

    Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.

  19. Efficient near-field wireless energy transfer using adiabatic system variations

    DOEpatents

    Hamam, Rafif E; Karalis, Aristeidis; Joannopoulos, John D; Soljacic, Marin

    2014-09-16

    Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.

  20. The /A 1 Sigma +/ - /X 1 Sigma +/ system of the isotopic lithium hydrides - The molecular constants, potential energy curves, and their adiabatic corrections

    NASA Technical Reports Server (NTRS)

    Vidal, C. R.; Stwalley, W. C.

    1982-01-01

    The molecular constants and their adiabatic corrections have been determined for the (A 1 Sigma +) - (X 1 Sigma +) system of the isotopic lithium hydrides: (Li-6)H, (Li-7)H, (Li-6)D, and (Li-7)D. Using a fully quantum mechanical variational method, the potential energy curves (IPA potentials) are determined. Extending the variational method, we have obtained for the first time adiabatic corrections of potential energy curves from isotopic spectroscopic data. A significant difference between the potential energy curves of the lithium hydrides and the lithium deuterides has been observed. When Li-6 was replaced by Li-7, a significant difference was only observed for the (A 1 Sigma +) state, but not for the (X 1 Sigma +) state.

  1. Calculation of reaction energies and adiabatic temperatures for waste tank reactions

    SciTech Connect

    Burger, L.L.

    1995-10-01

    Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N{sub 2}O in place of N{sub 2} are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly.

  2. Calculation of reaction energies and adiabatic temperatures for waste tank reactions

    SciTech Connect

    Burger, L.L.

    1993-03-01

    Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in underground Hanford waste tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. Several may be in concentrations and quantities great enough to be considered a hazard in that they could undergo rapid and energetic chemical reactions with nitrate and nitrite salts that are present. The tanks also contain many inorganic compounds inert to oxidation. In this report the computed energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature, and the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature that may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated.

  3. Topology of the Adiabatic Potential Energy Surfaces for theResonance States of the Water Anion

    SciTech Connect

    Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William

    2005-04-15

    The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located.

  4. The scalar singlet-triplet dark matter model

    SciTech Connect

    Fischer, O.; Van der Bij, J.J. E-mail: vdbij@physik.uni-freiburg.de

    2014-01-01

    We consider a model for cold dark matter, which combines a real scalar singlet and a real scalar SU(2){sub L} triplet field, both of which are residing in the odd representation of a global Z{sub 2} symmetry. The parameter space of the model is constrained by the inferred dark matter abundance from the WMAP and Planck data, the most recent results from the direct dark matter search experiment LUX, the Z boson decay width from LEP-I and perturbativity of the coupling parameters. The phenomenology of the remaining parameter space is studied. We find that the model allows for DM masses near the electroweak scale and a variety of decay scenarios.

  5. Experimental Energy Levels and Partition Function of the 12C2 Molecule

    NASA Astrophysics Data System (ADS)

    Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-06-01

    The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm-1. This well-determined energy difference should facilitate observations of singlet-triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin-orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.

  6. Semiconductor adiabatic qubits

    DOEpatents

    Carroll, Malcolm S.; Witzel, Wayne; Jacobson, Noah Tobias; Ganti, Anand; Landahl, Andrew J.; Lilly, Michael; Nguyen, Khoi Thi; Bishop, Nathaniel; Carr, Stephen M.; Bussmann, Ezra; Nielsen, Erik; Levy, James Ewers; Blume-Kohout, Robin J.; Rahman, Rajib

    2016-12-27

    A quantum computing device that includes a plurality of semiconductor adiabatic qubits is described herein. The qubits are programmed with local biases and coupling terms between qubits that represent a problem of interest. The qubits are initialized by way of a tuneable parameter, a local tunnel coupling within each qubit, such that the qubits remain in a ground energy state, and that initial state is represented by the qubits being in a superposition of |0> and |1> states. The parameter is altered over time adiabatically or such that relaxation mechanisms maintain a large fraction of ground state occupation through decreasing the tunnel coupling barrier within each qubit with the appropriate schedule. The final state when tunnel coupling is effectively zero represents the solution state to the problem represented in the |0> and |1> basis, which can be accurately read at each qubit location.

  7. Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

    SciTech Connect

    White, Alexander James; Tretiak, Sergei; Mozyrsky, Dima V.

    2016-04-25

    Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Heller's thawed Gaussian wave-packet dynamics that includes coupling between potential energy surfaces. By studying several standard test problems we demonstrate that the accuracy of the method can be systematically improved while maintaining high efficiency. The method is suitable for investigating the role of quantum coherence in the non-adiabatic dynamics of many-atom molecules.

  8. Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

    DOE PAGES

    White, Alexander James; Tretiak, Sergei; Mozyrsky, Dima V.

    2016-04-25

    Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Heller's thawed Gaussian wave-packet dynamics that includes coupling between potential energy surfaces. By studying several standard test problems we demonstrate that the accuracy of the method can be systematically improved while maintaining high efficiency. The method is suitablemore » for investigating the role of quantum coherence in the non-adiabatic dynamics of many-atom molecules.« less

  9. Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system.

    PubMed

    Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

    2016-03-05

    A high-level ab initio calculation on the ZnH(+) cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI+Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn(+)((2)Sg)+H((2)Sg), Zn((1)Sg)+H(+)((1)Sg), and Zn(+)((2)Pu)+H((2)Sg), respectively (The Λ-S state is labeled as (2S+1)Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH(+) cation split into 12 Ω states (Ω=Λ+Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0(+) state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0(+)-X0(+), (3)0(+)-X0(+), (2)1-X0(+) and (3)1-X0(+) have been reported.

  10. Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH+ system

    NASA Astrophysics Data System (ADS)

    Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

    2016-03-01

    A high-level ab initio calculation on the ZnH+ cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI + Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn+(2Sg) + H(2Sg), Zn(1Sg) + H+(1Sg), and Zn+(2Pu) + H(2Sg), respectively (The Λ-S state is labeled as 2S + 1Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH+ cation split into 12 Ω states (Ω = Λ + Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0+ state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0+-X0+, (3)0+-X0+, (2)1-X0+ and (3)1-X0+ have been reported.

  11. The IMOMO and IMONM methods for excited states. A study of the adiabatic S 0 → T 1,2 excitation energies of cyclic alkenes and enones

    NASA Astrophysics Data System (ADS)

    Froese, Robert D. J.; Morokuma, Keiji

    1996-12-01

    The recently proposed integrated MO + MO (IMOMO) and MO + MM (IMOMM) methods have been applied to excited states of large molecules, i.e., the adiabatic triplet excitation energies of cyclic alkenes and enones. The IMOMO methods with G2MS as High level and HF or MP2 as Low level agree well with pure MO benchmarks and experiments. The substituent shifts have been discussed in the IMOMO analysis. The geometries of a testosterone derivative with more than 50 atoms were optimized for the lower triplet excited states with the IMOMM(HF:MM3) method and their energies were calculated using IMOMO and IMOMM methods.

  12. Optimizing Adiabaticity in NMR

    NASA Astrophysics Data System (ADS)

    Vandermause, Jonathan; Ramanathan, Chandrasekhar

    We demonstrate the utility of Berry's superadiabatic formalism for numerically finding control sequences that implement quasi-adiabatic unitary transformations. Using an iterative interaction picture, we design a shortcut to adiabaticity that reduces the time required to perform an adiabatic inversion pulse in liquid state NMR. We also show that it is possible to extend our scheme to two or more qubits to find adiabatic quantum transformations that are allowed by the control algebra, and demonstrate a two-qubit entangling operation in liquid state NMR. We examine the pulse lengths at which the fidelity of these adiabatic transitions break down and compare with the quantum speed limit.

  13. The adiabatic energy change of plasma electrons and the frame dependence of the cross-shock potential at collisionless magnetosonic shock waves

    NASA Technical Reports Server (NTRS)

    Goodrich, C. C.; Scudder, J. D.

    1984-01-01

    The adiabatic energy gain of electrons in the stationary electric and magnetic field structure of collisionless shock waves was examined analytically in reference to conditions of the earth's bow shock. The study was performed to characterize the behavior of electrons interacting with the cross-shock potential. A normal incidence frame (NIF) was adopted in order to calculate the reversible energy change across a time stationary shock, and comparisons were made with predictions made by the de Hoffman-Teller (HT) model (1950). The electron energy gain, about 20-50 eV, is demonstrated to be consistent with a 200-500 eV potential jump in the bow shock quasi-perpendicular geometry. The electrons lose energy working against the solar wind motional electric field. The reversible energy process is close to that modeled by HT, which predicts that the motional electric field vanishes and the electron energy gain from the electric potential is equated to the ion energy loss to the potential.

  14. Optically tunable spin-exchange energy at donor:acceptor interfaces in organic solar cells

    SciTech Connect

    Li, Mingxing; Wang, Hongfeng; He, Lei; Zang, Huidong; Xu, Hengxing; Hu, Bin

    2014-07-14

    Spin-exchange energy is a critical parameter in controlling spin-dependent optic, electronic, and magnetic properties in organic materials. This article reports optically tunable spin-exchange energy by studying the line-shape characteristics in magnetic field effect of photocurrent developed from intermolecular charge-transfer states based on donor:acceptor (P3HT:PCBM) system. Specifically, we divide magnetic field effect of photocurrent into hyperfine (at low field < 10 mT) and spin-exchange (at high field > 10 mT) regimes. We observe that increasing photoexcitation intensity can lead to a significant line-shape narrowing in magnetic field effect of photocurrent occurring at the spin-exchange regime. We analyze that the line-shape characteristics is essentially determined by the changing rate of magnetic field-dependent singlet/triplet ratio when a magnetic field perturbs the singlet-triplet transition through spin mixing. Based on our analysis, the line-shape narrowing results indicate that the spin-exchange energy at D:A interfaces can be optically changed by changing photoexcitation intensity through the interactions between intermolecular charge-transfer states. Therefore, our experimental results demonstrate an optical approach to change the spin-exchange energy through the interactions between intermolecular charge-transfer states at donor:acceptor interface in organic materials.

  15. KANTBP 3.0: New version of a program for computing energy levels, reflection and transmission matrices, and corresponding wave functions in the coupled-channel adiabatic approach

    NASA Astrophysics Data System (ADS)

    Gusev, A. A.; Chuluunbaatar, O.; Vinitsky, S. I.; Abrashkevich, A. G.

    2014-12-01

    A FORTRAN program for calculating energy values, reflection and transmission matrices, and corresponding wave functions in a coupled-channel approximation of the adiabatic approach is presented. In this approach, a multidimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with the homogeneous boundary conditions of the third type at the left- and right-boundary points for continuous spectrum problem. The resulting system of these equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reflection and transmission matrices and corresponding wave functions for the two-dimensional problem with different barrier potentials.

  16. Spectroscopic evidence for the coexistence of tetragonal and trigonal minima within the exited state adiabatic potential energy surfaces of hexachlorotellurate and -selenate complexes

    NASA Astrophysics Data System (ADS)

    Cremers, C.; Degen, J.

    1998-11-01

    Coexistence of Jahn-Teller minima resulting from the coupling to different accepting modes within the adiabatic potential energy surface (APES) is not possible within the framework of linear vibronic coupling theory. For the lowest exited triplet state 3T1u of inorganic complexes with s2 electronic ground-state configuration, such a coexistence, due to quadratic coupling effects, is discussed. As a direct experimental evidence two vibronic progressions with different accepting modes in the emission spectra resulting from a single electronic state are observed in the emission spectra of the title compounds. The observation of vibronic finestructure in the emission spectra of [TeCl6]2- is reported for the first time.

  17. Adiabatic heating in impulsive solar flares

    NASA Technical Reports Server (NTRS)

    Maetzler, C.; Bai, T.; Crannell, C. J.; Frost, K. J.

    1977-01-01

    The dynamic X-ray spectra of two simple, impulsive solar flares are examined together with H alpha, microwave and meter wave radio observations. X-ray spectra of both events were characteristic of thermal bremsstrahlung from single temperature plasmas. The symmetry between rise and fall was found to hold for the temperature and emission measure. The relationship between temperature and emission measure was that of an adiabatic compression followed by adiabatic expansion; the adiabatic index of 5/3 indicated that the electron distribution remained isotropic. Observations in H alpha provided further evidence for compressive energy transfer.

  18. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz.

    PubMed

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco; Sorella, Sandro; Casula, Michele

    2015-06-07

    We study the ionization energy, electron affinity, and the π → π(∗) ((1)La) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the (1)La excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral (1)La excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  19. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz

    SciTech Connect

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco Casula, Michele; Sorella, Sandro

    2015-06-07

    We study the ionization energy, electron affinity, and the π → π{sup ∗} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  20. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

    NASA Astrophysics Data System (ADS)

    Holka, Filip; Szalay, Péter G.; Fremont, Julien; Rey, Michael; Peterson, Kirk A.; Tyuterev, Vladimir G.

    2011-03-01

    High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm-1 for LiH and ˜3 cm-1 for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ˜1 cm-1. These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH.

  1. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues.

    PubMed

    Holka, Filip; Szalay, Péter G; Fremont, Julien; Rey, Michael; Peterson, Kirk A; Tyuterev, Vladimir G

    2011-03-07

    High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm(-1) for LiH and ∼3 cm(-1) for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ∼1 cm(-1). These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH.

  2. Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates.

    PubMed

    Li, Quan-Song; Zhang, Feng; Fang, Wei-Hai; Yu, Jian-Guo

    2006-02-07

    In the present work, the wavelength-dependent mechanistic photochemistry of glyoxal in the gas phase has been explored by ab initio calculations of potential-energy surfaces, surface crossing points, and adiabatic and nonadiabatic rates. The CHOCHO molecules in S1 by photoexcitation at 393-440 nm mainly decay to the ground state via internal conversion, which is followed by molecular eliminations to form CO, H2CO,H2, and HCOH. Upon photodissociation of CHOCHO at 350-390 nm, intersystem crossing to T1 followed by the C-C bond cleavage is the dominant process in this wavelength range, which is responsible for the formation of the CHO radicals. The C-C and C-H bond cleavages along the S1 pathway are energetically accessible upon photodissociation of CHOCHO at 290-310 nm, which can compete with the S1-->T1 intersystem crossing process. The present study predicts that the C-H bond cleavage on the S1 surface is probably a new photolysis pathway at high excitation energy, which has not been observed experimentally. In addition, the trans-cis isomerization is predicted to occur more easily in the ground state than in the excited states.

  3. The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.

    PubMed

    Bozkaya, Uğur; Turney, Justin M; Yamaguchi, Yukio; Schaefer, Henry F

    2012-04-28

    The lowest-lying electronic singlet and triplet potential energy surfaces (PES) for the HNO-NOH system have been investigated employing high level ab initio quantum chemical methods. The reaction energies and barriers have been predicted for two isomerization and four dissociation reactions. Total energies are extrapolated to the complete basis set limit applying focal point analyses. Anharmonic zero-point vibrational energies, diagonal Born-Oppenheimer corrections, relativistic effects, and core correlation corrections are also taken into account. On the singlet PES, the (1)HNO → (1)NOH endothermicity including all corrections is predicted to be 42.23 ± 0.2 kcal mol(-1). For the barrierless decomposition of (1)HNO to H + NO, the dissociation energy is estimated to be 47.48 ± 0.2 kcal mol(-1). For (1)NOH → H + NO, the reaction endothermicity and barrier are 5.25 ± 0.2 and 7.88 ± 0.2 kcal mol(-1). On the triplet PES the reaction energy and barrier including all corrections are predicted to be 7.73 ± 0.2 and 39.31 ± 0.2 kcal mol(-1) for the isomerization reaction (3)HNO → (3)NOH. For the triplet dissociation reaction (to H + NO) the corresponding results are 29.03 ± 0.2 and 32.41 ± 0.2 kcal mol(-1). Analogous results are 21.30 ± 0.2 and 33.67 ± 0.2 kcal mol(-1) for the dissociation reaction of (3)NOH (to H + NO). Unimolecular rate constants for the isomerization and dissociation reactions were obtained utilizing kinetic modeling methods. The tunneling and kinetic isotope effects are also investigated for these reactions. The adiabatic singlet-triplet energy splittings are predicted to be 18.45 ± 0.2 and 16.05 ± 0.2 kcal mol(-1) for HNO and NOH, respectively. Kinetic analyses based on solution of simultaneous first-order ordinary-differential rate equations demonstrate that the singlet NOH molecule will be difficult to prepare at room temperature, while the triplet NOH molecule is viable with respect to isomerization and dissociation reactions up to

  4. Adiabatic Hyperspherical Analysis of Realistic Nuclear Potentials

    NASA Astrophysics Data System (ADS)

    Daily, K. M.; Kievsky, Alejandro; Greene, Chris H.

    2015-12-01

    Using the hyperspherical adiabatic method with the realistic nuclear potentials Argonne V14, Argonne V18, and Argonne V18 with the Urbana IX three-body potential, we calculate the adiabatic potentials and the triton bound state energies. We find that a discrete variable representation with the slow variable discretization method along the hyperradial degree of freedom results in energies consistent with the literature. However, using a Laguerre basis results in missing energy, even when extrapolated to an infinite number of basis functions and channels. We do not include the isospin T = 3/2 contribution in our analysis.

  5. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    DOE PAGES

    Regnier, D.; Dubray, N.; Schunck, N.; ...

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  6. Parallelizable adiabatic gate teleportation

    NASA Astrophysics Data System (ADS)

    Nakago, Kosuke; Hajdušek, Michal; Nakayama, Shojun; Murao, Mio

    2015-12-01

    To investigate how a temporally ordered gate sequence can be parallelized in adiabatic implementations of quantum computation, we modify adiabatic gate teleportation, a model of quantum computation proposed by Bacon and Flammia [Phys. Rev. Lett. 103, 120504 (2009), 10.1103/PhysRevLett.103.120504], to a form deterministically simulating parallelized gate teleportation, which is achievable only by postselection. We introduce a twisted Heisenberg-type interaction Hamiltonian, a Heisenberg-type spin interaction where the coordinates of the second qubit are twisted according to a unitary gate. We develop parallelizable adiabatic gate teleportation (PAGT) where a sequence of unitary gates is performed in a single step of the adiabatic process. In PAGT, numeric calculations suggest the necessary time for the adiabatic evolution implementing a sequence of L unitary gates increases at most as O (L5) . However, we show that it has the interesting property that it can map the temporal order of gates to the spatial order of interactions specified by the final Hamiltonian. Using this property, we present a controlled-PAGT scheme to manipulate the order of gates by a control qubit. In the controlled-PAGT scheme, two differently ordered sequential unitary gates F G and G F are coherently performed depending on the state of a control qubit by simultaneously applying the twisted Heisenberg-type interaction Hamiltonians implementing unitary gates F and G . We investigate why the twisted Heisenberg-type interaction Hamiltonian allows PAGT. We show that the twisted Heisenberg-type interaction Hamiltonian has an ability to perform a transposed unitary gate by just modifying the space ordering of the final Hamiltonian implementing a unitary gate in adiabatic gate teleportation. The dynamics generated by the time-reversed Hamiltonian represented by the transposed unitary gate enables deterministic simulation of a postselected event of parallelized gate teleportation in adiabatic

  7. Quantum adiabatic machine learning

    NASA Astrophysics Data System (ADS)

    Pudenz, Kristen L.; Lidar, Daniel A.

    2013-05-01

    We develop an approach to machine learning and anomaly detection via quantum adiabatic evolution. This approach consists of two quantum phases, with some amount of classical preprocessing to set up the quantum problems. In the training phase we identify an optimal set of weak classifiers, to form a single strong classifier. In the testing phase we adiabatically evolve one or more strong classifiers on a superposition of inputs in order to find certain anomalous elements in the classification space. Both the training and testing phases are executed via quantum adiabatic evolution. All quantum processing is strictly limited to two-qubit interactions so as to ensure physical feasibility. We apply and illustrate this approach in detail to the problem of software verification and validation, with a specific example of the learning phase applied to a problem of interest in flight control systems. Beyond this example, the algorithm can be used to attack a broad class of anomaly detection problems.

  8. Adiabatic capture and debunching

    SciTech Connect

    Ng, K.Y.; /Fermilab

    2012-03-01

    In the study of beam preparation for the g-2 experiment, adiabatic debunching and adiabatic capture are revisited. The voltage programs for these adiabbatic processes are derived and their properties discussed. Comparison is made with some other form of adiabatic capture program. The muon g-2 experiment at Fermilab calls for intense proton bunches for the creation of muons. A booster batch of 84 bunches is injected into the Recycler Ring, where it is debunched and captured into 4 intense bunches with the 2.5-MHz rf. The experiment requires short bunches with total width less than 100 ns. The transport line from the Recycler to the muon-production target has a low momentum aperture of {approx} {+-}22 MeV. Thus each of the 4 intense proton bunches required to have an emittance less than {approx} 3.46 eVs. The incoming booster bunches have total emittance {approx} 8.4 eVs, or each one with an emittance {approx} 0.1 eVs. However, there is always emittance increase when the 84 booster bunches are debunched. There will be even larger emittance increase during adiabatic capture into the buckets of the 2.5-MHz rf. In addition, the incoming booster bunches may have emittances larger than 0.1 eVs. In this article, we will concentrate on the analysis of the adiabatic capture process with the intention of preserving the beam emittance as much as possible. At this moment, beam preparation experiment is being performed at the Main Injector. Since the Main Injector and the Recycler Ring have roughly the same lattice properties, we are referring to adiabatic capture in the Main Injector instead in our discussions.

  9. Intramolecular triplet energy transfer in anthracene-based platinum acetylide oligomers.

    PubMed

    Li, Yongjun; Köse, Muhammet E; Schanze, Kirk S

    2013-08-01

    Platinum acetylide oligomers that contain an anthracene moiety have been synthesized and subjected to photophysical characterization. Spectroscopic measurement and DFT calculations reveal that both the singlet and triplet energy levels of the anthracene segment are lower than those of the platinum acetylide segment. Thus, the platinum acetylide segment acts as a sensitizer to populate the triplet state of the anthrancene segment via intramolecular triplet-triplet energy transfer. The objective of this work is to understand the mechanisms of energy-transfer dynamics in these systems. Fluorescence quenching and the dominant triplet absorption that arises from the anthracene segment in the transient absorption spectrum of Pt4An give clear evidence that energy transfer adopts an indirect mechanism, which begins with singlet-triplet energy transfer from the anthracene segment to the platinum acetylide segment followed by triplet-triplet energy transfer to the anthracene segment.

  10. Adiabatically implementing quantum gates

    SciTech Connect

    Sun, Jie; Lu, Songfeng Liu, Fang

    2014-06-14

    We show that, through the approach of quantum adiabatic evolution, all of the usual quantum gates can be implemented efficiently, yielding running time of order O(1). This may be considered as a useful alternative to the standard quantum computing approach, which involves quantum gates transforming quantum states during the computing process.

  11. Adiabatic and Non-adiabatic quenches in a Spin-1 Bose Einstein Condensate

    NASA Astrophysics Data System (ADS)

    Boguslawski, Matthew; Hebbe Madhusudhana, Bharath; Anquez, Martin; Robbins, Bryce; Barrios, Maryrose; Hoang, Thai; Chapman, Michael

    2016-05-01

    A quantum phase transition (QPT) is observed in a wide range of phenomena. We have studied the dynamics of a spin-1 ferromagnetic Bose-Einstein condensate for both adiabatic and non-adiabatic quenches through a QPT. At the quantum critical point (QCP), finite size effects lead to a non-zero gap, which makes an adiabatic quench possible through the QPT. We experimentally demonstrate such a quench, which is forbidden at the mean field level. For faster quenches through the QCP, the vanishing energy gap causes the reaction timescale of the system to diverge, preventing the system from adiabatically following the ground state. We measure the temporal evolution of the spin populations for different quench speeds and determine the exponents characterizing the scaling of the onset of excitations, which are in good agreement with the predictions of Kibble-Zurek mechanism.

  12. On adiabatic invariant in generalized Galileon theories

    SciTech Connect

    Ema, Yohei; Jinno, Ryusuke; Nakayama, Kazunori; Mukaida, Kyohei E-mail: jinno@hep-th.phys.s.u-tokyo.ac.jp E-mail: kazunori@hep-th.phys.s.u-tokyo.ac.jp

    2015-10-01

    We consider background dynamics of generalized Galileon theories in the context of inflation, where gravity and inflaton are non-minimally coupled to each other. In the inflaton oscillation regime, the Hubble parameter and energy density oscillate violently in many cases, in contrast to the Einstein gravity with minimally coupled inflaton. However, we find that there is an adiabatic invariant in the inflaton oscillation regime in any generalized Galileon theory. This adiabatic invariant is useful in estimating the expansion law of the universe and also the particle production rate due to the oscillation of the Hubble parameter.

  13. Blinking fluorescence of single donor-acceptor pairs: important role of "dark'' states in resonance energy transfer via singlet levels.

    PubMed

    Osad'ko, I S; Shchukina, A L

    2012-06-01

    The influence of triplet levels on Förster resonance energy transfer via singlet levels in donor-acceptor (D-A) pairs is studied. Four types of D-A pair are considered: (i) two-level donor and two-level acceptor, (ii) three-level donor and two-level acceptor, (iii) two-level donor and three-level acceptor, and (iv) three-level donor and three-level acceptor. If singlet-triplet transitions in a three-level acceptor molecule are ineffective, the energy transfer efficiency E=I_{A}/(I_{A}+I_{D}), where I_{D} and I_{A} are the average intensities of donor and acceptor fluorescence, can be described by the simple theoretical equation E(F)=FT_{D}/(1+FT_{D}). Here F is the rate of energy transfer, and T_{D} is the donor fluorescence lifetime. In accordance with the last equation, 100% of the donor electronic energy can be transferred to an acceptor molecule at FT_{D}≫1. However, if singlet-triplet transitions in a three-level acceptor molecule are effective, the energy transfer efficiency is described by another theoretical equation, E(F)=F[over ¯](F)T_{D}/[1+F[over ¯](F)T_{D}]. Here F[over ¯](F) is a function of F depending on singlet-triplet transitions in both donor and acceptor molecules. Expressions for the functions F[over ¯](F) are derived. In this case the energy transfer efficiency will be far from 100% even at FT_{D}≫1. The character of the intensity fluctuations of donor and acceptor fluorescence indicates which of the two equations for E(F) should be used to find the value of the rate F. Therefore, random time instants of photon emission in both donor and acceptor fluorescence are calculated by the Monte Carlo method for all four types of D-A pair. Theoretical expressions for start-stop correlators (waiting time distributions) in donor and acceptor fluorescence are derived. The probabilities w_{N}^{D}(t) and w_{N}^{A}(t) of finding N photons of donor and acceptor fluorescence in the time interval t are calculated for various values of the energy

  14. A fast parallel code for calculating energies and oscillator strengths of many-electron atoms at neutron star magnetic field strengths in adiabatic approximation

    NASA Astrophysics Data System (ADS)

    Engel, D.; Klews, M.; Wunner, G.

    2009-02-01

    We have developed a new method for the fast computation of wavelengths and oscillator strengths for medium-Z atoms and ions, up to iron, at neutron star magnetic field strengths. The method is a parallelized Hartree-Fock approach in adiabatic approximation based on finite-element and B-spline techniques. It turns out that typically 15-20 finite elements are sufficient to calculate energies to within a relative accuracy of 10-5 in 4 or 5 iteration steps using B-splines of 6th order, with parallelization speed-ups of 20 on a 26-processor machine. Results have been obtained for the energies of the ground states and excited levels and for the transition strengths of astrophysically relevant atoms and ions in the range Z=2…26 in different ionization stages. Catalogue identifier: AECC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3845 No. of bytes in distributed program, including test data, etc.: 27 989 Distribution format: tar.gz Programming language: MPI/Fortran 95 and Python Computer: Cluster of 1-26 HP Compaq dc5750 Operating system: Fedora 7 Has the code been vectorised or parallelized?: Yes RAM: 1 GByte Classification: 2.1 External routines: MPI/GFortran, LAPACK, PyLab/Matplotlib Nature of problem: Calculations of synthetic spectra [1] of strongly magnetized neutron stars are bedevilled by the lack of data for atoms in intense magnetic fields. While the behaviour of hydrogen and helium has been investigated in detail (see, e.g., [2]), complete and reliable data for heavier elements, in particular iron, are still missing. Since neutron stars are formed by the collapse of the iron cores of massive stars, it may be assumed that their atmospheres contain an iron plasma. Our objective is to fill the gap

  15. An interacting adiabatic quantum motor

    NASA Astrophysics Data System (ADS)

    Viola Kusminskiy, Silvia; Bruch, Anton; von Oppen, Felix

    We consider the effect of electron-electron interactions on the performance of an adiabatic quantum motor based on a Thouless pump operating in reverse. We model such a device by electrons in a 1d wire coupled to a slowly moving periodic potential associated with the classical mechanical degree of freedom of the motor. This periodic degree of freedom is set into motion by a bias voltage applied to the 1d electron channel. We investigate the Thouless motor with interacting leads modeled as Luttinger liquids. We show that interactions enhance the energy gap opened by the periodic potential and thus the robustness of the Thouless motor against variations in the chemical potential. We show that the motor degree of freedom can be described as a mobile impurity in a Luttinger liquid obeying Langevin dynamics with renormalized coefficients due to interactions, for which we give explicit expressions.

  16. On Adiabatic Pair Creation

    NASA Astrophysics Data System (ADS)

    Pickl, Peter; Dürr, Detlef

    2008-08-01

    We give here a rigorous proof of the well known prediction of pair creation as it arises from the Dirac equation with an external time dependent potential. Pair creation happens with probability one if the potential changes adiabatically in time and becomes overcritical, which means that an eigenvalue curve (as a function of time) bridges the gap between the negative and positive spectral continuum. The potential can be thought of as being zero at large negative and large positive times. The rigorous treatment of this effect has been lacking since the pioneering work of Beck, Steinwedel and Süßmann [1] in 1963 and Gershtein and Zeldovich [8] in 1970.

  17. KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.

    2007-10-01

    A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic

  18. Adiabat-shaping in indirect drive inertial confinement fusion

    SciTech Connect

    Baker, K. L.; Robey, H. F.; Milovich, J. L.; Jones, O. S.; Smalyuk, V. A.; Casey, D. T.; MacPhee, A. G.; Pak, A.; Celliers, P. M.; Clark, D. S.; Landen, O. L.; Peterson, J. L.; Berzak-Hopkins, L. F.; Weber, C. R.; Haan, S. W.; Döppner, T. D.; Dixit, S.; Hamza, A. V.; Jancaitis, K. S.; Kroll, J. J.; and others

    2015-05-15

    Adiabat-shaping techniques were investigated in indirect drive inertial confinement fusion experiments on the National Ignition Facility as a means to improve implosion stability, while still maintaining a low adiabat in the fuel. Adiabat-shaping was accomplished in these indirect drive experiments by altering the ratio of the picket and trough energies in the laser pulse shape, thus driving a decaying first shock in the ablator. This decaying first shock is designed to place the ablation front on a high adiabat while keeping the fuel on a low adiabat. These experiments were conducted using the keyhole experimental platform for both three and four shock laser pulses. This platform enabled direct measurement of the shock velocities driven in the glow-discharge polymer capsule and in the liquid deuterium, the surrogate fuel for a DT ignition target. The measured shock velocities and radiation drive histories are compared to previous three and four shock laser pulses. This comparison indicates that in the case of adiabat shaping the ablation front initially drives a high shock velocity, and therefore, a high shock pressure and adiabat. The shock then decays as it travels through the ablator to pressures similar to the original low-adiabat pulses when it reaches the fuel. This approach takes advantage of initial high ablation velocity, which favors stability, and high-compression, which favors high stagnation pressures.

  19. Effects of EOS adiabat on hot spot dynamics

    NASA Astrophysics Data System (ADS)

    Cheng, Baolian; Kwan, Thomas; Wang, Yi-Ming; Batha, Steven

    2013-10-01

    Equation of state (EOS) and adiabat of the pusher play significant roles in the dynamics and formation of the hot spot of an ignition capsule. For given imploding energy, they uniquely determine the partition of internal energy, mass, and volume between the pusher and the hot spot. In this work, we apply the new scaling laws recently derived by Cheng et al. to the National Ignition Campaign (NIC) ignition capsules and study the impacts of EOS and adiabat of the pusher on the hot spot dynamics by using the EOS adiabat index as an adjustable model parameter. We compare our analysis with the NIC data, specifically, for shots N120321 and N120205, and with the numerical simulations of these shots. The predictions from our theoretical model are in good agreements with the NIC data when a hot adiabat was used for the pusher, and with code simulations when a cold adiabat was used for the pusher. Our analysis indicates that the actual adiabat of the pusher in NIC experiments may well be higher than the adiabat assumed in the simulations. This analysis provides a physical and systematic explanation to the ongoing disagreements between the NIC experimental results and the multi-dimensional numerical simulations. This work was performed under the auspices of the U.S. Department of Energy by the Los Alamos National Laboratory under contract number W-7405-ENG-36.

  20. KANTBP 2.0: New version of a program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

    2008-11-01

    A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the

  1. Quasiparticle energies, excitons, and optical spectra of few-layer black phosphorus

    NASA Astrophysics Data System (ADS)

    Tran, Vy; Fei, Ruixiang; Yang, Li

    2015-12-01

    We report first-principles GW-Bethe-Salpeter-equation (BSE) studies of excited-state properties of few-layer black phosphorus (BP) (phosphorene). With improved GW computational methods, we obtained converged quasiparticle band gaps and optical absorption spectra by the single-shot (G0W0) procedure. Moreover, we reveal fine structures of anisotropic excitons, including the series of one-dimensional like wave functions, spin singlet-triplet splitting, and electron-hole binding energy spectra by solving BSE. An effective-mass model is employed to describe these electron-hole pairs, shedding light on estimating the exciton binding energy of anisotropic two-dimensional semiconductors without expensive ab initio simulations. Finally, the anisotropic optical response of BP is explained by using optical selection rules based on the projected single-particle density of states at band edges.

  2. Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of product formation.

    PubMed

    Le, Hung M; Dinh, Thach S; Le, Hieu V

    2011-10-13

    The singlet-triplet transformation and molecular dissociation of ozone (O(3)) gas is investigated by performing quasi-classical molecular dynamics (MD) simulations on an ab initio potential energy surface (PES) with visible and near-infrared excitations. MP4(SDQ) level of theory with the 6-311g(2d,2p) basis set is executed for three different electronic spin states (singlet, triplet, and quintet). In order to simplify the potential energy function, an approximation is adopted by ignoring the spin-orbit coupling and allowing the molecule to switch favorably and instantaneously to the spin state that is more energetically stable (lowest in energy among the three spin states). This assumption has previously been utilized to study the SiO(2) system as reported by Agrawal et al. (J. Chem. Phys. 2006, 124 (13), 134306). The use of such assumption in this study probably makes the upper limits of computed rate coefficients the true rate coefficients. The global PES for ozone is constructed by fitting 5906 ab initio data points using a 60-neuron two-layer feed-forward neural network. The mean-absolute error and root-mean-squared error of this fit are 0.0446 eV (1.03 kcal/mol) and 0.0756 eV (1.74 kcal/mol), respectively, which reveal very good fitting accuracy. The parameter coefficients of the global PES are reported in this paper. In order to identify the spin state with high confidence, we propose the use of a pattern-recognition neural network, which is trained to predict the spin state of a given configuration (with a prediction accuracy being 95.6% on a set of testing data points). To enhance the prediction effectiveness, a buffer series of five points are validated to confirm the spin state during the MD process to gain better confidence. Quasi-classical MD simulations from 1.2 to 2.4 eV of total internal energy (including zero-point energy) result in rate coefficients of singlet-triplet transformation in the range of 0.027 ps(-1) to 1.21 ps(-1). Also, we find very

  3. Geometry of the Adiabatic Theorem

    ERIC Educational Resources Information Center

    Lobo, Augusto Cesar; Ribeiro, Rafael Antunes; Ribeiro, Clyffe de Assis; Dieguez, Pedro Ruas

    2012-01-01

    We present a simple and pedagogical derivation of the quantum adiabatic theorem for two-level systems (a single qubit) based on geometrical structures of quantum mechanics developed by Anandan and Aharonov, among others. We have chosen to use only the minimum geometric structure needed for the understanding of the adiabatic theorem for this case.…

  4. Adiabatic quantum optimization for associative memory recall

    DOE PAGES

    Seddiqi, Hadayat; Humble, Travis S.

    2014-12-22

    Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are storedmore » in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.« less

  5. Adiabatic quantum optimization for associative memory recall

    SciTech Connect

    Seddiqi, Hadayat; Humble, Travis S.

    2014-12-22

    Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are stored in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.

  6. The dynamic instability of adiabatic blast waves

    NASA Technical Reports Server (NTRS)

    Ryu, Dongsu; Vishniac, Ethan T.

    1991-01-01

    Adiabatic blastwaves, which have a total energy injected from the center E varies as t(sup q) and propagate through a preshock medium with a density rho(sub E) varies as r(sup -omega) are described by a family of similarity solutions. Previous work has shown that adiabatic blastwaves with increasing or constant postshock entropy behind the shock front are susceptible to an oscillatory instability, caused by the difference between the nature of the forces on the two sides of the dense shell behind the shock front. This instability sets in if the dense postshock layer is sufficiently thin. The stability of adiabatic blastwaves with a decreasing postshock entropy is considered. Such blastwaves, if they are decelerating, always have a region behind the shock front which is subject to convection. Some accelerating blastwaves also have such region, depending on the values of q, omega, and gamma where gamma is the adiabatic index. However, since the shock interface stabilizes dynamically induced perturbations, blastwaves become convectively unstable only if the convective zone is localized around the origin or a contact discontinuity far from the shock front. On the other hand, the contact discontinuity of accelerating blastwaves is subject to a strong Rayleigh-Taylor instability. The frequency spectra of the nonradial, normal modes of adiabatic blastwaves have been calculated. The results have been applied to the shocks propagating through supernovae envelopes. It is shown that the metal/He and He/H interfaces are strongly unstable against the Rayleigh-Taylor instability. This instability will induce mixing in supernovae envelopes. In addition the implications of this work for the evolution of planetary nebulae is discussed.

  7. Computer Code For Turbocompounded Adiabatic Diesel Engine

    NASA Technical Reports Server (NTRS)

    Assanis, D. N.; Heywood, J. B.

    1988-01-01

    Computer simulation developed to study advantages of increased exhaust enthalpy in adiabatic turbocompounded diesel engine. Subsytems of conceptual engine include compressor, reciprocator, turbocharger turbine, compounded turbine, ducting, and heat exchangers. Focus of simulation of total system is to define transfers of mass and energy, including release and transfer of heat and transfer of work in each subsystem, and relationship among subsystems. Written in FORTRAN IV.

  8. On the General Class of Models of Adiabatic Evolution

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Lu, Songfeng; Liu, Fang

    2016-10-01

    The general class of models of adiabatic evolution was proposed to speed up the usual adiabatic computation in the case of quantum search problem. It was shown [8] that, by temporarily increasing the ground state energy of a time-dependent Hamiltonian to a suitable quantity, the quantum computation can perform the calculation in time complexity O(1). But it is also known that if the overlap between the initial and final states of the system is zero, then the computation based on the generalized models of adiabatic evolution can break down completely. In this paper, we find another severe limitation for this class of adiabatic evolution-based algorithms, which should be taken into account in applications. That is, it is still possible that this kind of evolution designed to deal with the quantum search problem fails completely if the interpolating paths in the system Hamiltonian are chosen inappropriately, while the usual adiabatic evolutions can do the same job relatively effectively. This implies that it is not always recommendable to use nonlinear paths in adiabatic computation. On the contrary, the usual simple adiabatic evolution may be sufficient for effective use.

  9. Comment on ``Adiabatic theory for the bipolaron''

    NASA Astrophysics Data System (ADS)

    Smondyrev, M. A.; Devreese, J. T.

    1996-05-01

    Comments are given on the application of the Bogoliubov-Tyablikov approach to the bipolaron problem in a recent paper by Lakhno [Phys. Rev. B 51, 3512 (1995)]. This author believes that his model (1) is the translation-invariant adiabatic theory of bipolarons and (2) gives asymptotically exact solutions in the adiabatic limit while the other approaches are considered as either phenomenological or variational in nature. Numerical results by Lakhno are in contradiction with all other papers published on the subject because his model leads to much lower energies. Thus, the author concludes that bipolarons ``are more stable than was considered before.'' We prove that both the analytical and the numerical results presented by Lakhno are wrong.

  10. Fast forward to the classical adiabatic invariant

    NASA Astrophysics Data System (ADS)

    Jarzynski, Christopher; Deffner, Sebastian; Patra, Ayoti; Subaşı, Yiǧit

    2017-03-01

    We show how the classical action, an adiabatic invariant, can be preserved under nonadiabatic conditions. Specifically, for a time-dependent Hamiltonian H =p2/2 m +U (q ,t ) in one degree of freedom, and for an arbitrary choice of action I0, we construct a so-called fast-forward potential energy function VFF(q ,t ) that, when added to H , guides all trajectories with initial action I0 to end with the same value of action. We use this result to construct a local dynamical invariant J (q ,p ,t ) whose value remains constant along these trajectories. We illustrate our results with numerical simulations. Finally, we sketch how our classical results may be used to design approximate quantum shortcuts to adiabaticity.

  11. Adiabaticity and spectral splits in collective neutrino transformations

    SciTech Connect

    Raffelt, Georg G.; Smirnov, Alexei Yu.

    2007-12-15

    Neutrinos streaming off a supernova core transform collectively by neutrino-neutrino interactions, leading to 'spectral splits' where an energy E{sub split} divides the transformed spectrum sharply into parts of almost pure but different flavors. We present a detailed description of the spectral-split phenomenon which is conceptually and quantitatively understood in an adiabatic treatment of neutrino-neutrino effects. Central to this theory is a self-consistency condition in the form of two sum rules (integrals over the neutrino spectra that must equal certain conserved quantities). We provide explicit analytic and numerical solutions for various neutrino spectra. We introduce the concept of the adiabatic reference frame and elaborate on the relative adiabatic evolution. Violating adiabaticity leads to the spectral split being 'washed out'. The sharpness of the split appears to be represented by a surprisingly universal function.

  12. A connection between mix and adiabat in ICF capsules

    NASA Astrophysics Data System (ADS)

    Cheng, Baolian; Kwan, Thomas; Wang, Yi-Ming; Yi, Sunghuan (Austin); Batha, Steven

    2016-10-01

    We study the relationship between instability induced mix, preheat and the adiabat of the deuterium-tritium (DT) fuel in fusion capsule experiments. Our studies show that hydrodynamic instability not only directly affects the implosion, hot spot shape and mix, but also affects the thermodynamics of the capsule, such as, the adiabat of the DT fuel, and, in turn, affects the energy partition between the pusher shell (cold DT) and the hot spot. It was found that the adiabat of the DT fuel is sensitive to the amount of mix caused by Richtmyer-Meshkov (RM) and Rayleigh-Taylor (RT) instabilities at the material interfaces due to its exponential dependence on the fuel entropy. An upper limit of mix allowed maintaining a low adiabat of DT fuel is derived. Additionally we demonstrated that the use of a high adiabat for the DT fuel in theoretical analysis and with the aid of 1D code simulations could explain some aspects of the 3D effects and mix in the capsule experiments. Furthermore, from the observed neutron images and our physics model, we could infer the adiabat of the DT fuel in the capsule and determine the possible amount of mix in the hot spot (LA-UR-16-24880). This work was conducted under the auspices of the U.S. Department of Energy by the Los Alamos National Laboratory under Contract No. W-7405-ENG-36.

  13. Coherent singlet-triplet oscillations in a silicon-based double quantum dot.

    PubMed

    Maune, B M; Borselli, M G; Huang, B; Ladd, T D; Deelman, P W; Holabird, K S; Kiselev, A A; Alvarado-Rodriguez, I; Ross, R S; Schmitz, A E; Sokolich, M; Watson, C A; Gyure, M F; Hunter, A T

    2012-01-18

    Silicon is more than the dominant material in the conventional microelectronics industry: it also has potential as a host material for emerging quantum information technologies. Standard fabrication techniques already allow the isolation of single electron spins in silicon transistor-like devices. Although this is also possible in other materials, silicon-based systems have the advantage of interacting more weakly with nuclear spins. Reducing such interactions is important for the control of spin quantum bits because nuclear fluctuations limit quantum phase coherence, as seen in recent experiments in GaAs-based quantum dots. Advances in reducing nuclear decoherence effects by means of complex control still result in coherence times much shorter than those seen in experiments on large ensembles of impurity-bound electrons in bulk silicon crystals. Here we report coherent control of electron spins in two coupled quantum dots in an undoped Si/SiGe heterostructure and show that this system has a nuclei-induced dephasing time of 360 nanoseconds, which is an increase by nearly two orders of magnitude over similar measurements in GaAs-based quantum dots. The degree of phase coherence observed, combined with fast, gated electrical initialization, read-out and control, should motivate future development of silicon-based quantum information processors.

  14. Tristability arising from singlet-triplet and quartet spin states for dimeric Co(II)salen.

    PubMed

    Min, Kil Sik; Arthur, Jordan; Shum, William W; Bharathy, Muktha; zur Loye, Hans-Conrad; Miller, Joel S

    2009-06-01

    The magnetic behavior of N,N'-ethylenebis(salicylideniminato)cobalt(II) (Co(II)Salen, 1) has been reinvestigated and reveals spin-crossover behavior above 295 K. It has a singlet ground state and a triplet excited state at 30 K (21 cm(-1); 60 cal/mol) above the ground state, and at a higher temperature spin crossover to the quartet, a second excited state occurs.

  15. Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects

    SciTech Connect

    Saxe, Paul; Schaefer, III, Henry F.; Handy, Nicholas C.

    1981-04-01

    The electronic structure of CH2 has been addressed in this study using theoretical techniques which allow for the variational inclusion of large classes of excitions differing by more than two electrons from the Hartree-Fock description. Specifically, a natural orbital transformation has been used to define orbitals for a full configuration interaction (CI) within the valence electron space. In addition, these full valence CI's include 56 configurations for 1A1 methylene and 51 configurations for 3B1 CH2. Subsequently all single and double excitations with respect to all configurations in the full valence are included in the final variation treatments, which involved 57,684 configurations (1A1) and 84,536 configurations (3B1).

  16. Two-axis control of a singlet-triplet qubit with an integrated micromagnet.

    DOE PAGES

    Wu, Xian; Ward, D. R.; Prance, J. R.; ...

    2014-08-04

    The qubit is the fundamental building block of a quantum computer. We fabricate a qubit in a silicon double-quantum dot with an integrated micromagnet in which the qubit basis states are the singlet state and the spin-zero triplet state of two electrons. Because of the micromagnet, the magnetic field difference ΔB between the two sides of the double dot is large enough to enable the achievement of coherent rotation of the qubit’s Bloch vector around two different axes of the Bloch sphere. By measuring the decay of the quantum oscillations, the inhomogeneous spin coherence time T*2 is determined. By measuringmore » T*2 at many different values of the exchange coupling J and at two different values of ΔB, we provide evidence that the micromagnet does not limit decoherence, with the dominant limits on T*2 arising from charge noise and from coupling to nuclear spins.« less

  17. Two-axis control of a singlet-triplet qubit with an integrated micromagnet.

    SciTech Connect

    Wu, Xian; Ward, D. R.; Prance, J. R.; Kim, Dohun; Gamble, John King; Mohr, Robert; Shi, Zhan; Savage, D. E.; Lagally, M. G.; Friesen, Mark; Coppersmith, S. N.; Eriksson, M. A.

    2014-08-04

    The qubit is the fundamental building block of a quantum computer. We fabricate a qubit in a silicon double-quantum dot with an integrated micromagnet in which the qubit basis states are the singlet state and the spin-zero triplet state of two electrons. Because of the micromagnet, the magnetic field difference ΔB between the two sides of the double dot is large enough to enable the achievement of coherent rotation of the qubit’s Bloch vector around two different axes of the Bloch sphere. By measuring the decay of the quantum oscillations, the inhomogeneous spin coherence time T*2 is determined. By measuring T*2 at many different values of the exchange coupling J and at two different values of ΔB, we provide evidence that the micromagnet does not limit decoherence, with the dominant limits on T*2 arising from charge noise and from coupling to nuclear spins.

  18. An improved model electronic Hamiltonian for potential energy surfaces and spin−orbit couplings of low-lying d−d states of [Fe(bpy){sub 3}]{sup 2+}

    SciTech Connect

    Iuchi, Satoru Koga, Nobuaki

    2014-01-14

    With the aim of exploring excited state dynamics, a model electronic Hamiltonian for several low-lying d−d states of [Fe(bpy){sub 3}]{sup 2+} complex [S. Iuchi, J. Chem. Phys. 136, 064519 (2012)] is refined using density-functional theory calculations of singlet, triplet, and quintet states as benchmarks. Spin−orbit coupling elements are also evaluated within the framework of the model Hamiltonian. The accuracy of the developed model Hamiltonian is determined by examining potential energies and spin−orbit couplings at surface crossing regions between different spin states. Insights into the potential energy surfaces around surface crossing regions are also provided through molecular dynamics simulations. The results demonstrate that the constructed model Hamiltonian can be used for studies on the d−d excited state dynamics of [Fe(bpy){sub 3}]{sup 2+}.

  19. Potential energy surface of cyclooctatetraene

    NASA Astrophysics Data System (ADS)

    Andrés, José L.; Castaño, Obis; Morreale, Antonio; Palmeiro, Raul; Gomperts, Roberto

    1998-01-01

    We present a theoretical study of the cyclooctatetraene (COT) molecule. Seven COT structures are located on the singlet ground state potential energy surface. Four of them, which present D2d (tub), Cs (bicyclo[4.2.0]octa-2,4,7-triene or BOT), C2h (chair) and D4 (crown) symmetries are stable species, and the other three are transition state structures showing Cs, D4h, and D8h symmetry. We discuss the symmetry of wave functions for these stationary points. Geometries, energies, and harmonic vibrational frequencies of these structures, and energy gaps between singlet-triplet states and low-lying singlets are presented. For the planar D4h and D8h structures, Jahn-Teller and tunneling effects have also been discussed. Ring inversion, bond shifting and valence isomerization reactive channels from the tub COT conformer are discussed from the point of view of the corresponding transition state structures. Where possible, in order to lend support to this theoretical information comparisons with recent transition state spectroscopy data are made.

  20. Bond selective chemistry beyond the adiabatic approximation

    SciTech Connect

    Butler, L.J.

    1993-12-01

    One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

  1. The Floquet Adiabatic Theorem revisited

    NASA Astrophysics Data System (ADS)

    Weinberg, Phillip; Bukov, Marin; D'Alessio, Luca; Kolodrubetz, Michael; Davidson, Shainen; Polkovnikov, Anatoli

    2015-03-01

    The existance of the adiabatic theorem for Floquet systems has been the subject of an active debate with different articles reaching opposite conclusions over the years. In this talk we clarify the situation by deriving a systematic expansion in the time-derivatives of a slow parameter for the occupation probabilities of the Floque states. Our analysis shows that the in a certain limit the transition between Floquet eigenstates are suppressed and it is possible to define an adiabatic theorem for Floquet systems. Crucially we observe however that the conditions for adiabaticity in ordinary and Floquet systems are different and that this difference can become important when the amplitude of the periodic driving is large. We illustrate our results with specific examples of a periodically driven harmonic oscillator and cold atoms in optical lattices which are relevant in current experiments.

  2. Adiabatic losses in Stirling refrigerators

    SciTech Connect

    Bauwens, L.

    1996-06-01

    The Stirling cycle has been used very effectively in cryocoolers; but efficiencies relative to the Carnot limit are typically observed to peak for absolute temperature ratios of about two, which makes it less suitable for low-life refrigeration. The adiabatic loss appears to be responsible for poor performance at small temperature differences. In this paper, adiabatic losses are evaluated, for a temperature ratio of 2/3, taking into account the effect of phase angle between pistons, of volume ratio, of the distribution of the dead volume necessary to reduce the volume ratio, and of the distribution of displacement between expansion and compression spaces. The study is carried out numerically, using an adiabatic Stirling engine model in which cylinder flow is assumed to be stratified. Results show that the best location for the cylinder dead volume is on the compression side. Otherwise, all strategies used to trade off refrigeration for coefficient of performance are found to be roughly equivalent.

  3. Quantized adiabatic transport in momentum space.

    PubMed

    Ho, Derek Y H; Gong, Jiangbin

    2012-07-06

    Though topological aspects of energy bands are known to play a key role in quantum transport in solid-state systems, the implications of Floquet band topology for transport in momentum space (i.e., acceleration) have not been explored so far. Using a ratchet accelerator model inspired by existing cold-atom experiments, here we characterize a class of extended Floquet bands of one-dimensional driven quantum systems by Chern numbers, reveal topological phase transitions therein, and theoretically predict the quantization of adiabatic transport in momentum space. Numerical results confirm our theory and indicate the feasibility of experimental studies.

  4. Adiabatic evolution of plasma equilibrium

    PubMed Central

    Grad, H.; Hu, P. N.; Stevens, D. C.

    1975-01-01

    A new theory of plasma equilibrium is introduced in which adiabatic constraints are specified. This leads to a mathematically nonstandard structure, as compared to the usual equilibrium theory, in which prescription of pressure and current profiles leads to an elliptic partial differential equation. Topologically complex configurations require further generalization of the concept of adiabaticity to allow irreversible mixing of plasma and magnetic flux among islands. Matching conditions across a boundary layer at the separatrix are obtained from appropriate conservation laws. Applications are made to configurations with planned islands (as in Doublet) and accidental islands (as in Tokamaks). Two-dimensional, axially symmetric, helically symmetric, and closed line equilibria are included. PMID:16578729

  5. Nonadiabatic Transitions in Adiabatic Rapid Passage

    NASA Astrophysics Data System (ADS)

    Lu, T.; Miao, X.; Metcalf, H.

    2006-05-01

    Optical forces much larger than the ordinary radiative force can be achieved on a two-level atom by multiple repetitions of adiabatic rapid passage sweeps with counterpropagating light beams. Chirped light pulses drive the atom-laser system up a ladder of dressed state energy sheets on sequential trajectories, thereby decreasing the atomic kinetic energy. Nonadiabatic transitions between the energy sheets must be avoided for this process to be effective. We have calculated the nonadiabatic transition probability for various chirped light pulses numerically. These results were compared to the first Demkov-Kunike model and the well-known Landau-Zener model. In addition, an analytical form of the nonadiabatic transition probability has been found for linearly chirped pulses and an approximate form for generic symmetric finite-time pulses has been found for the entire parameter space using the technique of unitary integration. From this, the asymptotic transition probability in the adiabatic limit was derived. T. Lu, X. Miao, and H. Metcalf, Phys., Rev. A 71 061405(R) (2005). Yu. Demkov and M. Kunike, Vestn. Leningr. Univ. Fis. Khim., 16, 39 (1969); K.-A. Suominen and B. Garraway, Phys. Rev. A45, 374 (1992)

  6. Pressure Oscillations in Adiabatic Compression

    ERIC Educational Resources Information Center

    Stout, Roland

    2011-01-01

    After finding Moloney and McGarvey's modified adiabatic compression apparatus, I decided to insert this experiment into my physical chemistry laboratory at the last minute, replacing a problematic experiment. With insufficient time to build the apparatus, we placed a bottle between two thick textbooks and compressed it with a third textbook forced…

  7. Adiabatic Pseudospectral Technique: Applications to Four Atom Molecules

    NASA Astrophysics Data System (ADS)

    Antikainen, Jyrki Tapio

    1995-01-01

    After the introduction, in chapter 2 we review some of the well established techniques used to solve the Schrodinger equation. The following methods are discussed: the Finite Basis Representation, the Discrete Variable Representation, the Basic Light basis set truncation, and the Lanczos tridiagonalization. After reviewing the previous techniques we present the main features of our Adiabatic Pseudospectral (APS) technique. The Adiabatic Pseudospectral technique is a synthesis of several powerful computational methods such as the sequential adiabatic basis set reduction, the iterative Lanczos diagonalization, the collocation techniques, and a careful implementation of the matrix -vector product for the Hamiltonian in the reduced adiabatic representation. In chapter 3 we use our adiabatic pseudospectral method (APS) to calculate energy levels of the H _2O_2 molecule up to 5000 cm ^{-1}. Reasonably high accuracy (a few wavenumbers) is achieved for a fully six dimensional calculation in a few hours of CPU time on an IBM 580 workstation. These results are a great improvement over previous calculations on the same system which required 50-100 times more computational effort for a similar level of accuracy. The method presented here is both general and robust. It will allow for routine studies of six dimensional potential surfaces and the associated spectroscopy, while making calculations on still larger systems feasible. In chapter 4 the adiabatic pseudospectral method is used to study the high energy vibrational levels of the H_2C_2 molecule. We calculate stimulated emission pumping spectra initialized by the excited electronic state vibrational trans-bent state ~ A_sp{u}{1 }3_{nu}_3 . The calculations show that with the APS-method we can easily investigate energy regions in the excess of 15,000 cm^{-1}; these high energy regions have been previously unattainable by computational techniques.

  8. Transitionless driving on adiabatic search algorithm

    SciTech Connect

    Oh, Sangchul; Kais, Sabre

    2014-12-14

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  9. Transitionless driving on adiabatic search algorithm

    NASA Astrophysics Data System (ADS)

    Oh, Sangchul; Kais, Sabre

    2014-12-01

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  10. Transitionless driving on adiabatic search algorithm.

    PubMed

    Oh, Sangchul; Kais, Sabre

    2014-12-14

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  11. Digital waveguide adiabatic passage part 1: theory

    NASA Astrophysics Data System (ADS)

    Vaitkus, Jesse A.; Steel, M. J.; Greentree, Andrew D.

    2017-03-01

    Spatial adiabatic passage represents a new way to design integrated photonic devices. In conventional adiabatic passage designs require smoothly varying waveguide separations. Here we show modelling of adiabatic passage devices where the waveguide separation is varied digitally. Despite digitisation, our designs show robustness against variations in the input wavelength and refractive index contrast of the waveguides relative to the cladding. This approach to spatial adiabatic passage opens new design strategies and hence the potential for new photonics devices.

  12. The genesis of adiabatic shear bands

    PubMed Central

    Landau, P.; Osovski, S.; Venkert, A.; Gärtnerová, V.; Rittel, D.

    2016-01-01

    Adiabatic shear banding (ASB) is a unique dynamic failure mechanism that results in an unpredicted catastrophic failure due to a concentrated shear deformation mode. It is universally considered as a material or structural instability and as such, ASB is hardly controllable or predictable to some extent. ASB is modeled on the premise of stability analyses. The leading paradigm is that a competition between strain (rate) hardening and thermal softening determines the onset of the failure. It was recently shown that microstructural softening transformations, such as dynamic recrystallization, are responsible for adiabatic shear failure. These are dictated by the stored energy of cold work, so that energy considerations can be used to macroscopically model the failure mechanism. The initial mechanisms that lead to final failure are still unknown, as well as the ASB formation mechanism(s). Most of all - is ASB an abrupt instability or rather a gradual transition as would be dictated by microstructural evolutions? This paper reports thorough microstructural characterizations that clearly show the gradual character of the phenomenon, best described as a nucleation and growth failure mechanism, and not as an abrupt instability as previously thought. These observations are coupled to a simple numerical model that illustrates them. PMID:27849023

  13. Adiabatic cooling of solar wind electrons

    NASA Technical Reports Server (NTRS)

    Sandbaek, Ornulf; Leer, Egil

    1992-01-01

    In thermally driven winds emanating from regions in the solar corona with base electron densities of n0 not less than 10 exp 8/cu cm, a substantial fraction of the heat conductive flux from the base is transfered into flow energy by the pressure gradient force. The adiabatic cooling of the electrons causes the electron temperature profile to fall off more rapidly than in heat conduction dominated flows. Alfven waves of solar origin, accelerating the basically thermally driven solar wind, lead to an increased mass flux and enhanced adiabatic cooling. The reduction in electron temperature may be significant also in the subsonic region of the flow and lead to a moderate increase of solar wind mass flux with increasing Alfven wave amplitude. In the solar wind model presented here the Alfven wave energy flux per unit mass is larger than that in models where the temperature in the subsonic flow is not reduced by the wave, and consequently the asymptotic flow speed is higher.

  14. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    SciTech Connect

    Regnier, D.; Dubray, N.; Schunck, N.; Verriere, M.

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  15. Adiabatic compression and radiative compression of magnetic fields

    SciTech Connect

    Woods, C.H.

    1980-02-12

    Flux is conserved during mechanical compression of magnetic fields for both nonrelativistic and relativistic compressors. However, the relativistic compressor generates radiation, which can carry up to twice the energy content of the magnetic field compressed adiabatically. The radiation may be either confined or allowed to escape.

  16. Non-adiabatic Rayleigh-Taylor instability

    NASA Astrophysics Data System (ADS)

    Canfield, Jesse; Denissen, Nicholas; Reisner, Jon

    2016-11-01

    Onset of Rayleigh-Taylor instability (RTI) in a non-adiabatic environment is investigated with the multi-physics numerical model, FLAG. This work was inspired by laboratory experiments of non-adiabatic RTI, where a glass vessel with a layer of tetrahyrdofuran (THF) below a layer of toluene was placed inside a microwave. THF, a polar solvent, readily absorbs electromagnetic energy from microwaves. Toluene, a non-polar solvent, is nearly transparent to microwave heating. The presence of a heat source in the THF layer produced convection and a time-dependent Atwood number (At). The system, initially in stable hydrostatic equilibrium At < 0 , was set into motion by microwave induced, volumetric heating of the THF. The point when At > 0 , indicates that the system is RTI unstable. The observed dominant mode at the onset of RTI was the horizontal length scale of the vessel. This scale is contrary to classical RTI, where the modes start small and increases in scale with time. It is shown that the dominant RTI mode observed in the experiments was determined by the THF length scale prior to RTI. The dominant length scale transitions from the THF to the toluene via the updrafts and downdrafts in the convective cells. This happens when At passes from negative to positive. This work was funded by the Advanced Simulation and Computing Program.

  17. Invalidity of the quantitative adiabatic condition and general conditions for adiabatic approximations

    NASA Astrophysics Data System (ADS)

    Li, Dafa

    2016-05-01

    The adiabatic theorem was proposed about 90 years ago and has played an important role in quantum physics. The quantitative adiabatic condition constructed from eigenstates and eigenvalues of a Hamiltonian is a traditional tool to estimate adiabaticity and has proven to be the necessary and sufficient condition for adiabaticity. However, recently the condition has become a controversial subject. In this paper, we list some expressions to estimate the validity of the adiabatic approximation. We show that the quantitative adiabatic condition is invalid for the adiabatic approximation via the Euclidean distance between the adiabatic state and the evolution state. Furthermore, we deduce general necessary and sufficient conditions for the validity of the adiabatic approximation by different definitions.

  18. Quantum Adiabatic Optimization and Combinatorial Landscapes

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, V. N.; Knysh, S.; Morris, R. D.

    2003-01-01

    In this paper we analyze the performance of the Quantum Adiabatic Evolution (QAE) algorithm on a variant of Satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, gamma = M / N. We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (verses only energy) is used, and are able to show the existence of a dynamic threshold gamma = gammad, beyond which QAE should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz.

  19. Adiabatic connection at negative coupling strengths

    SciTech Connect

    Seidl, Michael; Gori-Giorgi, Paola

    2010-01-15

    The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength alpha (with attractive electrons). In the extreme limit alpha->-infinity a simple physical solution is presented and its implications for DFT (as well as its limitations) are discussed. For two-electron systems (a case in which the present solution can be calculated exactly), we find that an interpolation between the limit alpha->-infinity and the opposite limit of infinitely strong repulsion (alpha->+infinity) yields a rather accurate estimate of the second-order correlation energy E{sub c}{sup GL2}[rho] for several different densities rho, without using virtual orbitals. The same procedure is also applied to the Be isoelectronic series, analyzing the effects of near degeneracy.

  20. Theory of Adiabatic Fountain Resonance

    NASA Astrophysics Data System (ADS)

    Williams, Gary A.

    2017-01-01

    The theory of "Adiabatic Fountain Resonance" with superfluid ^4{He} is clarified. In this geometry a film region between two silicon wafers bonded at their outer edge opens up to a central region with a free surface. We find that the resonance in this system is not a Helmholtz resonance as claimed by Gasparini et al., but in fact is a fourth sound resonance. We postulate that it occurs at relatively low frequency because the thin silicon wafers flex appreciably from the pressure oscillations of the sound wave.

  1. Adiabatic Wankel type rotary engine

    NASA Technical Reports Server (NTRS)

    Kamo, R.; Badgley, P.; Doup, D.

    1988-01-01

    This SBIR Phase program accomplished the objective of advancing the technology of the Wankel type rotary engine for aircraft applications through the use of adiabatic engine technology. Based on the results of this program, technology is in place to provide a rotor and side and intermediate housings with thermal barrier coatings. A detailed cycle analysis of the NASA 1007R Direct Injection Stratified Charge (DISC) rotary engine was performed which concluded that applying thermal barrier coatings to the rotor should be successful and that it was unlikely that the rotor housing could be successfully run with thermal barrier coatings as the thermal stresses were extensive.

  2. Breaking of dynamical adiabaticity in direct laser acceleration of electrons

    NASA Astrophysics Data System (ADS)

    Robinson, A. P. L.; Arefiev, A. V.

    2017-02-01

    The interaction of an electron oscillating in an ion channel and irradiated by a plane electromagnetic wave is considered. It is shown that the interaction qualitatively changes with the increase of electron energy, as the oscillations across the channel become relativistic. The "square-wave-like" profile of the transverse velocity in the relativistic case enables breaking of the adiabaticity that precludes electron energy retention in the non-relativistic case. For an electron with a relativistic factor γ0, the adiabaticity breaks if ωL/ωp0≪√{γ0 } . Under these conditions, the kinetic energy acquired by the electron is retained once the interaction with the laser field ceases. This mechanism notably enables electron heating in regimes that do not require a resonant interaction between the initially oscillating electron and the laser electric field.

  3. Ultrafast adiabatic second harmonic generation

    NASA Astrophysics Data System (ADS)

    Dahan, Asaf; Levanon, Assaf; Katz, Mordechai; Suchowski, Haim

    2017-03-01

    We introduce a generalization of the adiabatic frequency conversion method for an efficient conversion of ultrashort pulses in the full nonlinear regime. Our analysis takes into account dispersion as well as two-photon processes and Kerr effect, allowing complete analysis of any three waves with arbitrary phase mismatched design and any nonlinear optical process. We use this analysis to design an efficient and robust second harmonic generation, the most widely used nonlinear process for both fundamental and applied research. We experimentally show that such design not only allows for very efficient conversion of various of ultrashort pulses, but is also very robust to variations in the parameters of both the nonlinear crystal and the incoming light. These include variation of more than 100 °C in the crystal temperature, a wide bandwidth of up to 75 nm and a chirp variation of 300 fs to 3.5 ps of the incoming pulse. Also, we show the dependency of the adiabatic second harmonic generation design on the pump intensity and the crystal length. Our study shows that two photon absorption plays a critical role in such high influence nonlinear dynamics, and that it must be considered in order to achieve agreement with experimental results.

  4. Ultrafast adiabatic second harmonic generation.

    PubMed

    Dahan, Asaf; Levanon, Assaf; Katz, Mordechai; Suchowski, Haim

    2017-03-01

    We introduce a generalization of the adiabatic frequency conversion method for an efficient conversion of ultrashort pulses in the full nonlinear regime. Our analysis takes into account dispersion as well as two-photon processes and Kerr effect, allowing complete analysis of any three waves with arbitrary phase mismatched design and any nonlinear optical process. We use this analysis to design an efficient and robust second harmonic generation, the most widely used nonlinear process for both fundamental and applied research. We experimentally show that such design not only allows for very efficient conversion of various of ultrashort pulses, but is also very robust to variations in the parameters of both the nonlinear crystal and the incoming light. These include variation of more than 100 °C in the crystal temperature, a wide bandwidth of up to 75 nm and a chirp variation of 300 fs to 3.5 ps of the incoming pulse. Also, we show the dependency of the adiabatic second harmonic generation design on the pump intensity and the crystal length. Our study shows that two photon absorption plays a critical role in such high influence nonlinear dynamics, and that it must be considered in order to achieve agreement with experimental results.

  5. Adiabatic invariants for the regular region of the Dicke model

    NASA Astrophysics Data System (ADS)

    Bastarrachea-Magnani, M. A.; Relaño, A.; Lerma-Hernández, S.; López-del-Carpio, B.; Chávez-Carlos, J.; Hirsch, J. G.

    2017-04-01

    Adiabatic invariants for the non-integrable Dicke model are introduced. They are shown to provide approximate second integrals of motion in the energy region where the system exhibits a regular dynamics. This low-energy region, present for any set of values of the Hamiltonian parameters is described both with a semiclassical and a full quantum analysis in a broad region of the parameter space. Peres lattices in this region exhibit that many observables vary smoothly with energy, along distinct lines which beg for a formal description. It is demonstrated how the adiabatic invariants provide a rationale to their presence in many cases. They are built employing the Born–Oppenheimer approximation, valid when a fast system is coupled to a much slower one. As the Dicke model has one bosonic and one fermionic degree of freedom, two versions of the approximation are used, depending on which one is the faster. In both cases a noticeably accord with exact numerical results is obtained. The employment of the adiabatic invariants provides a simple and clear theoretical framework to study the physical phenomenology associated to these regimes, far beyond the energies where a quadratic approximation around the minimal energy configuration can be used.

  6. Non-adiabatic dynamics of molecules in optical cavities

    NASA Astrophysics Data System (ADS)

    Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

    2016-02-01

    Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes like the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.

  7. Non-adiabatic dynamics of molecules in optical cavities

    SciTech Connect

    Kowalewski, Markus Bennett, Kochise; Mukamel, Shaul

    2016-02-07

    Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes like the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.

  8. Quantum and classical dynamics in adiabatic computation

    NASA Astrophysics Data System (ADS)

    Crowley, P. J. D.; Äńurić, T.; Vinci, W.; Warburton, P. A.; Green, A. G.

    2014-10-01

    Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialized state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible. Moreover, a judicious choice of final Hamiltonian whose ground state encodes the solution to a problem allows adiabatic transport to be used for universal quantum computation. However, the dephasing effects of the environment limit the quantum correlations that an open system can support and degrade the power of such adiabatic computation. We quantify this effect by allowing the system to evolve over a restricted set of quantum states, providing a link between physically inspired classical optimization algorithms and quantum adiabatic optimization. This perspective allows us to develop benchmarks to bound the quantum correlations harnessed by an adiabatic computation. We apply these to the D-Wave Vesuvius machine with revealing—though inconclusive—results.

  9. On optimal methods for adiabatic quantum state transformations

    NASA Astrophysics Data System (ADS)

    Somma, Rolando

    2013-03-01

    Many problems in science could be solved by preparing the low-energy quantum state (or any eigenstate) of a Hamiltonian. A common example is the Boolean satisfiability problem, where each clause can be mapped to the energy of an interacting many-body system, and the problem reduces to minimizing the energy. In quantum computing, adiabatic quantum state transformations (ASTs) provide a tool for preparing the quantum state. ASTs are conventionally implemented via slow or adiabatic perturbations to the Hamiltonian, relying on the quantum adiabatic theorem. Nevertheless, more efficient implementations of ASTs exist. In this talk I will review recently developed methods for ASTs that are more efficient and require less assumptions on the Hamiltonians than the conventional implementation. Such methods involve measurements of the states along the evolution path and have a best-case implementation cost of L/G, where L is the length of the (evolved) state path and G is a lower bound to the spectral gap of the Hamiltonians. I will show that this cost is optimal and comment on results of the gap amplification problem, where the goal is to reduce the cost by increasing G. We acknowledge support from NSF through the CCF program and the LDRD programs at Los Alamos National Laboratory and Sandia National Laboratories.

  10. Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, Vadius; vonToussaint, Udo V.; Timucin, Dogan A.; Clancy, Daniel (Technical Monitor)

    2002-01-01

    We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

  11. Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, V. N.; Toussaint, U. V.; Timucin, D. A.

    2002-01-01

    We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

  12. Analysis of a High-Adiabat Cryogenic Implosion on OMEGA

    NASA Astrophysics Data System (ADS)

    Christopherson, A. R.; Betti, R.; Nora, R.; Epstein, R.; Marshall, F. J.; Forrest, C. J.; Stoeckl, C.; Delettrez, J. A.; Radha, P. B.; Howard, J.

    2014-10-01

    The performance of high-adiabat implosions >~ 10 is marginally affected by nonuniformities because of the strong ablative stabilization. To test the validity of the one-dimensional (1-D) physics included in existing hydrocodes, a study of high-adiabat cryogenic DT implosions is carried out by comparing the results of 1-D simulations with several measured quantities. It is found that after including nonlocal transport, cross-beam energy transfer, and hot electrons, 1-D simulations reproduce most of the observables with reasonable accuracy. Since the analysis is applied to the only high-adiabat DT implosion fielded on OMEGA, these results do not fully validate the 1-D physics of current hydrocodes. However, this work shows the framework for establishing a validation capability of the 1-D physics of inertial confinement fusion implosions. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944 and the Office of Fusion Energy Sciences Number DE-FG02-04ER54786.

  13. Adiabat shape Laser Pulses for ablation front instability control and high fuel compression

    NASA Astrophysics Data System (ADS)

    Milovich, Jose; Jones, O. S.; Berzak-Hopkins, L.; Clark, D. S.; Baker, K. L.; Casey, D. T.; Macphee, A. G.; Peterson, J. L.; Robey, H. F.; Smalyuk, V. A.; Weber, C. R.

    2014-10-01

    At the end of the NIC campaign a large body of experimental evidence showed that the point-design implosions driven by low-adiabat pulses had a high degree of mix. To reduce instability a high-adiabat (~3 × higher picket drive) design was fielded in the National Ignition Facility (NIF). The experimental results from this campaign have shown considerable improvement in performance (10 × neutron yields) over the point design with little evidence of mix. However, the adiabat of the implosions may be too high to achieve ignition for the available laser energy. To overcome this difficulty, and to take advantage of the high-picket drives, we have developed hybrid laser pulses that combined the virtue of both designs. These pulses can be thought of achieving adiabat shaping, where the ablator is set in a higher adiabat for instability control, while the fuel is maintained at a lower adiabat favoring higher fuel compression. Using these pulses, recent experiments at the NIF have indeed shown reduced growth rates. In this talk we will present the design of high-yield low-growth DT ignition experiments using these adiabat-shaped pulses. Work performed under the auspices of the U.S. D.O.E. by LLNL under contract DE-AC52-07NA27344.

  14. Semiclassical quantization of bound and quasistationary states beyond the adiabatic approximation

    SciTech Connect

    Benderskii, V.A.; Vetoshkin, E.V.; Kats, E.I.

    2004-06-01

    We examine one important (and previously overlooked) aspect of well-known crossing diabatic potentials or Landau-Zener (LZ) problem. We derive the semiclassical quantization rules for the crossing diabatic potentials with localized initial and localized or delocalized final states, in the intermediate energy region, when all four adiabatic states are coupled and should be taken into account. We found all needed connection matrices and present the following analytical results: (i) in the tunneling region, the splittings of vibrational levels are represented as a product of the splitting in the lower adiabatic potential and the nontrivial function depending on the Massey parameter; (ii) in the overbarrier region, we find specific resonances between the levels in the lower and in the upper adiabatic potentials and, in that condition, independent quantizations rules are not correct; (iii) for the delocalized final states (decay lower adiabatic potential), we describe quasistationary states and calculate the decay rate as a function of the adiabatic coupling; and (iv) for the intermediate energy regions, we calculate the energy level quantization, which can be brought into a compact form by using either adiabatic or diabatic basis set (in contrast to the previous results found in the Landau diabatic basis). Applications of the results may concern the various systems; e.g., molecules undergoing conversion of electronic states, radiationless transitions, or isomerization reactions.

  15. Multidimensional Study of High-Adiabat OMEGA Cryogenic Experiments

    NASA Astrophysics Data System (ADS)

    Collins, T. J. B.; Betti, R.; Bose, A.; Christopherson, A. R.; Knauer, J. P.; Marozas, J. A.; Maximov, A. V.; Mora, A.; Radha, P. B.; Shang, W.; Shvydky, A.; Stoeckl, C.; Woo, K. M.; Varchas, G.

    2016-10-01

    Despite recent advances in modeling laser direct-drive inertial confinement fusion (ICF) experiments, there remains a predictability gap. This is particularly shown by the shortfall in hot-spot pressures inferred from OMEGA cryogenic implosions. To address this, a series of high-adiabat, cryogenic implosions were performed on OMEGA. These shots were performed with and without single-beam smoothing by spectral dispersion, at low and high drive intensities. These shots represent a regime where good agreement with simulation is expected because of the high adiabat. Multidimensional simulations of these shots will be presented with an emphasis on comparison with experimental indicators of departure from spherical symmetry (``1-D-ness''). The roles of short- and long-wavelength perturbations are considered. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  16. Experimental demonstration of composite adiabatic passage

    NASA Astrophysics Data System (ADS)

    Schraft, Daniel; Halfmann, Thomas; Genov, Genko T.; Vitanov, Nikolay V.

    2013-12-01

    We report an experimental demonstration of composite adiabatic passage (CAP) for robust and efficient manipulation of two-level systems. The technique represents a altered version of rapid adiabatic passage (RAP), driven by composite sequences of radiation pulses with appropriately chosen phases. We implement CAP with radio-frequency pulses to invert (i.e., to rephase) optically prepared spin coherences in a Pr3+:Y2SiO5 crystal. We perform systematic investigations of the efficiency of CAP and compare the results with conventional π pulses and RAP. The data clearly demonstrate the superior features of CAP with regard to robustness and efficiency, even under conditions of weakly fulfilled adiabaticity. The experimental demonstration of composite sequences to support adiabatic passage is of significant relevance whenever a high efficiency or robustness of coherent excitation processes need to be maintained, e.g., as required in quantum information technology.

  17. Adiabatic Quantum Search in Open Systems.

    PubMed

    Wild, Dominik S; Gopalakrishnan, Sarang; Knap, Michael; Yao, Norman Y; Lukin, Mikhail D

    2016-10-07

    Adiabatic quantum algorithms represent a promising approach to universal quantum computation. In isolated systems, a key limitation to such algorithms is the presence of avoided level crossings, where gaps become extremely small. In open quantum systems, the fundamental robustness of adiabatic algorithms remains unresolved. Here, we study the dynamics near an avoided level crossing associated with the adiabatic quantum search algorithm, when the system is coupled to a generic environment. At zero temperature, we find that the algorithm remains scalable provided the noise spectral density of the environment decays sufficiently fast at low frequencies. By contrast, higher order scattering processes render the algorithm inefficient at any finite temperature regardless of the spectral density, implying that no quantum speedup can be achieved. Extensions and implications for other adiabatic quantum algorithms will be discussed.

  18. Adiabatic Quantum Search in Open Systems

    NASA Astrophysics Data System (ADS)

    Wild, Dominik S.; Gopalakrishnan, Sarang; Knap, Michael; Yao, Norman Y.; Lukin, Mikhail D.

    2016-10-01

    Adiabatic quantum algorithms represent a promising approach to universal quantum computation. In isolated systems, a key limitation to such algorithms is the presence of avoided level crossings, where gaps become extremely small. In open quantum systems, the fundamental robustness of adiabatic algorithms remains unresolved. Here, we study the dynamics near an avoided level crossing associated with the adiabatic quantum search algorithm, when the system is coupled to a generic environment. At zero temperature, we find that the algorithm remains scalable provided the noise spectral density of the environment decays sufficiently fast at low frequencies. By contrast, higher order scattering processes render the algorithm inefficient at any finite temperature regardless of the spectral density, implying that no quantum speedup can be achieved. Extensions and implications for other adiabatic quantum algorithms will be discussed.

  19. General conditions for quantum adiabatic evolution

    SciTech Connect

    Comparat, Daniel

    2009-07-15

    Adiabaticity occurs when, during its evolution, a physical system remains in the instantaneous eigenstate of the Hamiltonian. Unfortunately, existing results, such as the quantum adiabatic theorem based on a slow down evolution [H({epsilon}t),{epsilon}{yields}0], are insufficient to describe an evolution driven by the Hamiltonian H(t) itself. Here we derive general criteria and exact bounds, for the state and its phase, ensuring an adiabatic evolution for any Hamiltonian H(t). As a corollary, we demonstrate that the commonly used condition of a slow Hamiltonian variation rate, compared to the spectral gap, is indeed sufficient to ensure adiabaticity but only when the Hamiltonian is real and nonoscillating (for instance, containing exponential or polynomial but no sinusoidal functions)

  20. Adiabatic limits on Riemannian Heisenberg manifolds

    SciTech Connect

    Yakovlev, A A

    2008-02-28

    An asymptotic formula is obtained for the distribution function of the spectrum of the Laplace operator, in the adiabatic limit for the foliation defined by the orbits of an invariant flow on a compact Riemannian Heisenberg manifold. Bibliography: 21 titles.

  1. Simulation of periodically focused, adiabatic thermal beams

    SciTech Connect

    Chen, C.; Akylas, T. R.; Barton, T. J.; Field, D. M.; Lang, K. M.; Mok, R. V.

    2012-12-21

    Self-consistent particle-in-cell simulations are performed to verify earlier theoretical predictions of adiabatic thermal beams in a periodic solenoidal magnetic focusing field [K.R. Samokhvalova, J. Zhou and C. Chen, Phys. Plasma 14, 103102 (2007); J. Zhou, K.R. Samokhvalova and C. Chen, Phys. Plasma 15, 023102 (2008)]. In particular, results are obtained for adiabatic thermal beams that do not rotate in the Larmor frame. For such beams, the theoretical predictions of the rms beam envelope, the conservations of the rms thermal emittances, the adiabatic equation of state, and the Debye length are verified in the simulations. Furthermore, the adiabatic thermal beam is found be stable in the parameter regime where the simulations are performed.

  2. Start-up of the reversed-field pinch in an adiabatic manner

    NASA Astrophysics Data System (ADS)

    Caramana, E. J.

    1981-03-01

    Purely adiabatic formation of a reversed-field pinch is examined as a possible means of access to diffuse, stable reversed-field equilibria. Ideal MHD equations describing adiabatic reversed-field pinch formation are solved to obtain the electric fields and plasma density at the wall characteristic of the initial state and the states through which the system must pass adiabatically. It is shown that if the states through which the plasma evolves adiabatically to a final Bessel-function model state decay resistively, the magnetic energy lost is small. The effects of resistive MHD activity analogous to that observed in tokamaks on reversed-field pinch start-up are also considered.

  3. Quantum adiabatic optimization and combinatorial landscapes

    NASA Astrophysics Data System (ADS)

    Smelyanskiy, V. N.; Knysh, S.; Morris, R. D.

    2004-09-01

    In this paper we analyze the performance of the Quantum Adiabatic Evolution algorithm on a variant of the satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, γ=M/N . We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (instead of only energy) is used, and are able to show the existence of a dynamic threshold γ=γd starting with some value of K —the number of variables in each clause. Beyond the dynamic threshold, the algorithm should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz. We have been able to map the ensemble of random graphs onto another ensemble with fluctuations significantly reduced. This enabled us to obtain tight upper bounds on the satisfiability transition and to recompute the dynamical transition using the extended set of landscapes.

  4. Symmetry of the Adiabatic Condition in the Piston Problem

    ERIC Educational Resources Information Center

    Anacleto, Joaquim; Ferreira, J. M.

    2011-01-01

    This study addresses a controversial issue in the adiabatic piston problem, namely that of the piston being adiabatic when it is fixed but no longer so when it can move freely. It is shown that this apparent contradiction arises from the usual definition of adiabatic condition. The issue is addressed here by requiring the adiabatic condition to be…

  5. Adiabatic fission barriers in superheavy nuclei

    NASA Astrophysics Data System (ADS)

    Jachimowicz, P.; Kowal, M.; Skalski, J.

    2017-01-01

    Using the microscopic-macroscopic model based on the deformed Woods-Saxon single-particle potential and the Yukawa-plus-exponential macroscopic energy, we calculated static fission barriers Bf for 1305 heavy and superheavy nuclei 98 ≤Z ≤126 , including even-even, odd-even, even-odd and odd-odd systems. For odd and odd-odd nuclei, adiabatic potential-energy surfaces were calculated by a minimization over configurations with one blocked neutron or/and proton on a level from the 10th below to the 10th above the Fermi level. The parameters of the model that have been fixed previously by a fit to masses of even-even heavy nuclei were kept unchanged. A search for saddle points has been performed by the "imaginary water flow" method on a basic five-dimensional deformation grid, including triaxiality. Two auxiliary grids were used for checking the effects of the mass asymmetry and hexadecapole nonaxiality. The ground states (g.s.) were found by energy minimization over configurations and deformations. We find that the nonaxiality significantly changes first and second fission saddle in many nuclei. The effect of the mass asymmetry, known to lower the second, very deformed saddles in actinides, in the heaviest nuclei appears at the less deformed saddles in more than 100 nuclei. It happens for those saddles in which the triaxiality does not play any role, which suggests a decoupling between effects of the mass asymmetry and triaxiality. We studied also the influence of the pairing interaction strength on the staggering of Bf for odd- and even-particle numbers. Finally, we provide a comparison of our results with other theoretical fission barrier evaluations and with available experimental estimates.

  6. The performance of the quantum adiabatic algorithm on spike Hamiltonians

    NASA Astrophysics Data System (ADS)

    Kong, Linghang; Crosson, Elizabeth

    Spike Hamiltonians arise from optimization instances for which the adiabatic algorithm provably out performs classical simulated annealing. In this work, we study the efficiency of the adiabatic algorithm for solving the “the Hamming weight with a spike” problem by analyzing the scaling of the spectral gap at the critical point for various sizes of the barrier. Our main result is a rigorous lower bound on the minimum spectral gap for the adiabatic evolution when the bit-symmetric cost function has a thin but polynomially high barrier, which is based on a comparison argument and an improved variational ansatz for the ground state. We also adapt the discrete WKB method for the case of abruptly changing potentials and compare it with the predictions of the spin coherent instanton method which was previously used by Farhi, Goldstone and Gutmann. Finally, our improved ansatz for the ground state leads to a method for predicting the location of avoided crossings in the excited energy states of the thin spike Hamiltonian, and we use a recursion relation to understand the ordering of some of these avoided crossings as a step towards analyzing the previously observed diabatic cascade phenomenon.

  7. Stellar oscillations - II - The non-adiabatic case

    NASA Astrophysics Data System (ADS)

    Samadi, R.; Belkacem, K.; Sonoi, T.

    2015-02-01

    A leap forward has been performed due to the space-borne missions, MOST, CoRoT and Kepler. They provided a wealth of observational data, and more precisely oscillation spectra, which have been (and are still) exploited to infer the internal structure of stars. While an adiabatic approach is often sufficient to get information on the stellar equilibrium structures it is not sufficient to get a full understanding of the physics of the oscillation. Indeed, it does not permit one to answer some fundamental questions about the oscillations, such as: What are the physical mechanisms responsible for the pulsations inside stars? What determines the amplitudes? To what extent the adiabatic approximation is valid? All these questions can only be addressed by considering the energy exchanges between the oscillations and the surrounding medium. This lecture therefore aims at considering the energetical aspects of stellar pulsations with particular emphasis on the driving and damping mechanisms. To this end, the full non-adiabatic equations are introduced and thoroughly discussed. Two types of pulsation are distinguished, namely the self-excited oscillations that result from an instability and the solar-like oscillations that result from a balance between driving and damping by turbulent convection. For each type, the main physical principles are presented and illustrated using recent observations obtained with the ultra-high precision photometry space-borne missions (MOST, CoRoT and Kepler). Finally, we consider in detail the physics of scaling relations, which relates the seismic global indices with the global stellar parameters and gave birth to the development of statistical (or ensemble) asteroseismology. Indeed, several of these relations rely on the same cause: the physics of non-adiabatic oscillations.

  8. Magnetoresistance engineering and singlet/triplet switching in InAs nanowire quantum dots with ferromagnetic sidegates

    NASA Astrophysics Data System (ADS)

    Fábián, G.; Makk, P.; Madsen, M. H.; Nygârd, J.; Schönenberger, C.; Baumgartner, A.

    2016-11-01

    We present magnetoresistance (MR) experiments on an InAs nanowire quantum dot device with two ferromagnetic sidegates (FSGs) in a split-gate geometry. The wire segment can be electrically tuned to a single dot or to a double dot regime using the FSGs and a backgate. In both regimes we find a strong MR and a sharp MR switching of up to 25% at the field at which the magnetizations of the FSGs are inverted by the external field. The sign and amplitude of the MR and the MR switching can both be tuned electrically by the FSGs. In a double dot regime close to pinch-off we find two sharp transitions in the conductance, reminiscent of tunneling MR (TMR) between two ferromagnetic contacts, with one transition near zero and one at the FSG switching fields. These surprisingly rich characteristics we explain in several simple resonant tunneling models. For example, the TMR-like MR can be understood as a stray-field controlled transitions between singlet and triplet double dot states. Such local magnetic fields are the key elements in various proposals to engineer novel states of matter and may be used for testing electron spin based Bell inequalities.

  9. Assessment of total efficiency in adiabatic engines

    NASA Astrophysics Data System (ADS)

    Mitianiec, W.

    2016-09-01

    The paper presents influence of ceramic coating in all surfaces of the combustion chamber of SI four-stroke engine on working parameters mainly on heat balance and total efficiency. Three cases of engine were considered: standard without ceramic coating, fully adiabatic combustion chamber and engine with different thickness of ceramic coating. Consideration of adiabatic or semi-adiabatic engine was connected with mathematical modelling of heat transfer from the cylinder gas to the cooling medium. This model takes into account changeable convection coefficient based on the experimental formulas of Woschni, heat conductivity of multi-layer walls and also small effect of radiation in SI engines. The simulation model was elaborated with full heat transfer to the cooling medium and unsteady gas flow in the engine intake and exhaust systems. The computer program taking into account 0D model of engine processes in the cylinder and 1D model of gas flow was elaborated for determination of many basic engine thermodynamic parameters for Suzuki DR-Z400S 400 cc SI engine. The paper presents calculation results of influence of the ceramic coating thickness on indicated pressure, specific fuel consumption, cooling and exhaust heat losses. Next it were presented comparisons of effective power, heat losses in the cooling and exhaust systems, total efficiency in function of engine rotational speed and also comparison of temperature inside the cylinder for standard, semi-adiabatic and full adiabatic engine. On the basis of the achieved results it was found higher total efficiency of adiabatic engines at 2500 rpm from 27% for standard engine to 37% for full adiabatic engine.

  10. Broadband visible light-harvesting naphthalenediimide (NDI) triad: study of the intra-/intermolecular energy/electron transfer and the triplet excited state.

    PubMed

    Wu, Shuang; Zhong, Fangfang; Zhao, Jianzhang; Guo, Song; Yang, Wenbo; Fyles, Tom

    2015-05-21

    A triad based on naphthalenediimides (NDI) was prepared to study the intersystem crossing (ISC), the fluorescence-resonance-energy-transfer (FRET), as well as the photoinduced electron transfer (PET) processes. In the triad, the 2-bromo-6-alkylaminoNDI moiety was used as singlet energy donor and the spin converter, whereas 2,6-dialkylaminoNDI was used as the singlet/triplet energy acceptor. This unique structural protocol and thus alignment of the energy levels ensures the competing ISC and FRET in the triad. The photophysical properties of the triad and the reference compounds were studied with steady-state UV-vis absorption spectra, fluorescence spectra, nanosecond transient absorption spectra, cyclic voltammetry, and DFT/TDDFT calculations. FRET was confirmed with steady-state UV-vis absorption and fluorescence spectroscopy. Intramolecular electron transfer was observed in polar solvents, demonstrated by the quenching of both the fluorescence and triplet state of the energy acceptor. Nanosecond transient absorption spectroscopy shows that the T1 state of the triad is exclusively localized on the 2,6-dialkylaminoNDI moiety in the triad upon selective photoexcitation into the energy donor, which indicates the intramolecular triplet state energy transfer. The intermolecular triplet state energy transfer between the two reference compounds was investigated with nanosecond transient absorption spectroscopy. The photophysical properties were rationalized by TDDFT calculations.

  11. Adiabatic dynamics of an inhomogeneous quantum phase transition: the case of a z>1 dynamical exponent

    NASA Astrophysics Data System (ADS)

    Dziarmaga, Jacek; Rams, Marek M.

    2010-10-01

    We consider an inhomogeneous quantum phase transition across a multicritical point of the XY quantum spin chain. This is an example of a Lifshitz transition with a dynamical exponent z=2. Just like in the case z=1 considered by Dziarmaga and Rams (2010 New J. Phys. 12 055007), when a critical front propagates much faster than the maximal group velocity of quasiparticles vq, then the transition is effectively homogeneous: the density of excitations obeys a generalized Kibble-Zurek mechanism and scales with the sixth root of the transition rate. However, unlike for the case z=1, the inhomogeneous transition becomes adiabatic not below vq but at a lower threshold velocity \\hat{v} , proportional to the inhomogeneity of the transition, where the excitations are suppressed exponentially. Interestingly, the adiabatic threshold \\hat{v} is nonzero despite the vanishing minimal group velocity of low-energy quasiparticles. In the adiabatic regime below \\hat{v} , the inhomogeneous transition can be used for efficient adiabatic quantum state preparation in a quantum simulator: the time required for the critical front to sweep across a chain of N spins adiabatically is merely linear in N, while the corresponding time for a homogeneous transition across the multicritical point scales with the sixth power of N. What is more, excitations after the adiabatic inhomogeneous transition, if any, are brushed away by the critical front to the end of the spin chain.

  12. On the response of quasi-adiabatic particles to magnetotail reconfigurations

    NASA Astrophysics Data System (ADS)

    Delcourt, Dominique C.; Malova, Helmi V.; Zelenyi, Lev M.

    2017-01-01

    We investigate the response of quasi-adiabatic particles to dynamical reconfigurations of the magnetotail field lines. Although they travel through a sharp field reversal with a characteristic length scale smaller than their Larmor radii, these quasi-adiabatic particles experience a negligible net change in magnetic moment. We examine the robustness of such a quasi-adiabatic behavior in the presence of a large surging electric field induced by magnetic field line reconfiguration as observed during the expansion phase of substorms. We demonstrate that, although such a short-lived electric field can lead to substantial nonadiabatic heating, quasi-adiabaticity is conserved for particles with velocities larger than the peak ExB drift speed. Because of the time-varying character of the magnetic field, it is not possible to use the adiabaticity parameter κ in a straightforward manner to characterize the particle behavior. We rather consider a κ parameter that is averaged over equatorial crossings. We demonstrate that particles intercepting the field reversal in the early stage of the magnetic transition may experience significant energization and enhanced oscillating motion in the direction normal to the midplane. In contrast, particles interacting with the field reversal in the late stage of the magnetic transition experience weaker energization and slower oscillations about the midplane. We show that quasi-adiabatic particles accelerated during such events can lead to energy-time dispersion signatures at low altitudes as is observed in the plasma sheet boundary layer.

  13. Inhomogeneous quasi-adiabatic driving of quantum critical dynamics in weakly disordered spin chains

    NASA Astrophysics Data System (ADS)

    Rams, Marek M.; Mohseni, Masoud; del Campo, Adolfo

    2016-12-01

    We introduce an inhomogeneous protocol to drive a weakly disordered quantum spin chain quasi-adiabatically across a quantum phase transition and minimize the residual energy of the final state. The number of spins that simultaneously reach the critical point is controlled by the length scale in which the magnetic field is modulated, introducing an effective size that favors adiabatic dynamics. The dependence of the residual energy on this length scale and the velocity at which the magnetic field sweeps out the chain is shown to be nonmonotonic. We determine the conditions for an optimal suppression of the residual energy of the final state and show that inhomogeneous driving can outperform conventional adiabatic schemes based on homogeneous control fields by several orders of magnitude.

  14. Diabatic Versus Adiabatic Calculation of Torsion-Vibration Interactions

    NASA Astrophysics Data System (ADS)

    Hougen, Jon T.

    2013-06-01

    The introductory part of this talk will deal briefly with two historical topics: (i) use of the words adiabatic, nonadiabatic, and diabatic in thermodynamics and quantum mechanics, and (ii) application of diabatic and adiabatic ideas to vibrational energy level calculations for a pair of diatomic-molecule potential energy curves exhibiting an avoided crossing. The main part of the talk will be devoted to recent work with Li-Hong Xu and Ron Lees on how ab initio projected frequency calculations for small-amplitude vibrations along the large-amplitude internal rotation path in methanol can best be used to help guide experimental assignments and fits in the IR vibrational spectrum. The three CH stretching vibrations for CH_{3}OH can conveniently be represented as coefficients multiplying three different types of basis vibrations, i.e., as coefficients of: (i) the local mode C-H_i bond displacements δr_{i} for hydrogens H_{1}, H_{2} and H_{3} of the methyl top, (ii) symmetrized linear combinations of the three δr_{i} of species A_{1} oplus E in the permutation-inversion group G_{6} = C_{3v} appropriate for methanol, or (iii) symmetrized linear combinations of the three δr_{i} of species 2A_{1} oplus A_{2} in the permutation-inversion group G_{6}. In this talk, we will focus on diabatic and adiabatic computations for the A_{1} oplus E basis vibrations of case (ii) above. We will briefly explain how Jahn-Teller-like and Renner-Teller-like torsion-vibration interaction terms occurring in the potential energy expression in the diabatic calculation become torsion-vibration Coriolis interaction terms occurring in the kinetic energy expression of the adiabatic calculations, and also show how, for algebraically solvable parameter choices, the same energy levels are obtained from either calculation. A final conclusion as to which approach is computationally superior for the numerical data given in a quantum chemistry output file has not yet been arrived at.

  15. Adiabatic optimization versus diffusion Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Jarret, Michael; Jordan, Stephen P.; Lackey, Brad

    2016-10-01

    Most experimental and theoretical studies of adiabatic optimization use stoquastic Hamiltonians, whose ground states are expressible using only real nonnegative amplitudes. This raises a question as to whether classical Monte Carlo methods can simulate stoquastic adiabatic algorithms with polynomial overhead. Here we analyze diffusion Monte Carlo algorithms. We argue that, based on differences between L1 and L2 normalized states, these algorithms suffer from certain obstructions preventing them from efficiently simulating stoquastic adiabatic evolution in generality. In practice however, we obtain good performance by introducing a method that we call Substochastic Monte Carlo. In fact, our simulations are good classical optimization algorithms in their own right, competitive with the best previously known heuristic solvers for MAX-k -SAT at k =2 ,3 ,4 .

  16. Nonadiabatic exchange dynamics during adiabatic frequency sweeps.

    PubMed

    Barbara, Thomas M

    2016-04-01

    A Bloch equation analysis that includes relaxation and exchange effects during an adiabatic frequency swept pulse is presented. For a large class of sweeps, relaxation can be incorporated using simple first order perturbation theory. For anisochronous exchange, new expressions are derived for exchange augmented rotating frame relaxation. For isochronous exchange between sites with distinct relaxation rate constants outside the extreme narrowing limit, simple criteria for adiabatic exchange are derived and demonstrate that frequency sweeps commonly in use may not be adiabatic with regard to exchange unless the exchange rates are much larger than the relaxation rates. Otherwise, accurate assessment of the sensitivity to exchange dynamics will require numerical integration of the rate equations. Examples of this situation are given for experimentally relevant parameters believed to hold for in-vivo tissue. These results are of significance in the study of exchange induced contrast in magnetic resonance imaging.

  17. Non-Adiabatic Holonomic Quantum Gates in an atomic system

    NASA Astrophysics Data System (ADS)

    Azimi Mousolou, Vahid; Canali, Carlo M.; Sjoqvist, Erik

    2012-02-01

    Quantum computation is essentially the implementation of a universal set of quantum gate operations on a set of qubits, which is reliable in the presence of noise. We propose a scheme to perform robust gates in an atomic four-level system using the idea of non-adiabatic holonomic quantum computation proposed in [1]. The gates are realized by applying sequences of short laser pulses that drive transitions between the four energy levels in such a way that the dynamical phases vanish. [4pt] [1] E. Sjoqvist, D.M. Tong, B. Hessmo, M. Johansson, K. Singh, arXiv:1107.5127v2 [quant-ph

  18. Adiabatic invariants in stellar dynamics. 2: Gravitational shocking

    NASA Technical Reports Server (NTRS)

    Weinberg, Martin D.

    1994-01-01

    A new theory of gravitational shocking based on time-dependent perturbation theory shows that the changes in energy and angular momentum due to a slowly varying disturbance are not exponentially small for stellar dynamical systems in general. It predicts significant shock heating by slowly varying perturbations previously thought to be negligible according to the adiabatic criterion. The theory extends the scenarios traditionally computed only with the impulse approximation and is applicable to a wide class of disturbances. The approach is applied specifically to the problem of disk shocking of star clusters.

  19. Modeling of the Adiabatic and Isothermal Methanation Process

    NASA Astrophysics Data System (ADS)

    Porubova, Jekaterina; Bazbauers, Gatis; Markova, Darja

    2011-01-01

    Increased use of biomass offers one of the ways to reduce anthropogenic impact on the environment. Using various biomass conversion processes, it is possible to obtain different types of fuels: • solid, e.g. bio-carbon; • liquid, e.g. biodiesel and ethanol; • gaseous, e.g. biomethane. Biomethane can be used in the transport and energy sector, and the total methane production efficiency can reach 65%. By modeling adiabatic and isothermal methanation processes, the most effective one from the methane production point of view is defined. Influence of the process parameters on the overall efficiency of the methane production is determined.

  20. Complexity of the Quantum Adiabatic Algorithm

    NASA Technical Reports Server (NTRS)

    Hen, Itay

    2013-01-01

    The Quantum Adiabatic Algorithm (QAA) has been proposed as a mechanism for efficiently solving optimization problems on a quantum computer. Since adiabatic computation is analog in nature and does not require the design and use of quantum gates, it can be thought of as a simpler and perhaps more profound method for performing quantum computations that might also be easier to implement experimentally. While these features have generated substantial research in QAA, to date there is still a lack of solid evidence that the algorithm can outperform classical optimization algorithms.

  1. On black hole spectroscopy via adiabatic invariance

    NASA Astrophysics Data System (ADS)

    Jiang, Qing-Quan; Han, Yan

    2012-12-01

    In this Letter, we obtain the black hole spectroscopy by combining the black hole property of adiabaticity and the oscillating velocity of the black hole horizon. This velocity is obtained in the tunneling framework. In particular, we declare, if requiring canonical invariance, the adiabatic invariant quantity should be of the covariant form Iadia = ∮pi dqi. Using it, the horizon area of a Schwarzschild black hole is quantized independently of the choice of coordinates, with an equally spaced spectroscopy always given by ΔA = 8 π lp2 in the Schwarzschild and Painlevé coordinates.

  2. Spontaneous emission in stimulated Raman adiabatic passage

    SciTech Connect

    Ivanov, P. A.; Vitanov, N. V.; Bergmann, K.

    2005-11-15

    This work explores the effect of spontaneous emission on the population transfer efficiency in stimulated Raman adiabatic passage (STIRAP). The approach uses adiabatic elimination of weakly coupled density matrix elements in the Liouville equation, from which a very accurate analytic approximation is derived. The loss of population transfer efficiency is found to decrease exponentially with the factor {omega}{sub 0}{sup 2}/{gamma}, where {gamma} is the spontaneous emission rate and {omega}{sub 0} is the peak Rabi frequency. The transfer efficiency increases with the pulse delay and reaches a steady value. For large pulse delay and large spontaneous emission rate STIRAP degenerates into optical pumping.

  3. Adiabatic cluster-state quantum computing

    SciTech Connect

    Bacon, Dave; Flammia, Steven T.

    2010-09-15

    Models of quantum computation (QC) are important because they change the physical requirements for achieving universal QC. For example, one-way QC requires the preparation of an entangled ''cluster'' state, followed by adaptive measurement on this state, a set of requirements which is different from the standard quantum-circuit model. Here we introduce a model based on one-way QC but without measurements (except for the final readout), instead using adiabatic deformation of a Hamiltonian whose initial ground state is the cluster state. Our results could help increase the feasibility of adiabatic schemes by using tools from one-way QC.

  4. Markovian quantum master equation beyond adiabatic regime.

    PubMed

    Yamaguchi, Makoto; Yuge, Tatsuro; Ogawa, Tetsuo

    2017-01-01

    By introducing a temporal change time scale τ_{A}(t) for the time-dependent system Hamiltonian, a general formulation of the Markovian quantum master equation is given to go well beyond the adiabatic regime. In appropriate situations, the framework is well justified even if τ_{A}(t) is faster than the decay time scale of the bath correlation function. An application to the dissipative Landau-Zener model demonstrates this general result. The findings are applicable to a wide range of fields, providing a basis for quantum control beyond the adiabatic regime.

  5. Markovian quantum master equation beyond adiabatic regime

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Makoto; Yuge, Tatsuro; Ogawa, Tetsuo

    2017-01-01

    By introducing a temporal change time scale τA(t ) for the time-dependent system Hamiltonian, a general formulation of the Markovian quantum master equation is given to go well beyond the adiabatic regime. In appropriate situations, the framework is well justified even if τA(t ) is faster than the decay time scale of the bath correlation function. An application to the dissipative Landau-Zener model demonstrates this general result. The findings are applicable to a wide range of fields, providing a basis for quantum control beyond the adiabatic regime.

  6. Breakdown of the adiabatic Born-Oppenheimer approximation in graphene

    NASA Astrophysics Data System (ADS)

    Pisana, Simone; Lazzeri, Michele; Casiraghi, Cinzia; Novoselov, Kostya S.; Geim, A. K.; Ferrari, Andrea C.; Mauri, Francesco

    2007-03-01

    The adiabatic Born-Oppenheimer approximation (ABO) has been the standard ansatz to describe the interaction between electrons and nuclei since the early days of quantum mechanics. ABO assumes that the lighter electrons adjust adiabatically to the motion of the heavier nuclei, remaining at any time in their instantaneous ground state. ABO is well justified when the energy gap between ground and excited electronic states is larger than the energy scale of the nuclear motion. In metals, the gap is zero and phenomena beyond ABO (such as phonon-mediated superconductivity or phonon-induced renormalization of the electronic properties) occur. The use of ABO to describe lattice motion in metals is, therefore, questionable. In spite of this, ABO has proved effective for the accurate determination of chemical reactions, molecular dynamics and phonon frequencies in a wide range of metallic systems. Here, we show that ABO fails in graphene. Graphene, recently discovered in the free state, is a zero-bandgap semiconductor that becomes a metal if the Fermi energy is tuned applying a gate voltage, Vg. This induces a stiffening of the Raman G peak that cannot be described within ABO.

  7. Theoretical studies of intersystem crossing effects in the O(3P, 1D)+H2 reaction

    NASA Astrophysics Data System (ADS)

    Maiti, Biswajit; Schatz, George C.

    2003-12-01

    We have studied the influence of intersystem crossing on the reaction dynamics of the O+H2 reaction by performing trajectory surface hopping (TSH) calculations with accurate potential-energy surfaces and global spin-orbit coupling surfaces that we have generated using a four state model proposed by Hoffmann and Schatz. In the TSH calculations, we develop a new mixed representation that treats the reactant and product asymptotes in the adiabatic representation, and the singlet-triplet crossing region in the diabatic representation. This representation thus correctly describes O and OH fine structure-resolved cross sections, and it also treats intersystem crossing effects arising from the singlet-triplet crossing. Our calculations are based on the 1 3A' and 1 3A″ states of Walch and Kuppermann, and the 1 1A' state of Dobbyn and Knowles. The globally determined spin-orbit coupling matrix is derived from complete active space self-consistent field calculations using the two-electron Breit-Pauli Hamiltonian. Our dynamics calculations show that the triplet O+H2 cross section is modestly increased (up to 20% at collision energies >10 kcal/mol above the reactive threshold) by intersystem crossing, and product rotational excitation is also increased. In addition, we find that the OH spin-orbit distributions favor the 2Π3/2 state by a 2:1 ratio over 2Π1/2. This result is consistent with observations for O atom reactions with alkanes.

  8. Selective excitation in a three-state system using a hybrid adiabatic-nonadiabatic interaction

    NASA Astrophysics Data System (ADS)

    Song, Yunheung; Lee, Han-gyeol; Jo, Hanlae; Ahn, Jaewook

    2016-08-01

    The chirped-pulse interaction in the adiabatic coupling regime induces cyclic permutations of the energy states of a three-level system in the V -type configuration, which process is known as the three-level chirped rapid adiabatic passage (RAP). Here we show that a spectral hole in a chirped pulse can turn on or off the level mixing at adiabatic crossing points of this process, reducing the system to an effective two-level system. The given hybrid adiabatic-nonadiabatic transition enables selective excitation of the three-level system, controlled by the laser intensity and spectral position of the hole, as well as the sign of the chirp parameter. Experiments performed with shaped femtosecond laser pulses and the three lowest energy levels (5 S1 /2 , 5 P1 /2 , and 5 P3 /2 ) of atomic rubidium (Rb) show good agreement with the theoretically analyzed dynamics. The result indicates that our method, when being combined with the ordinary chirped RAP, implements an adiabatic transition between the Raman-coupled excited states. Furthermore, our laser intensity-dependent control may have applications including selective excitations of atoms or ions arranged in space when being used in conjunction with laser beam profile programming.

  9. Adiabatic Compression in a Fire Syringe.

    ERIC Educational Resources Information Center

    Hayn, Carl H.; Baird, Scott C.

    1985-01-01

    Suggests using better materials in fire syringes to obtain more effective results during demonstrations which show the elevation in temperature upon a very rapid (adiabatic) compression of air. Also describes an experiment (using ignition temperatures) which introduces students to the use of thermocouples for high temperature measurements. (DH)

  10. Apparatus to Measure Adiabatic and Isothermal Processes.

    ERIC Educational Resources Information Center

    Lamb, D. W.; White, G. M.

    1996-01-01

    Describes a simple manual apparatus designed to serve as an effective demonstration of the differences between isothermal and adiabatic processes for the general or elementary physics student. Enables students to verify Boyle's law for slow processes and identify the departure from this law for rapid processes and can also be used to give a clear…

  11. Fixed-point adiabatic quantum search

    NASA Astrophysics Data System (ADS)

    Dalzell, Alexander M.; Yoder, Theodore J.; Chuang, Isaac L.

    2017-01-01

    Fixed-point quantum search algorithms succeed at finding one of M target items among N total items even when the run time of the algorithm is longer than necessary. While the famous Grover's algorithm can search quadratically faster than a classical computer, it lacks the fixed-point property—the fraction of target items must be known precisely to know when to terminate the algorithm. Recently, Yoder, Low, and Chuang [Phys. Rev. Lett. 113, 210501 (2014), 10.1103/PhysRevLett.113.210501] gave an optimal gate-model search algorithm with the fixed-point property. Previously, it had been discovered by Roland and Cerf [Phys. Rev. A 65, 042308 (2002), 10.1103/PhysRevA.65.042308] that an adiabatic quantum algorithm, operating by continuously varying a Hamiltonian, can reproduce the quadratic speedup of gate-model Grover search. We ask, can an adiabatic algorithm also reproduce the fixed-point property? We show that the answer depends on what interpolation schedule is used, so as in the gate model, there are both fixed-point and non-fixed-point versions of adiabatic search, only some of which attain the quadratic quantum speedup. Guided by geometric intuition on the Bloch sphere, we rigorously justify our claims with an explicit upper bound on the error in the adiabatic approximation. We also show that the fixed-point adiabatic search algorithm can be simulated in the gate model with neither loss of the quadratic Grover speedup nor of the fixed-point property. Finally, we discuss natural uses of fixed-point algorithms such as preparation of a relatively prime state and oblivious amplitude amplification.

  12. Adiabatic burst evaporation from bicontinuous nanoporous membranes.

    PubMed

    Ichilmann, Sachar; Rücker, Kerstin; Haase, Markus; Enke, Dirk; Steinhart, Martin; Xue, Longjian

    2015-05-28

    Evaporation of volatile liquids from nanoporous media with bicontinuous morphology and pore diameters of a few 10 nm is an ubiquitous process. For example, such drying processes occur during syntheses of nanoporous materials by sol-gel chemistry or by spinodal decomposition in the presence of solvents as well as during solution impregnation of nanoporous hosts with functional guests. It is commonly assumed that drying is endothermic and driven by non-equilibrium partial pressures of the evaporating species in the gas phase. We show that nearly half of the liquid evaporates in an adiabatic mode involving burst-like liquid-to-gas conversions. During single adiabatic burst evaporation events liquid volumes of up to 10(7) μm(3) are converted to gas. The adiabatic liquid-to-gas conversions occur if air invasion fronts get unstable because of the built-up of high capillary pressures. Adiabatic evaporation bursts propagate avalanche-like through the nanopore systems until the air invasion fronts have reached new stable configurations. Adiabatic cavitation bursts thus compete with Haines jumps involving air invasion front relaxation by local liquid flow without enhanced mass transport out of the nanoporous medium and prevail if the mean pore diameter is in the range of a few 10 nm. The results reported here may help optimize membrane preparation via solvent-based approaches, solution-loading of nanopore systems with guest materials as well as routine use of nanoporous membranes with bicontinuous morphology and may contribute to better understanding of adsorption/desorption processes in nanoporous media.

  13. Adiabatic circuits: converter for static CMOS signals

    NASA Astrophysics Data System (ADS)

    Fischer, J.; Amirante, E.; Bargagli-Stoffi, A.; Schmitt-Landsiedel, D.

    2003-05-01

    Ultra low power applications can take great advantages from adiabatic circuitry. In this technique a multiphase system is used which consists ideally of trapezoidal voltage signals. The input signals to be processed will often come from a function block realized in static CMOS. The static rectangular signals must be converted for the oscillating multiphase system of the adiabatic circuitry. This work shows how to convert the input signals to the proposed pulse form which is synchronized to the appropriate supply voltage. By means of adder structures designed for a 0.13µm technology in a 4-phase system there will be demonstrated, which additional circuits are necessary for the conversion. It must be taken into account whether the data arrive in parallel or serial form. Parallel data are all in one phase and therefore it is advantageous to use an adder structure with a proper input stage, e.g. a Carry Lookahead Adder (CLA). With a serial input stage it is possible to read and to process four signals during one cycle due to the adiabatic 4-phase system. Therefore input signals with a frequency four times higher than the adiabatic clock frequency can be used. This reduces the disadvantage of the slow clock period typical for adiabatic circuits. By means of an 8 bit Ripple Carry Adder (8 bit RCA) the serial reading will be introduced. If the word width is larger than 4 bits the word can be divided in 4 bit words which are processed in parallel. This is the most efficient way to minimize the number of input lines and pads. At the same time a high throughput is achieved.

  14. Adiabatic-nuclei calculations of positron scattering from molecular hydrogen

    NASA Astrophysics Data System (ADS)

    Zammit, Mark C.; Fursa, Dmitry V.; Savage, Jeremy S.; Bray, Igor; Chiari, Luca; Zecca, Antonio; Brunger, Michael J.

    2017-02-01

    The single-center adiabatic-nuclei convergent close-coupling method is used to investigate positron collisions with molecular hydrogen (H2) in the ground and first vibrationally excited states. Cross sections are presented over the energy range from 1 to 1000 eV for elastic scattering, vibrational excitation, total ionization, and the grand total cross section. The present adiabatic-nuclei positron-H2 scattering length is calculated as A =-2.70 a0 for the ground state and A =-3.16 a0 for the first vibrationally excited state. The present elastic differential cross sections are also used to "correct" the low-energy grand total cross-section measurements of the Trento group [A. Zecca et al., Phys. Rev. A 80, 032702 (2009), 10.1103/PhysRevA.80.032702] for the forward-angle-scattering effect. In general, the comparison with experiment is good. By performing convergence studies, we estimate that our Rm=1.448 a0 fixed-nuclei results are converged to within ±5 % for the major scattering integrated cross sections.

  15. Influence of phospholipid composition on self-assembly and energy-transfer efficiency in networks of light-harvesting 2 complexes.

    PubMed

    Sumino, Ayumi; Dewa, Takehisa; Noji, Tomoyasu; Nakano, Yuki; Watanabe, Natsuko; Hildner, Richard; Bösch, Nils; Köhler, Jürgen; Nango, Mamoru

    2013-09-12

    In the photosynthetic membrane of purple bacteria networks of light-harvesting 2 (LH2) complexes capture the sunlight and transfer the excitation energy. In order to investigate the mutual relationship between the supramolecular organization of the pigment-protein complexes and their biological function, the LH2 complexes were reconstituted into three types of phospholipid membranes, consisting of L-α-phosphatidylglycerol (PG), L-α-phosphatidylcholine (PC), and L-α-phosphatidylethanolamine (PE)/PG/cardiolipin (CL). Atomic force microscopy (AFM) revealed that the type of phospholipids had a crucial influence on the clustering tendency of the LH2 complexes increased from PG over PC to PE/PG/CL, where the LH2 complexes formed large, densely packed clusters. Time-resolved spectroscopy uncovered a strong quenching of the LH2 fluorescence that is ascribed to singlet-singlet and singlet-triplet annihilation by an efficient energy transfer between the LH2 complexes in the artificial membrane systems. Quantitative analysis reveals that the intercomplex energy transfer efficiency varies strongly as a function of the morphology of the nanostructure, namely in the order PE/PG/CL > PC > PG, which is in line with the clustering tendency of LH2 observed by AFM. These results suggest a strong influence of the phospholipids on the self-assembly of LH2 complexes into networks and concomitantly on the intercomplex energy transfer efficiency.

  16. Bimolecular recombination reactions: K-adiabatic and K-active forms of the bimolecular master equations and analytic solutions.

    PubMed

    Ghaderi, Nima

    2016-03-28

    Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analytic solutions, i.e., the K-adiabatic and K-active steady-state population distribution function of reactive complexes, g(EJK) and g(EJ), respectively, are derived for the K-adiabatic and K-active master equation cases using properties of inhomogeneous integral equations (Fredholm type). The solutions accommodate arbitrary intermolecular energy transfer models, e.g., the single exponential, double exponential, Gaussian, step-ladder, and near-singularity models. At the high pressure limit, the krec for both the K-adiabatic and K-active master equations reduce, respectively, to the K-adiabatic and K-active bimolecular Rice-Ramsperger-Kassel-Marcus theory (high pressure limit expressions). Ozone and its formation from O + O2 are known to exhibit an adiabatic K. The ratio of the K-adiabatic to the K-active recombination rate constants for ozone formation at the high pressure limit is calculated to be ∼0.9 at 300 K. Results on the temperature and pressure dependence of the recombination rate constants and populations of O3 will be presented elsewhere.

  17. Construction of the adiabatic connection

    NASA Astrophysics Data System (ADS)

    Ernzerhof, Matthias

    1996-12-01

    Two models for the change in the λ-dependent exchange-correlation energy upon atomization ΔExc, λ = Exc λatoms - Exc λmolecule are proposed, where E xc,λ = <ψ λ| V̂ee|λ λ> - ʃ d3r d3r' p(r)p(r')/2|r - r'| . The wavefunction ψλ yields the ground-state density ϱ adn mininizes T̂ + λ V̂ee. These models ( ΔExc,λmodel) make use of the exact Ex and generalized gradient approximations (GGAs) to Exc. The construction of the simplest model is verified by calculating the exact d ΔExc, λ/d λ| λ=0 from density functional pertubation theory and comparing it to d ΔExc, λmodel/d λ| λ=0 . For systems with strong static correlations, explicit inclusion of d ΔExc, λ/d λ| λ=0 further improves the approximation to ΔExc, λ. Atomization energies calculated from ΔExc, λmodel show a significant improvement over GGA.

  18. Adiabatic limit in Abelian Higgs model with application to Seiberg-Witten equations

    NASA Astrophysics Data System (ADS)

    Sergeev, A.

    2017-03-01

    In this paper we deal with the (2 + 1)-dimensional Higgs model governed by the Ginzburg-Landau Lagrangian. The static solutions of this model, called otherwise vortices, are described by the theorem of Taubes. This theorem gives, in particular, an explicit description of the moduli space of vortices (with respect to gauge transforms). However, much less is known about the moduli space of dynamical solutions. A description of slowly moving solutions may be given in terms of the adiabatic limit. In this limit the dynamical Ginzburg-Landau equations reduce to the adiabatic equation coinciding with the Euler equation for geodesics on the moduli space of vortices with respect to the Riemannian metric (called T-metric) determined by the kinetic energy of the model. A similar adiabatic limit procedure can be used to describe approximately solutions of the Seiberg-Witten equations on 4-dimensional symplectic manifolds. In this case the geodesics of T-metric are replaced by the pseudoholomorphic curves while the solutions of Seiberg-Witten equations reduce to the families of vortices defined in the normal planes to the limiting pseudoholomorphic curve. Such families should satisfy a nonlinear ∂-equation which can be considered as a complex analogue of the adiabatic equation. Respectively, the arising pseudoholomorphic curves may be considered as complex analogues of adiabatic geodesics in (2 + 1)-dimensional case. In this sense the Seiberg-Witten model may be treated as a (2 + 1)-dimensional analogue of the (2 + 1)-dimensional Abelian Higgs model2.

  19. Designing Adiabatic Radio Frequency Pulses Using the Shinnar–Le Roux Algorithm

    PubMed Central

    Balchandani, Priti; Pauly, John; Spielman, Daniel

    2010-01-01

    Adiabatic pulses are a special class of radio frequency (RF) pulses that may be used to achieve uniform flip angles in the presence of a nonuniform B1 field. In this work, we present a new, systematic method for designing high-bandwidth (BW), low-peak-amplitude adiabatic RF pulses that utilizes the Shinnar–Le Roux (SLR) algorithm for pulse design. Currently, the SLR algorithm is extensively employed to design nonadiabatic pulses for use in magnetic resonance imaging and spectroscopy. We have adapted the SLR algorithm to create RF pulses that also satisfy the adiabatic condition. By overlaying sufficient quadratic phase across the spectral profile before the inverse SLR transform, we generate RF pulses that exhibit the required spectral characteristics and adiabatic behavior. Application of quadratic phase also distributes the RF energy more uniformly, making it possible to obtain the same spectral BW with lower RF peak amplitude. The method enables the pulse designer to specify spectral profile parameters and the degree of quadratic phase before pulse generation. Simulations and phantom experiments demonstrate that RF pulses designed using this new method behave adiabatically. PMID:20806378

  20. Determination of caloric values of agricultural crops and crop waste by Adiabatic Bomb Calorimetry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Calorific values of agricultural crops and their waste were measured by adiabatic bomb calorimetry. Sustainable farming techniques require that all potential sources of revenue be utilized. A wide variety of biomass is beginning to be used as alternative fuels all over the world. The energy potentia...

  1. Non-adiabatic effect in quantum pumping for a spin-boson system

    NASA Astrophysics Data System (ADS)

    Watanabe, Kota L.; Hayakawa, Hisao

    2014-11-01

    We clarify the role of non-adiabatic effects in quantum pumping for a spin-boson system. When we sinusoidally control the temperatures of two reservoirs with π /2 phase difference, we find that the pumping current strongly depends on the initial condition, and thus, the current deviates from that predicted by the adiabatic treatment. We also analytically obtain the contribution of non-adiabatic effects in the pumping current proportional to Ω ^3, where Ω is the angular frequency of the temperature control. The validity of the analytic expression is verified by our numerical calculation. Moreover, we extend the steady heat fluctuation theorem to the case for slowly modulated temperatures and large transferred energies.

  2. Bending light via adiabatic optical transition in longitudinally modulated photonic lattices.

    PubMed

    Han, Bin; Xu, Lei; Dou, Yiling; Xu, Jingjun; Zhang, Guoquan

    2015-10-29

    Bending light in a controllable way is desired in various applications such as beam steering, navigating and cloaking. Different from the conventional way to bend light by refractive index gradient, transformation optics or special beams through wavefront design such as Airy beams and surface plasmons, we proposed a mechanism to bend light via resonant adiabatic optical transition between Floquet-Bloch (FB) modes from different FB bands in longitudinally modulated photonic lattices. The band structure of longitudinally modulated photonic lattices was calculated by employing the concept of quasi-energy based on the Floquet-Bloch theory, showing the existence of band discontinuities at specific resonant points which cannot be revealed by the coupled-mode theory. Interestingly, different FB bands can be seamlessly connected at these resonant points in longitudinally modulated photonic lattices driven by adiabatically varying the longitudinal modulation period along the propagation direction, which stimulates the adiabatic FB mode transition between different FB bands.

  3. Temperature-Driven and Electrochemical-Potential-Driven Adiabatic Pumping via a Quantum Dot

    NASA Astrophysics Data System (ADS)

    Hasegawa, Masahiro; Kato, Takeo

    2017-02-01

    We investigate adiabatic pumping via a single level quantum dot induced by periodic modulation of thermodynamic variables of reservoirs, i.e., temperatures and electrochemical potentials. We consider the impurity Anderson model and derive analytical formulas for coherent adiabatic charge pumping applicable to the strong dot-reservoir coupling within the first-order perturbation with respect to Coulomb interaction. We show that charge pumping is induced by rectification effect due to delayed response of the quantum dot to time-dependent reservoir parameters. The presence of interaction is necessary because this delayed response rectifies charge current via Coulomb interaction. For temperature-driven charge pumping, one-way pumping is realized regardless of reservoir temperatures when an energy level of the quantum dot locates near the Fermi level. We clarify that this new feature of adiabatic pumping is caused by level broadening effect of the quantum dot due to strong dot-reservoir coupling.

  4. Charge exchange transition probability for collisions between unlike ions and atoms within the adiabatic approximation

    NASA Technical Reports Server (NTRS)

    Xu, Y. J.; Khandelwal, G. S.; Wilson, John W.

    1989-01-01

    A simple formula for the transition probability for electron exchange between unlike ions and atoms is established within the adiabatic approximation by employing the Linear Combination of Atomic Orbitals (LCAO) method. The formula also involves an adiabatic parameter, introduced by Massey, and thus the difficulties arising from the internal energy defect and the adiabatic approximation are avoided. Specific reactions Li(+++) + H to Li(++) + H(+) and Be(4+) + H to Be(3+) + H(+) are considered as examples. The calculated capture cross section results of the present work are compared with the experimental data and with the calculation of other authors over the velocity range of 10(7) cm/sec to 10(8) cm/sec.

  5. Bending light via adiabatic optical transition in longitudinally modulated photonic lattices

    PubMed Central

    Han, Bin; Xu, Lei; Dou, Yiling; Xu, Jingjun; Zhang, Guoquan

    2015-01-01

    Bending light in a controllable way is desired in various applications such as beam steering, navigating and cloaking. Different from the conventional way to bend light by refractive index gradient, transformation optics or special beams through wavefront design such as Airy beams and surface plasmons, we proposed a mechanism to bend light via resonant adiabatic optical transition between Floquet-Bloch (FB) modes from different FB bands in longitudinally modulated photonic lattices. The band structure of longitudinally modulated photonic lattices was calculated by employing the concept of quasi-energy based on the Floquet-Bloch theory, showing the existence of band discontinuities at specific resonant points which cannot be revealed by the coupled-mode theory. Interestingly, different FB bands can be seamlessly connected at these resonant points in longitudinally modulated photonic lattices driven by adiabatically varying the longitudinal modulation period along the propagation direction, which stimulates the adiabatic FB mode transition between different FB bands. PMID:26511890

  6. Quantum-Classical Correspondence of Shortcuts to Adiabaticity

    NASA Astrophysics Data System (ADS)

    Okuyama, Manaka; Takahashi, Kazutaka

    2017-04-01

    We formulate the theory of shortcuts to adiabaticity in classical mechanics. For a reference Hamiltonian, the counterdiabatic term is constructed from the dispersionless Korteweg-de Vries (KdV) hierarchy. Then the adiabatic theorem holds exactly for an arbitrary choice of time-dependent parameters. We use the Hamilton-Jacobi theory to define the generalized action. The action is independent of the history of the parameters and is directly related to the adiabatic invariant. The dispersionless KdV hierarchy is obtained from the classical limit of the KdV hierarchy for the quantum shortcuts to adiabaticity. This correspondence suggests some relation between the quantum and classical adiabatic theorems.

  7. Adiabatic Quantum Simulation of Quantum Chemistry

    NASA Astrophysics Data System (ADS)

    Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán

    2014-10-01

    We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

  8. Ramsey numbers and adiabatic quantum computing.

    PubMed

    Gaitan, Frank; Clark, Lane

    2012-01-06

    The graph-theoretic Ramsey numbers are notoriously difficult to calculate. In fact, for the two-color Ramsey numbers R(m,n) with m, n≥3, only nine are currently known. We present a quantum algorithm for the computation of the Ramsey numbers R(m,n). We show how the computation of R(m,n) can be mapped to a combinatorial optimization problem whose solution can be found using adiabatic quantum evolution. We numerically simulate this adiabatic quantum algorithm and show that it correctly determines the Ramsey numbers R(3,3) and R(2,s) for 5≤s≤7. We then discuss the algorithm's experimental implementation, and close by showing that Ramsey number computation belongs to the quantum complexity class quantum Merlin Arthur.

  9. Shortcuts to adiabaticity from linear response theory

    SciTech Connect

    Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian

    2015-10-23

    A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times.

  10. Shortcuts to adiabaticity from linear response theory

    DOE PAGES

    Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian

    2015-10-23

    A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts tomore » adiabaticity for specific and very short driving times.« less

  11. Adiabatic state preparation study of methylene

    SciTech Connect

    Veis, Libor Pittner, Jiří

    2014-06-07

    Quantum computers attract much attention as they promise to outperform their classical counterparts in solving certain type of problems. One of them with practical applications in quantum chemistry is simulation of complex quantum systems. An essential ingredient of efficient quantum simulation algorithms are initial guesses of the exact wave functions with high enough fidelity. As was proposed in Aspuru-Guzik et al. [Science 309, 1704 (2005)], the exact ground states can in principle be prepared by the adiabatic state preparation method. Here, we apply this approach to preparation of the lowest lying multireference singlet electronic state of methylene and numerically investigate preparation of this state at different molecular geometries. We then propose modifications that lead to speeding up the preparation process. Finally, we decompose the minimal adiabatic state preparation employing the direct mapping in terms of two-qubit interactions.

  12. Adiabatic invariance with first integrals of motion.

    PubMed

    Adib, Artur B

    2002-10-01

    The construction of a microthermodynamic formalism for isolated systems based on the concept of adiabatic invariance is an old but seldom appreciated effort in the literature, dating back at least to P. Hertz [Ann. Phys. (Leipzig) 33, 225 (1910)]. An apparently independent extension of such formalism for systems bearing additional first integrals of motion was recently proposed by Hans H. Rugh [Phys. Rev. E 64, 055101 (2001)], establishing the concept of adiabatic invariance even in such singular cases. After some remarks in connection with the formalism pioneered by Hertz, it will be suggested that such an extension can incidentally explain the success of a dynamical method for computing the entropy of classical interacting fluids, at least in some potential applications where the presence of additional first integrals cannot be ignored.

  13. Trapped Ion Quantum Computation by Adiabatic Passage

    SciTech Connect

    Feng Xuni; Wu Chunfeng; Lai, C. H.; Oh, C. H.

    2008-11-07

    We propose a new universal quantum computation scheme for trapped ions in thermal motion via the technique of adiabatic passage, which incorporates the advantages of both the adiabatic passage and the model of trapped ions in thermal motion. Our scheme is immune from the decoherence due to spontaneous emission from excited states as the system in our scheme evolves along a dark state. In our scheme the vibrational degrees of freedom are not required to be cooled to their ground states because they are only virtually excited. It is shown that the fidelity of the resultant gate operation is still high even when the magnitude of the effective Rabi frequency moderately deviates from the desired value.

  14. Adiabatic quantum simulation of quantum chemistry.

    PubMed

    Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

    2014-10-13

    We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions.

  15. Multiphoton adiabatic passage for atom optics applications

    SciTech Connect

    Demeter, Gabor; Djotyan, Gagik P.

    2009-04-15

    We study the force exerted on two-level atoms by short, counterpropagating laser pulses. When the counterpropagating pulses overlap each other partially, multiphoton adiabatic processes are possible in several configurations, which amplify the force exerted on the atoms. We investigate the practical usefulness of such multiphoton adiabatic transitions for the manipulation of the atoms' mechanical state. In particular, we compare the efficiency of a pair of constant frequency, oppositely detuned laser pulses and that of a pair of frequency-chirped pulses. We also consider the case of prolonged exposure to a sequence of laser pulses for a duration that is comparable to or much larger than the spontaneous lifetime of the atoms. We use numerical methods to calculate the reduction of the force and the heating of the atomic ensemble when spontaneous emission cannot be neglected during the interaction. In addition, we derive simple approximate formulas for the force and the heating, and compare them to the numerical results.

  16. Adiabatic Quantum Simulation of Quantum Chemistry

    PubMed Central

    Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán

    2014-01-01

    We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions. PMID:25308187

  17. Novel latch for adiabatic quantum-flux-parametron logic

    SciTech Connect

    Takeuchi, Naoki Yamanashi, Yuki; Yoshikawa, Nobuyuki; Ortlepp, Thomas

    2014-03-14

    We herein propose the quantum-flux-latch (QFL) as a novel latch for adiabatic quantum-flux-parametron (AQFP) logic. A QFL is very compact and compatible with AQFP logic gates and can be read out in one clock cycle. Simulation results revealed that the QFL operates at 5 GHz with wide parameter margins of more than ±22%. The calculated energy dissipation was only ∼0.1 aJ/bit, which yields a small energy delay product of 20 aJ·ps. We also designed shift registers using QFLs to demonstrate more complex circuits with QFLs. Finally, we experimentally demonstrated correct operations of the QFL and a 1-bit shift register (a D flip-flop)

  18. Crossover from adiabatic to antiadiabatic quantum pumping with dissipation.

    PubMed

    Pellegrini, Franco; Negri, C; Pistolesi, F; Manini, Nicola; Santoro, Giuseppe E; Tosatti, Erio

    2011-08-05

    Quantum pumping, in its different forms, is attracting attention from different fields, from fundamental quantum mechanics, to nanotechnology, to superconductivity. We investigate the crossover of quantum pumping from the adiabatic to the antiadiabatic regime in the presence of dissipation, and find general and explicit analytical expressions for the pumped current in a minimal model describing a system with the topology of a ring forced by a periodic modulation of frequency ω. The solution allows following in a transparent way the evolution of pumped dc current from much smaller to much larger ω values than the other relevant energy scale, the energy splitting introduced by the modulation. We find and characterize a temperature-dependent optimal value of the frequency for which the pumped current is maximal.

  19. Adiabatic charging of nickel-hydrogen batteries

    NASA Technical Reports Server (NTRS)

    Lurie, Chuck; Foroozan, S.; Brewer, Jeff; Jackson, Lorna

    1995-01-01

    Battery management during prelaunch activities has always required special attention and careful planning. The transition from nickel-cadium to nickel-hydrogen batteries, with their high self discharge rate and lower charge efficiency, as well as longer prelaunch scenarios, has made this aspect of spacecraft battery management even more challenging. The AXAF-I Program requires high battery state of charge at launch. The use of active cooling, to ensure efficient charging, was considered and proved to be difficult and expensive. Alternative approaches were evaluated. Optimized charging, in the absence of cooling, appeared promising and was investigated. Initial testing was conducted to demonstrate the feasibility of the 'Adiabatic Charging' approach. Feasibility was demonstrated and additional testing performed to provide a quantitative, parametric data base. The assumption that the battery is in an adiabatic environment during prelaunch charging is a conservative approximation because the battery will transfer some heat to its surroundings by convective air cooling. The amount is small compared to the heat dissipated during battery overcharge. Because the battery has a large thermal mass, substantial overcharge can occur before the cells get too hot to charge efficiently. The testing presented here simulates a true adiabatic environment. Accordingly the data base may be slightly conservative. The adiabatic charge methodology used in this investigation begins with stabilizing the cell at a given starting temperature. The cell is then fully insulated on all sides. Battery temperature is carefully monitored and the charge terminated when the cell temperature reaches 85 F. Charging has been evaluated with starting temperatures from 55 to 75 F.

  20. Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

    2014-03-01

    While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

  1. Aspects of adiabatic population transfer and control

    NASA Astrophysics Data System (ADS)

    Demirplak, Mustafa

    This thesis explores two different questions. The first question we answer is how to restore a given population transfer scenario given that it works efficiently in the adiabatic limit but fails because of lack of intensity and/or short duration. We derive a very simple algorithm to do this and apply it to both toy and realistic models. Two results emerge from this study. While the mathematical existence of the programme is certain it might not always be physically desirable. The restoration of adiabaticity is phase sensitive. The second question that is answered in this thesis is not how to invent new control paradigms, but rather what would happen to them in the presence of stochastic perturbers. We first use a phenomenological model to study the effect of stochastic dephasing on population transfer by stimulated Raman adiabatic passage. The results of this Monte Carlo calculation are qualitatively explained with a perturbation theoretical result in the dressed state basis. The reliability of our phenomenological model is questioned through a more rigorous hybrid quantal-classical simulation of controlled population transfer in HCl in Ar.

  2. Adiabatic graph-state quantum computation

    NASA Astrophysics Data System (ADS)

    Antonio, B.; Markham, D.; Anders, J.

    2014-11-01

    Measurement-based quantum computation (MBQC) and holonomic quantum computation (HQC) are two very different computational methods. The computation in MBQC is driven by adaptive measurements executed in a particular order on a large entangled state. In contrast in HQC the system starts in the ground subspace of a Hamiltonian which is slowly changed such that a transformation occurs within the subspace. Following the approach of Bacon and Flammia, we show that any MBQC on a graph state with generalized flow (gflow) can be converted into an adiabatically driven holonomic computation, which we call adiabatic graph-state quantum computation (AGQC). We then investigate how properties of AGQC relate to the properties of MBQC, such as computational depth. We identify a trade-off that can be made between the number of adiabatic steps in AGQC and the norm of \\dot{H} as well as the degree of H, in analogy to the trade-off between the number of measurements and classical post-processing seen in MBQC. Finally the effects of performing AGQC with orderings that differ from standard MBQC are investigated.

  3. Random matrix model of adiabatic quantum computing

    SciTech Connect

    Mitchell, David R.; Adami, Christoph; Lue, Waynn; Williams, Colin P.

    2005-05-15

    We present an analysis of the quantum adiabatic algorithm for solving hard instances of 3-SAT (an NP-complete problem) in terms of random matrix theory (RMT). We determine the global regularity of the spectral fluctuations of the instantaneous Hamiltonians encountered during the interpolation between the starting Hamiltonians and the ones whose ground states encode the solutions to the computational problems of interest. At each interpolation point, we quantify the degree of regularity of the average spectral distribution via its Brody parameter, a measure that distinguishes regular (i.e., Poissonian) from chaotic (i.e., Wigner-type) distributions of normalized nearest-neighbor spacings. We find that for hard problem instances - i.e., those having a critical ratio of clauses to variables - the spectral fluctuations typically become irregular across a contiguous region of the interpolation parameter, while the spectrum is regular for easy instances. Within the hard region, RMT may be applied to obtain a mathematical model of the probability of avoided level crossings and concomitant failure rate of the adiabatic algorithm due to nonadiabatic Landau-Zener-type transitions. Our model predicts that if the interpolation is performed at a uniform rate, the average failure rate of the quantum adiabatic algorithm, when averaged over hard problem instances, scales exponentially with increasing problem size.

  4. Measurements of the Effect of Adiabat on Shell Decompression in Direct-Drive Implosions on OMEGA

    NASA Astrophysics Data System (ADS)

    Michel, D. T.; Hu, S. X.; Radha, P. B.; Davis, A. K.; Craxton, R. S.; Glebov, V. Yu.; Goncharov, V. N.; Igumenshchev, I. V.; Stoeckl, C.; Froula, D. H.

    2016-10-01

    Measurements of the effect of adiabat (α) on the shell thickness were performed in direct-drive implosions. The maximum in-flight shell thickness was obtained using a novel technique where the outer and inner surfaces of the shell were simultaneously measured using self-emission images of the imploding target. When reducing the shell's adiabat from α = 6 to α = 4.5 , the shell thickness was measured to decrease from 75 μm to 60 μm, but when decreasing the adiabat further (α = 1.8), the shell thickness was measured to increase to 75 μm. The measured shell thickness, shell trajectories, neutron bang time, and neutron yield were reproduced by two-dimensional simulations that include laser imprint, nonlocal thermal transport, cross-beam energy transfer, and first-principles equation-of-state models. These results show that the decompression of the shell measured for low-adiabat implosions was a result of laser imprint. Additional information on the evolution of the density profile was obtained using x-ray radiography. The backlighter was created with six of the 60 OMEGA laser beams, with the pointings and energies of other beams adjusted to maintain a uniform implosion. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  5. Non-adiabatic effects in near-adiabatic mixed-field orientation and alignment

    NASA Astrophysics Data System (ADS)

    Maan, Anjali; Ahlawat, Dharamvir Singh; Prasad, Vinod

    2016-11-01

    We present a theoretical study of the impact of a pair of moderate electric fields tilted an angle with respect to one another on a molecule. As a prototype, we consider a molecule with large rotational constant (with corresponding small rotational period) and moderate dipole moment. Within rigid-rotor approximation, the time-dependent Schrodinger equation is solved using fourth-order Runge-Kutta method. We have analysed that lower rotational states are significantly influenced by variation in pulse durations, the tilt angle between the fields and also on the electric field strengths. We also suggest a control scheme of how the rotational dynamics, orientation and alignment of a molecule can be enhanced by a combination of near-adiabatic pulses in comparision to non-adiabatic or adiabatic pulses.

  6. Observational tests of non-adiabatic Chaplygin gas

    SciTech Connect

    Carneiro, S.; Pigozzo, C. E-mail: cpigozzo@ufba.br

    2014-10-01

    In a previous paper [1] it was shown that any dark sector model can be mapped into a non-adiabatic fluid formed by two interacting components, one with zero pressure and the other with equation-of-state parameter ω = -1. It was also shown that the latter does not cluster and, hence, the former is identified as the observed clustering matter. This guarantees that the dark matter power spectrum does not suffer from oscillations or instabilities. It applies in particular to the generalised Chaplygin gas, which was shown to be equivalent to interacting models at both background and perturbation levels. In the present paper we test the non-adiabatic Chaplygin gas against the Hubble diagram of type Ia supernovae, the position of the first acoustic peak in the anisotropy spectrum of the cosmic microwave background and the linear power spectrum of large scale structures. We consider two different compilations of SNe Ia, namely the Constitution and SDSS samples, both calibrated with the MLCS2k2 fitter, and for the power spectrum we use the 2dFGRS catalogue. The model parameters to be adjusted are the present Hubble parameter, the present matter density and the Chaplygin gas parameter α. The joint analysis best fit gives α ≈ - 0.5, which corresponds to a constant-rate energy flux from dark energy to dark matter, with the dark energy density decaying linearly with the Hubble parameter. The ΛCDM model, equivalent to α = 0, stands outside the 3σ confidence interval.

  7. Preparation and detection of magnetic quantum phases in optical superlattices.

    PubMed

    Rey, A M; Gritsev, V; Bloch, I; Demler, E; Lukin, M D

    2007-10-05

    We describe a novel approach to prepare, detect, and characterize magnetic quantum phases in ultracold spinor atoms loaded in optical superlattices. Our technique makes use of singlet-triplet spin manipulations in an array of isolated double-well potentials in analogy to recently demonstrated control in quantum dots. We also discuss the many-body singlet-triplet spin dynamics arising from coherent coupling between nearest neighbor double wells and derive an effective description for such systems. We use it to study the generation of complex magnetic states by adiabatic and nonequilibrium dynamics.

  8. Vibrational dynamics of the bifluoride ion. II. Adiabatic separation and proton dynamics

    NASA Astrophysics Data System (ADS)

    Epa, V. C.; Thorson, W. R.

    1990-01-01

    Vibrational dynamics of the bifluoride ion FHF-, which exhibits strongly anharmonic and nonseparable vibrations, is studied using the extended ab initio model potential surface described in the first paper of this series. Adiabatic separation of the proton motion from the F-F (ν1) motion forms a zero-order basis for description, although strong coupling of adiabatic states by the ν1 motion is important in higher vibrational levels and must be considered to understand the spectrum. The adiabatic protonic eigenstates at F-F separations R from 3.75 to 6.40 a.u. have been determined using the self-consistent field approximation in prolate spheroidal coordinates to provide a basis set for configuration interaction expansion of the exact eigenstates. 78 SCF eigenstates (21 σg, 21 σu, 21 πu, and 15 πg) were computed by ``exact'' numerical solution of the SCF equations. The adiabatic CI eigenstates are shown to be converged in energy to better than 1.0 cm-1 for the ground state of each symmetry type and usually better than 10 cm-1 for the lowest three to five states, and pass critical tests of accuracy such as the Hellmann-Feynman theorem. The resulting CI potential energy curves closely resemble corresponding SCF energy curves and justify the concept of mode separation even in this very anharmonic system. The adiabatic CI potential energy curves explain most aspects of the dynamics relevant to the IR and Raman spectra of FHF- (e.g., in KHF2), and calculations of ν1 dynamics within the adiabatic approximation suffice to assign most of the observed IR spectrum of KHF2(s) (to about 6000 cm-1). States corresponding qualitatively to modal overtone and combination levels such as 3ν2 and (ν2+2ν3) however exhibit avoided crossings in the neighborhood of the equilibrium configuration and ``Fermi resonance'' involving interactions of two or more such adiabatic states via the ν1 motion must be treated by close-coupling to predict both frequencies and intensities in the

  9. Investigating the adiabatic beam grouping at the NICA accelerator complex

    NASA Astrophysics Data System (ADS)

    Brovko, O. I.; Butenko, A. V.; Grebentsov, A. Yu.; Eliseev, A. V.; Meshkov, I. N.; Svetov, A. L.; Sidorin, A. O.; Slepnev, V. M.

    2016-12-01

    The NICA complex comprises the Booster and Nuclotron synchrotrons for accelerating particle beams to the required energy and the Collider machine, in which particle collisions are investigated. The experimental heavy-ion program deals with ions up to Au+79. The light-ion program deals with polarized deuterons and protons. Grouping of a beam coasting in an ion chamber is required in many parts of the complex. Beam grouping may effectively increase the longitudinal emittance and particle losses. To avoid these negative effects, various regimes of adiabatic grouping have been simulated and dedicated experiments with a deuteron beam have been conducted at the Nuclotron machine. As a result, we are able to construct and optimize the beam-grouping equipment, which provides a capture efficiency near 100% either retaining or varying the harmonic multiplicity of the HF system.

  10. Adiabatic approximation for the Rabi model with broken inversion symmetry

    NASA Astrophysics Data System (ADS)

    Shen, Li-Tuo; Yang, Zhen-Biao; Wu, Huai-Zhi

    2017-01-01

    We study the properties and behavior of the Rabi model with broken inversion symmetry. Using an adiabatic approximation approach, we explore the high-frequency qubit and oscillator regimes, and obtain analytical solutions for the qubit-oscillator system. We demonstrate that, due to broken inversion symmetry, the positions of two potentials and zero-point energies in the oscillators become asymmetric and have a quadratic dependence on the mean dipole moments within the high-frequency oscillator regime. Furthermore, we find that there is a critical point above which the qubit-oscillator system becomes unstable, and the position of this critical point has a quadratic dependence on the mean dipole moments within the high-frequency qubit regime. Finally, we verify this critical point based on the method of semiclassical approximation.

  11. Adiabatic demagnetization refrigerator for space use

    NASA Technical Reports Server (NTRS)

    Serlemitsos, A. T.; Warner, B. A.; Castles, S.; Breon, S. R.; San Sebastian, M.; Hait, T.

    1990-01-01

    An Adiabatic Demagnetization Refrigerator (ADR) for space use is under development at NASA's Goddard Space Flight Center (GSFC). The breadboard ADR operated at 100 mK for 400 minutes. Some significant changes to that ADR, designed to eliminate shortcomings revealed during tests, are reported. To increase thermal contact, the ferric ammonium sulfate crystals were grown directly on gold-plated copper wires which serve as the thermal bus. The thermal link to the X-ray sensors was also markedly improved. To speed up the testing required to determine the best design parameters for the gas gap heat switch, the new heat switch has a modular design and is easy to disassemble.

  12. Shortcuts to adiabaticity for quantum annealing

    NASA Astrophysics Data System (ADS)

    Takahashi, Kazutaka

    2017-01-01

    We study the Ising Hamiltonian with a transverse field term to simulate the quantum annealing. Using shortcuts to adiabaticity, we design the time dependence of the Hamiltonian. The dynamical invariant is obtained by the mean-field ansatz, and the Hamiltonian is designed by the inverse engineering. We show that the time dependence of physical quantities such as the magnetization is independent of the speed of the Hamiltonian variation in the infinite-range model. We also show that rotating transverse magnetic fields are useful to achieve the ideal time evolution.

  13. Phase avalanches in near-adiabatic evolutions

    SciTech Connect

    Vertesi, T.; Englman, R.

    2006-02-15

    In the course of slow, nearly adiabatic motion of a system, relative changes in the slowness can cause abrupt and high magnitude phase changes, ''phase avalanches,'' superimposed on the ordinary geometric phases. The generality of this effect is examined for arbitrary Hamiltonians and multicomponent (>2) wave packets and is found to be connected (through the Blaschke term in the theory of analytic signals) to amplitude zeros in the lower half of the complex time plane. Motion on a nonmaximal circle on the Poincare-sphere suppresses the effect. A spectroscopic transition experiment can independently verify the phase-avalanche magnitudes.

  14. Decoherence in a scalable adiabatic quantum computer

    SciTech Connect

    Ashhab, S.; Johansson, J. R.; Nori, Franco

    2006-11-15

    We consider the effects of decoherence on Landau-Zener crossings encountered in a large-scale adiabatic-quantum-computing setup. We analyze the dependence of the success probability--i.e., the probability for the system to end up in its new ground state--on the noise amplitude and correlation time. We determine the optimal sweep rate that is required to maximize the success probability. We then discuss the scaling of decoherence effects with increasing system size. We find that those effects can be important for large systems, even if they are small for each of the small building blocks.

  15. Cavity-state preparation using adiabatic transfer

    NASA Astrophysics Data System (ADS)

    Larson, Jonas; Andersson, Erika

    2005-05-01

    We show how to prepare a variety of cavity field states for multiple cavities. The state preparation technique used is related to the method of stimulated adiabatic Raman passage. The cavity modes are coupled by atoms, making it possible to transfer an arbitrary cavity field state from one cavity to another and also to prepare nontrivial cavity field states. In particular, we show how to prepare entangled states of two or more cavities, such as an Einstein-Podolsky-Rosen state and a W state, as well as various entangled superpositions of coherent states in different cavities, including Schrödinger cat states. The theoretical considerations are supported by numerical simulations.

  16. Generalized Ramsey numbers through adiabatic quantum optimization

    NASA Astrophysics Data System (ADS)

    Ranjbar, Mani; Macready, William G.; Clark, Lane; Gaitan, Frank

    2016-09-01

    Ramsey theory is an active research area in combinatorics whose central theme is the emergence of order in large disordered structures, with Ramsey numbers marking the threshold at which this order first appears. For generalized Ramsey numbers r( G, H), the emergent order is characterized by graphs G and H. In this paper we: (i) present a quantum algorithm for computing generalized Ramsey numbers by reformulating the computation as a combinatorial optimization problem which is solved using adiabatic quantum optimization; and (ii) determine the Ramsey numbers r({{T}}m,{{T}}n) for trees of order m,n = 6,7,8, most of which were previously unknown.

  17. Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.

    PubMed

    Grofe, Adam; Qu, Zexing; Truhlar, Donald G; Li, Hui; Gao, Jiali

    2017-03-14

    We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.

  18. Generating shortcuts to adiabaticity in quantum and classical dynamics

    NASA Astrophysics Data System (ADS)

    Jarzynski, Christopher

    2013-10-01

    Transitionless quantum driving achieves adiabatic evolution in a hurry, using a counterdiabatic Hamiltonian to stifle nonadiabatic transitions. Here this shortcut to adiabaticity is cast in terms of a generator of adiabatic transport. This yields a classical analog of transitionless driving, and provides a strategy for constructing quantal counterdiabatic Hamiltonians. As an application of this framework, exact classical and quantal counterdiabatic terms are obtained for a particle in a box and for even-power-law potentials in one degree of freedom.

  19. Thermodynamics Analysis of Refinery Sludge Gasification in Adiabatic Updraft Gasifier

    PubMed Central

    Ahmed, Reem; Sinnathambi, Chandra M.; Eldmerdash, Usama; Subbarao, Duvvuri

    2014-01-01

    Limited information is available about the thermodynamic evaluation for biomass gasification process using updraft gasifier. Therefore, to minimize errors, the gasification of dry refinery sludge (DRS) is carried out in adiabatic system at atmospheric pressure under ambient air conditions. The objectives of this paper are to investigate the physical and chemical energy and exergy of product gas at different equivalent ratios (ER). It will also be used to determine whether the cold gas, exergy, and energy efficiencies of gases may be maximized by using secondary air injected to gasification zone under various ratios (0, 0.5, 1, and 1.5) at optimum ER of 0.195. From the results obtained, it is indicated that the chemical energy and exergy of producer gas are magnified by 5 and 10 times higher than their corresponding physical values, respectively. The cold gas, energy, and exergy efficiencies of DRS gasification are in the ranges of 22.9–55.5%, 43.7–72.4%, and 42.5–50.4%, respectively. Initially, all 3 efficiencies increase until they reach a maximum at the optimum ER of 0.195; thereafter, they decline with further increase in ER values. The injection of secondary air to gasification zone is also found to increase the cold gas, energy, and exergy efficiencies. A ratio of secondary air to primary air of 0.5 is found to be the optimum ratio for all 3 efficiencies to reach the maximum values. PMID:24672368

  20. Thermodynamics analysis of refinery sludge gasification in adiabatic updraft gasifier.

    PubMed

    Ahmed, Reem; Sinnathambi, Chandra M; Eldmerdash, Usama; Subbarao, Duvvuri

    2014-01-01

    Limited information is available about the thermodynamic evaluation for biomass gasification process using updraft gasifier. Therefore, to minimize errors, the gasification of dry refinery sludge (DRS) is carried out in adiabatic system at atmospheric pressure under ambient air conditions. The objectives of this paper are to investigate the physical and chemical energy and exergy of product gas at different equivalent ratios (ER). It will also be used to determine whether the cold gas, exergy, and energy efficiencies of gases may be maximized by using secondary air injected to gasification zone under various ratios (0, 0.5, 1, and 1.5) at optimum ER of 0.195. From the results obtained, it is indicated that the chemical energy and exergy of producer gas are magnified by 5 and 10 times higher than their corresponding physical values, respectively. The cold gas, energy, and exergy efficiencies of DRS gasification are in the ranges of 22.9-55.5%, 43.7-72.4%, and 42.5-50.4%, respectively. Initially, all 3 efficiencies increase until they reach a maximum at the optimum ER of 0.195; thereafter, they decline with further increase in ER values. The injection of secondary air to gasification zone is also found to increase the cold gas, energy, and exergy efficiencies. A ratio of secondary air to primary air of 0.5 is found to be the optimum ratio for all 3 efficiencies to reach the maximum values.

  1. Numerical simulations of solar spicules: Adiabatic and non-adiabatic studies

    NASA Astrophysics Data System (ADS)

    Kuźma, B.; Murawski, K.; Zaqarashvili, T. V.; Konkol, P.; Mignone, A.

    2017-01-01

    Aims: We aim to study the formation and evolution of solar spicules using numerical simulations of a vertical velocity pulse that is launched from the upper chromosphere. Methods: With the use of the PLUTO code, we numerically solved adiabatic and non-adiabatic magnetohydrodynamic (MHD) equations in 2D cylindrical geometry. We followed the evolution of spicules triggered by pulses that are launched in a vertical velocity component from the upper chromosphere. Then we compared the results obtained with and without non-adiabatic terms in the MHD equations. Results: Our numerical results reveal that the velocity pulse is steepened into a shock that propagates upward into the corona. The chromospheric cold and dense plasma follows the shock and rises into the corona with the mean speed of 20-25 km s-1. The nonlinear wake behind the pulse in the stratified atmosphere leads to quasi-periodic rebound shocks, which lead to quasi-periodic rising of chromospheric plasma into the corona with a period close to the acoustic cut-off period of the chromosphere. We found that the effect of non-adiabatic terms on spicule evolution is minor; the general properties of spicules such as their heights and rising-time remain slightly affected by these terms. Conclusions: In the framework of the axisymmetric model we devised, we show that the solar spicules can be triggered by the vertical velocity pulses, and thermal conduction and radiative cooling terms do not exert any significant influence on the dynamics of these spicules.

  2. On the Role of Prior Probability in Adiabatic Quantum Algorithms

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Lu, Songfeng; Yang, Liping

    2016-03-01

    In this paper, we study the role of prior probability on the efficiency of quantum local adiabatic search algorithm. The following aspects for prior probability are found here: firstly, only the probabilities of marked states affect the running time of the adiabatic evolution; secondly, the prior probability can be used for improving the efficiency of the adiabatic algorithm; thirdly, like the usual quantum adiabatic evolution, the running time for the case of multiple solution states where the number of marked elements are smaller enough than the size of the set assigned that contains them can be significantly bigger than that of the case where the assigned set only contains all the marked states.

  3. Adiabatic following for a three-state quantum system

    NASA Astrophysics Data System (ADS)

    Huang, Wei; Shore, Bruce W.; Rangelov, Andon; Kyoseva, Elica

    2017-01-01

    Adiabatic time-evolution - found in various forms of adiabatic following and adiabatic passage - is often advantageous for controlled manipulation of quantum systems due to its insensitivity to deviations in the pulse shapes and timings. In this paper we discuss controlled adiabatic evolution of a three-state quantum system, a natural advance to the widespread use of two-state systems in numerous contemporary applications. We discuss, and illustrate, not only possibilities for population transfer but also for creating, with prescribed relative phase, 50:50 superpositions of two Zeeman sublevels in a letter-vee coupling linkage.

  4. Adiabatic approximation via hodograph translation and zero-curvature equations

    NASA Astrophysics Data System (ADS)

    Karasev, M. V.

    2014-04-01

    For quantum as well classical slow-fast systems, we develop a general method which allows one to compute the adiabatic invariant (approximate integral of motion), its symmetries, the adiabatic guiding center coordinates and the effective scalar Hamiltonian in all orders of a small parameter. The scheme does not exploit eigenvectors or diagonalization, but is based on the ideas of isospectral deformation and zero-curvature equations, where the role of "time" is played by the adiabatic (quantization) parameter. The algorithm includes the construction of the zero-curvature adiabatic connection and its splitting generated by averaging up to an arbitrary order in the small parameter.

  5. Temperature gradients due to adiabatic plasma expansion in a magnetic nozzle

    NASA Astrophysics Data System (ADS)

    Sheehan, J. P.; Longmier, B. W.; Bering, E. A.; Olsen, C. S.; Squire, J. P.; Ballenger, M. G.; Carter, M. D.; Cassady, L. D.; Díaz, F. R. Chang; Glover, T. W.; Ilin, A. V.

    2014-08-01

    A mechanism for ambipolar ion acceleration in a magnetic nozzle is proposed. The plasma is adiabatic (i.e., does not exchange energy with its surroundings) in the diverging section of a magnetic nozzle so any energy lost by the electrons must be transferred to the ions via the electric field. Fluid theory indicates that the change in plasma potential is proportional to the change in average electron energy. These predictions were compared to measurements in the VX-200 experiment which has conditions conducive to ambipolar ion acceleration. A planar Langmuir probe was used to measure the plasma potential, electron density, and electron temperature for a range of mass flow rates and power levels. Axial profiles of those parameters were also measured, showing consistency with the adiabatic ambipolar fluid theory.

  6. Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene

    SciTech Connect

    Nguyen, M.T.; Matus, M.H.; Lester Jr, W.A.; Dixon, David A.

    2007-06-28

    Heats of formation of the lowest triplet state of ethylene and the ground triplet state of ethylidene have been predicted by high level electronic structure calculations. Total atomization energies obtained from coupled-cluster CCSD(T) energies extrapolated to the complete basis set limit using correlation consistent basis sets (CBS), plus additional corrections predict the following heats of formation in kcal/mol: Delta H0f(C2H4,3A1) = 80.1 at 0 K and 78.5 at 298 K, and Delta H0f(CH3CH,3A") = 86.8 at 0 K and 85.1 at 298 K, with an error of less than +-1.0 kcal/mol. The vertical and adiabatic singlet-triplet separation energies of ethylene were calculated as Delta ES-T,vert = 104.1 and Delta ES-T,adia = 65.8 kcal/mol. These results are in excellent agreement with recent quantum Monte Carlo (DMC) values of 103.5 +- 0.3 and 66.4 +- 0.3 kcal/mol. Both sets of computational values differ from the experimental estimate of 58 +- 3 kcal/mol for the adiabatic splitting. The computed singlet-triplet gap at 0 K for acetylene is Delta ES-T,adia(C2H2) = 90.5 kcal/mol, which is in notable disagreement with the experimental value of 82.6 kcal/mol. The heat of formation of the triplet is Delta H0f(C2H2,3B2) = 145.3 kcal/mol. There is a systematic underestimation of the singlet-triplet gaps in recent photodecomposition experiments by ~;;7 to 8 kcal/mol. For vinylidene, we predict Delta H0f(H2CC,1A1) = 98.8 kcal/mol at 298 K (exptl. 100.3 +- 4.0), Delta H0f(H2CC,3B2) = 146.2 at 298 K, and an energy gap Delta ES-T-adia(H2CC) = 47.7 kcal/mol.

  7. Quantum Adiabatic Algorithms and Large Spin Tunnelling

    NASA Technical Reports Server (NTRS)

    Boulatov, A.; Smelyanskiy, V. N.

    2003-01-01

    We provide a theoretical study of the quantum adiabatic evolution algorithm with different evolution paths proposed in this paper. The algorithm is applied to a random binary optimization problem (a version of the 3-Satisfiability problem) where the n-bit cost function is symmetric with respect to the permutation of individual bits. The evolution paths are produced, using the generic control Hamiltonians H (r) that preserve the bit symmetry of the underlying optimization problem. In the case where the ground state of H(0) coincides with the totally-symmetric state of an n-qubit system the algorithm dynamics is completely described in terms of the motion of a spin-n/2. We show that different control Hamiltonians can be parameterized by a set of independent parameters that are expansion coefficients of H (r) in a certain universal set of operators. Only one of these operators can be responsible for avoiding the tunnelling in the spin-n/2 system during the quantum adiabatic algorithm. We show that it is possible to select a coefficient for this operator that guarantees a polynomial complexity of the algorithm for all problem instances. We show that a successful evolution path of the algorithm always corresponds to the trajectory of a classical spin-n/2 and provide a complete characterization of such paths.

  8. Accurate Variational Description of Adiabatic Quantum Optimization

    NASA Astrophysics Data System (ADS)

    Carleo, Giuseppe; Bauer, Bela; Troyer, Matthias

    Adiabatic quantum optimization (AQO) is a quantum computing protocol where a system is driven by a time-dependent Hamiltonian. The initial Hamiltonian has an easily prepared ground-state and the final Hamiltonian encodes some desired optimization problem. An adiabatic time evolution then yields a solution to the optimization problem. Several challenges emerge in the theoretical description of this protocol: on one hand, the exact simulation of quantum dynamics is exponentially complex in the size of the optimization problem. On the other hand, approximate approaches such as tensor network states (TNS) are limited to small instances by the amount of entanglement that can be encoded. I will present here an extension of the time-dependent Variational Monte Carlo approach to problems in AQO. This approach is based on a general class of (Jastrow-Feenberg) entangled states, whose parameters are evolved in time according to a stochastic variational principle. We demonstrate this approach for optimization problems of the Ising spin-glass type. A very good accuracy is achieved when compared to exact time-dependent TNS on small instances. We then apply this approach to larger problems, and discuss the efficiency of the quantum annealing scheme in comparison with its classical counterpart.

  9. The formation of multiple adiabatic shear bands

    NASA Astrophysics Data System (ADS)

    Zhou, F.; Wright, T. W.; Ramesh, K. T.

    2006-07-01

    In a previous paper, Zhou et al. [2006. A numerical methodology for investigating adiabatic shear band formation. J. Mech. Phys. Solids, 54, 904-926] developed a numerical method for analyzing one-dimensional deformation of thermoviscoplastic materials. The method uses a second order algorithm for integration along characteristic lines, and computes the plastic flow after complete localization with high resolution and efficiency. We apply this numerical scheme to analyze localization in a thermoviscoplastic material where multiple shear bands are allowed to form at random locations in a large specimen. As a shear band develops, it unloads neighboring regions and interacts with other bands. Beginning with a random distribution of imperfections, which might be imagined as arising qualitatively from the microstructure, we obtain the average spacing of shear bands through calculations and compare our results with previously existing theoretical estimates. It is found that the spacing between nucleating shear bands follows the perturbation theory due to Wright and Ockendon [1996. A scaling law for the effect of inertia on the formation of adiabatic shear bands. Int. J. Plasticity 12, 927-934], whereas the spacing between mature shear bands is closer to that predicted by the momentum diffusion theory of Grady and Kipp [1987. The growth of unstable thermoplastic shear with application to steady-wave shock compression in solids. J. Mech. Phys. Solids 35, 95-119]. Scaling laws for the dependence of band spacing on material parameters differ in many respects from either theory.

  10. Adiabatic effects of electrons and ions on electro-acoustic solitary waves in an adiabatic dusty plasma

    NASA Astrophysics Data System (ADS)

    Tanjia, Fatema; Mamun, A. A.

    2009-02-01

    A dusty plasma consisting of negatively charged cold dust, adiabatic hot ions, and inertia-less adiabatic hot electrons has been considered. The adiabatic effects of electrons and ions on the basic properties of electro-acoustic solitary waves associated with different types of electro-acoustic (viz. ion-acoustic (IA), dust ion-acoustic (DIA), and dust acoustic (DA)) waves are thoroughly investigated by the reductive perturbation method. It is found that the basic properties of the IA, DIA, and DA waves are significantly modified by the adiabatic effects of ions and inertia-less electrons. The implications of our results in space and laboratory dusty plasmas are briefly discussed.

  11. Sensitivity of inertial confinement fusion hot spot properties to the deuterium-tritium fuel adiabat

    SciTech Connect

    Melvin, J.; Lim, H.; Rana, V.; Glimm, J.; Cheng, B.; Sharp, D. H.; Wilson, D. C.

    2015-02-15

    We determine the dependence of key Inertial Confinement Fusion (ICF) hot spot simulation properties on the deuterium-tritium fuel adiabat, here modified by addition of energy to the cold shell. Variation of this parameter reduces the simulation to experiment discrepancy in some, but not all, experimentally inferred quantities. Using simulations with radiation drives tuned to match experimental shots N120321 and N120405 from the National Ignition Campaign (NIC), we carry out sets of simulations with varying amounts of added entropy and examine the sensitivities of important experimental quantities. Neutron yields, burn widths, hot spot densities, and pressures follow a trend approaching their experimentally inferred quantities. Ion temperatures and areal densities are sensitive to the adiabat changes, but do not necessarily converge to their experimental quantities with the added entropy. This suggests that a modification to the simulation adiabat is one of, but not the only explanation of the observed simulation to experiment discrepancies. In addition, we use a theoretical model to predict 3D mix and observe a slight trend toward less mixing as the entropy is enhanced. Instantaneous quantities are assessed at the time of maximum neutron production, determined dynamically within each simulation. These trends contribute to ICF science, as an effort to understand the NIC simulation to experiment discrepancy, and in their relation to the high foot experiments, which features a higher adiabat in the experimental design and an improved neutron yield in the experimental results.

  12. Sensitivity of inertial confinement fusion hot spot properties to the deuterium-tritium fuel adiabat

    NASA Astrophysics Data System (ADS)

    Melvin, J.; Lim, H.; Rana, V.; Cheng, B.; Glimm, J.; Sharp, D. H.; Wilson, D. C.

    2015-02-01

    We determine the dependence of key Inertial Confinement Fusion (ICF) hot spot simulation properties on the deuterium-tritium fuel adiabat, here modified by addition of energy to the cold shell. Variation of this parameter reduces the simulation to experiment discrepancy in some, but not all, experimentally inferred quantities. Using simulations with radiation drives tuned to match experimental shots N120321 and N120405 from the National Ignition Campaign (NIC), we carry out sets of simulations with varying amounts of added entropy and examine the sensitivities of important experimental quantities. Neutron yields, burn widths, hot spot densities, and pressures follow a trend approaching their experimentally inferred quantities. Ion temperatures and areal densities are sensitive to the adiabat changes, but do not necessarily converge to their experimental quantities with the added entropy. This suggests that a modification to the simulation adiabat is one of, but not the only explanation of the observed simulation to experiment discrepancies. In addition, we use a theoretical model to predict 3D mix and observe a slight trend toward less mixing as the entropy is enhanced. Instantaneous quantities are assessed at the time of maximum neutron production, determined dynamically within each simulation. These trends contribute to ICF science, as an effort to understand the NIC simulation to experiment discrepancy, and in their relation to the high foot experiments, which features a higher adiabat in the experimental design and an improved neutron yield in the experimental results.

  13. Shortcuts to adiabaticity in classical and quantum processes for scale-invariant driving

    NASA Astrophysics Data System (ADS)

    Deffner, Sebastian; Jarzynski, Christopher; Del Campo, Adolfo

    2014-03-01

    All real physical processes in classical as well as in quantum devices operate in finite-time. For most applications, however, adiabatic, i.e. infinitely-slow processes, are more favorable, as these do not cause unwanted, parasitic excitations. A shortcut to adiabaticity is a driving protocol which reproduces in a short time the same final state that would result from an adiabatic process. A particular powerful technique to engineer such shortcuts is transitionless quantum driving by means of counterdiabatic fields. However, determining closed form expressions for the counterdiabatic field has generally proven to be a daunting task. In this paper, we introduce a novel approach, with which we find the explicit form of the counterdiabatic driving field in arbitrary scale-invariant dynamical processes, encompassing expansions and transport. Our approach originates in the formalism of generating functions, and unifies previous approaches independently developed for classical and quantum systems. We show how this new approach allows to design shortcuts to adiabaticity for a large class of classical and quantum, single-particle, non-linear, and many-body systems. SD and CJ acknowledge support from the National Science Foundation (USA) under grant DMR-1206971. This research is further supported by the U.S Department of Energy through the LANL/LDRD Program and a LANL J. Robert Oppenheimer fellowship (AdC).

  14. Accurate ab initio-based adiabatic global potential energy surface for the 2{sup 2}A″ state of NH{sub 2} by extrapolation to the complete basis set limit

    SciTech Connect

    Li, Y. Q.; Ma, F. C.; Sun, M. T.

    2013-10-21

    A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N({sup 2}D) + H{sub 2} reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N({sup 2}D)+H{sub 2}(X{sup 1}Σ{sub g}{sup +})(ν=0,j=0)→NH(a{sup 1}Δ)+H({sup 2}S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.

  15. A harmonic adiabatic approximation to calculate highly excited vibrational levels of ``floppy molecules''

    NASA Astrophysics Data System (ADS)

    Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier

    2001-04-01

    The harmonic adiabatic approximation (HADA), an efficient and accurate quantum method to calculate highly excited vibrational levels of molecular systems, is presented. It is well-suited to applications to "floppy molecules" with a rather large number of atoms (N>3). A clever choice of internal coordinates naturally suggests their separation into active, slow, or large amplitude coordinates q', and inactive, fast, or small amplitude coordinates q″, which leads to an adiabatic (or Born-Oppenheimer-type) approximation (ADA), i.e., the total wave function is expressed as a product of active and inactive total wave functions. However, within the framework of the ADA, potential energy data concerning the inactive coordinates q″ are required. To reduce this need, a minimum energy domain (MED) is defined by minimizing the potential energy surface (PES) for each value of the active variables q', and a quadratic or harmonic expansion of the PES, based on the MED, is used (MED harmonic potential). In other words, the overall picture is that of a harmonic valley about the MED. In the case of only one active variable, we have a minimum energy path (MEP) and a MEP harmonic potential. The combination of the MED harmonic potential and the adiabatic approximation (harmonic adiabatic approximation: HADA) greatly reduces the size of the numerical computations, so that rather large molecules can be studied. In the present article however, the HADA is applied to our benchmark molecule HCN/CNH, to test the validity of the method. Thus, the HADA vibrational energy levels are compared and are in excellent agreement with the ADA calculations (adiabatic approximation with the full PES) of Light and Bačić [J. Chem. Phys. 87, 4008 (1987)]. Furthermore, the exact harmonic results (exact calculations without the adiabatic approximation but with the MEP harmonic potential) are compared to the exact calculations (without any sort of approximation). In addition, we compare the densities of

  16. Adiabatic Phase Mixing and Fast Electron Heating in Thin current Sheet

    NASA Astrophysics Data System (ADS)

    Che, H.; Drake, J. F.; Swisdak, M. M.; Goldstein, M. L.

    2012-12-01

    Using particle-in-cell simulations and kinetic theory, it's found that strong Buneman instability develop non-linearly in thin current layer form in plasma with Ω e/ω pe< 1. The Buneman instability produces strong electric field and fast phase mixing which leads to the increase of electron temperature by more than a factor of 10 in a few tens of electron gyro-periods. The resonance of wave-particles feeds waves with particle's kinetic energy and causes the growth of waves and strong trapping of electrons at a large velocity range. We discovered it is the adiabatic movement of trapped electrons produce fast phase mixing when the particle's bounce rate is much larger than the growth and decay rate of waves. The adiabatic movement effectively exchange energy between particles and waves and redistribute the energy from high velocity electrons to low energy electrons with the assistance of the non-adiabatic crossing of separatrix of electron holes. The implications of the results for reconnection are being explored.

  17. A Modified Adiabatic Quantum Algorithm for Evaluation of Boolean Functions

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Lu, Songfeng; Liu, Fang

    2015-09-01

    In this paper, we propose a modified construction of the quantum adiabatic algorithm for Boolean functions studied by M. Andrecut et al. [13, 14]. Our algorithm has the time complexity O(1) for the evaluation of Boolean functions, without additional computational cost of implementing the driving Hamiltonian, which is required by the adiabatic evolution described in [13, 14].

  18. The Adiabatic Invariance of the Action Variable in Classical Dynamics

    ERIC Educational Resources Information Center

    Wells, Clive G.; Siklos, Stephen T. C.

    2007-01-01

    We consider one-dimensional classical time-dependent Hamiltonian systems with quasi-periodic orbits. It is well known that such systems possess an adiabatic invariant which coincides with the action variable of the Hamiltonian formalism. We present a new proof of the adiabatic invariance of this quantity and illustrate our arguments by means of…

  19. Kinetic Theory Derivation of the Adiabatic Law for Ideal Gases.

    ERIC Educational Resources Information Center

    Sobel, Michael I.

    1980-01-01

    Discusses how the adiabatic law for ideal gases can be derived from the assumption of a Maxwell-Boltzmann (or any other) distribution of velocities--in contrast to the usual derivations from thermodynamics alone, and the higher-order effect that leads to one-body viscosity. An elementary derivation of the adiabatic law is given. (Author/DS)

  20. Transition time of nonlinear Landau-Zener model in adiabatic limit

    NASA Astrophysics Data System (ADS)

    Liu, Xuan-Zuo; Tian, Dong-Ping; Chong, Bo

    2016-06-01

    The impact of nonlinear interaction on the loop structure of lower energy level and on the time evolution curve of canonical momentum which corresponds to the lower eigenstate are analyzed respectively. We find that the curve changes from single-valued to multi-valued as nonlinear interaction grows. The fascinating part is that the time range delimited by turning points in the loop of energy level and the period between two inflexion points on the multi-valued part of the evolution curve of canonical momentum are the same. Therefore, we propose a characteristic time in the transition process of nonlinear Landau-Zener model in adiabatic limit. Last, the physical meaning of the transition time as a measure of how much time the system experiences a structural change which directly results in the breakdown of adiabaticity is discussed.

  1. First-order derivative couplings between excited states from adiabatic TDDFT response theory

    SciTech Connect

    Ou, Qi; Subotnik, Joseph E.; Bellchambers, Gregory D.; Furche, Filipp

    2015-02-14

    We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction ansatz. For degenerate excited states, i.e., close to a conical intersection (CI), the two approaches are identical apart from an antisymmetric overlap term. However, if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence. This spurious behavior is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function. Numerical examples for couplings close to a CI and for well-separated electronic states are given.

  2. First-order derivative couplings between excited states from adiabatic TDDFT response theory.

    PubMed

    Ou, Qi; Bellchambers, Gregory D; Furche, Filipp; Subotnik, Joseph E

    2015-02-14

    We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction ansatz. For degenerate excited states, i.e., close to a conical intersection (CI), the two approaches are identical apart from an antisymmetric overlap term. However, if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence. This spurious behavior is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function. Numerical examples for couplings close to a CI and for well-separated electronic states are given.

  3. Number Partitioning via Quantum Adiabatic Computation

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, Vadim N.; Toussaint, Udo; Clancy, Daniel (Technical Monitor)

    2002-01-01

    We study both analytically and numerically the complexity of the adiabatic quantum evolution algorithm applied to random instances of combinatorial optimization problems. We use as an example the NP-complete set partition problem and obtain an asymptotic expression for the minimal gap separating the ground and exited states of a system during the execution of the algorithm. We show that for computationally hard problem instances the size of the minimal gap scales exponentially with the problem size. This result is in qualitative agreement with the direct numerical simulation of the algorithm for small instances of the set partition problem. We describe the statistical properties of the optimization problem that are responsible for the exponential behavior of the algorithm.

  4. The HAWC and SAFIRE Adiabatic Demagnetization Refrigerators

    NASA Technical Reports Server (NTRS)

    Tuttle, Jim; Shirron, Peter; DiPirro, Michael; Jackson, Michael; Behr, Jason; Kunes, Evan; Hait, Tom; Krebs, Carolyn (Technical Monitor)

    2001-01-01

    The High-Resolution Airborne Wide-band Camera (HAWC) and Submillimeter and Far Infrared Experiment (SAFIRE) are far-infrared experiments which will fly on the Stratospheric Observatory for Infrared Astronomy (SOFIA) aircraft. HAWC's detectors will operate at 0.2 Kelvin, while those of SAFIRE will be at 0.1 Kelvin. Each instrument will include an adiabatic demagnetization refrigerator (ADR) to cool its detector stage from the liquid helium bath temperature (HAWC's at 4.2 Kelvin and SAFIRE's pumped to about 1.3 Kelvin) to its operating temperature. Except for the magnets used to achieve the cooling and a slight difference in the heat switch design, the two ADRs are nearly identical. We describe the ADR design and present the results of performance testing.

  5. Sliding seal materials for adiabatic engines

    NASA Technical Reports Server (NTRS)

    Lankford, J.

    1985-01-01

    The sliding friction coefficients and wear rates of promising carbide, oxide, and nitride materials were measured under temperature, environmental, velocity, loading conditions that are representative of the adiabatic engine environment. In order to provide guidance needed to improve materials for this application, the program stressed fundamental understanding of the mechanisms involved in friction and wear. Microhardness tests were performed on the candidate materials at elevated temperatures, and in atmospheres relevant to the piston seal application, and optical and electron microscopy were used to elucidate the micromechanisms of wear following wear testing. X-ray spectroscopy was used to evaluate interface/environment interactions which seemed to be important in the friction and wear process. Electrical effects in the friction and wear processes were explored in order to evaluate the potential usefulness of such effects in modifying the friction and wear rates in service. However, this factor was found to be of negligible significance in controlling friction and wear.

  6. An adiabatic demagnetization refrigerator for SIRTF

    NASA Astrophysics Data System (ADS)

    Timbie, P. T.; Bernstein, G. M.; Richards, P. L.

    1989-02-01

    An adiabatic demagnetization refrigerator (ADR) has been proposed to cool bolometric infrared detectors on the multiband imaging photometer of the Space Infrared Telescope Facility (SIRTF). One such refrigerator has been built which uses a ferric ammonium alum salt pill suspended by nylon threads in a 3-T solenoid. The resonant modes of this suspension are above 100 Hz. The heat leak to the salt pill is less than 0.5 microW. The system has a hold time at 0.1K of more than 12 h. The cold stage temperature is regulated with a feedback loop that controls the magnetic field. A second, similar refrigerator is being built at a SIRTF prototype to fly on a ballon-borne telescope. It will use a ferromagnetic shield. The possibility of using a high-Tc solenoid-actuated heat switch is also discussed.

  7. Design of a spaceworthy adiabatic demagnetization refrigerator

    NASA Astrophysics Data System (ADS)

    Serlemitsos, A. T.; Kunes, E.; Sansebastian, M.

    A spaceworthy adiabatic demagnetization refrigerator (ADR) under development at NASA-Goddard is presented. A baseline model heat switch was tested extensively with an on/off ratio of about 10,000 and a parasitic heat leak of 10 micro-W. Data obtained from the breadboard models were used to design an ADR with improved structural integrity. The core of the ADR is the salt pill which consists of the paramagnetic salt crystal and the thermal bus. When a magnetic field is applied to the salt it forces the alignment of the magnetic moments, thereby decreasing the entropy of the salt. Preliminary tests results showed a net crystal mass of 680 g instead of the expected 740 g, which indicate that there are gaps in the salt pill. A partial fix was accomplished by sealing helium gas in the salt pill at a pressure of 2 bar, which improved the thermal contact during salt magnetization, at about 2 K.

  8. On stress collapse in adiabatic shear bands

    NASA Astrophysics Data System (ADS)

    Wright, T. W.; Walter, J. W.

    T HE DYNAMICS of adiabatic shear band formation is considered making use of a simplified thermo/visco/plastic flow law. A new numerical solution is used to follow the growth of a perturbation from initiation, through early growth and severe localization, to a slowly varying terminal configuration. Asymptotic analyses predict the early and late stage patterns, but the timing and structure of the abrupt transition to severe localization can only be studied numerically, to date. A characteristic feature of the process is that temperature and plastic strain rate begin to localize immediately, but only slowly, whereas the stress first evolves almost as if there were no perturbation, but then collapses rapidly when severe localization occurs.

  9. Index Theory and Adiabatic Limit in QFT

    NASA Astrophysics Data System (ADS)

    Wawrzycki, Jarosław

    2013-08-01

    The paper has the form of a proposal concerned with the relationship between the three mathematically rigorous approaches to quantum field theory: (1) local algebraic formulation of Haag, (2) Wightman formulation and (3) the perturbative formulation based on the microlocal renormalization method. In this project we investigate the relationship between (1) and (3) and utilize the known relationships between (1) and (2). The main goal of the proposal lies in obtaining obstructions for the existence of the adiabatic limit ( confinement problem in the phenomenological standard model approach). We extend the method of deformation of Dütsch and Fredenhagen (in the Bordeman-Waldmann sense) and apply Fedosov construction of the formal index—an analog of the index for deformed symplectic manifolds, generalizing the Atiyah-Singer index. We present some first steps in realization of the proposal.

  10. An adiabatic demagnetization refrigerator for SIRTF

    NASA Technical Reports Server (NTRS)

    Timbie, P. T.; Bernstein, G. M.; Richards, P. L.

    1989-01-01

    An adiabatic demagnetization refrigerator (ADR) has been proposed to cool bolometric infrared detectors on the multiband imaging photometer of the Space Infrared Telescope Facility (SIRTF). One such refrigerator has been built which uses a ferric ammonium alum salt pill suspended by nylon threads in a 3-T solenoid. The resonant modes of this suspension are above 100 Hz. The heat leak to the salt pill is less than 0.5 microW. The system has a hold time at 0.1K of more than 12 h. The cold stage temperature is regulated with a feedback loop that controls the magnetic field. A second, similar refrigerator is being built at a SIRTF prototype to fly on a ballon-borne telescope. It will use a ferromagnetic shield. The possibility of using a high-Tc solenoid-actuated heat switch is also discussed.

  11. Design of a spaceworthy adiabatic demagnetization refrigerator

    NASA Technical Reports Server (NTRS)

    Serlemitsos, A. T.; Kunes, E.; Sansebastian, M.

    1992-01-01

    A spaceworthy adiabatic demagnetization refrigerator (ADR) under development at NASA-Goddard is presented. A baseline model heat switch was tested extensively with an on/off ratio of about 10,000 and a parasitic heat leak of 10 micro-W. Data obtained from the breadboard models were used to design an ADR with improved structural integrity. The core of the ADR is the salt pill which consists of the paramagnetic salt crystal and the thermal bus. When a magnetic field is applied to the salt it forces the alignment of the magnetic moments, thereby decreasing the entropy of the salt. Preliminary tests results showed a net crystal mass of 680 g instead of the expected 740 g, which indicate that there are gaps in the salt pill. A partial fix was accomplished by sealing helium gas in the salt pill at a pressure of 2 bar, which improved the thermal contact during salt magnetization, at about 2 K.

  12. Adiabatic theory for anisotropic cold molecule collisions

    SciTech Connect

    Pawlak, Mariusz; Shagam, Yuval; Narevicius, Edvardas; Moiseyev, Nimrod

    2015-08-21

    We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment {sup 4}He(1s2s {sup 3}S) + HD(1s{sup 2}) → {sup 4}He(1s{sup 2}) + HD{sup +}(1s) + e{sup −} [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings.

  13. An Integrated Development Environment for Adiabatic Quantum Programming

    SciTech Connect

    Humble, Travis S; McCaskey, Alex; Bennink, Ryan S; Billings, Jay Jay; D'Azevedo, Eduardo; Sullivan, Blair D; Klymko, Christine F; Seddiqi, Hadayat

    2014-01-01

    Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware raises the question of how well quantum programs perform. Benchmarking behavior is challenging since the multiple steps to synthesize an adiabatic quantum program are highly tunable. We present an adiabatic quantum programming environment called JADE that provides control over all the steps taken during program development. JADE captures the workflow needed to rigorously benchmark performance while also allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation engine that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its use for benchmarking adiabatic quantum programs.

  14. An integrated programming and development environment for adiabatic quantum optimization

    NASA Astrophysics Data System (ADS)

    Humble, T. S.; McCaskey, A. J.; Bennink, R. S.; Billings, J. J.; DʼAzevedo, E. F.; Sullivan, B. D.; Klymko, C. F.; Seddiqi, H.

    2014-01-01

    Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware has raised challenging questions about how to evaluate adiabatic quantum optimization (AQO) programs. Processor behavior depends on multiple steps to synthesize an adiabatic quantum program, which are each highly tunable. We present an integrated programming and development environment for AQO called Jade Adiabatic Development Environment (JADE) that provides control over all the steps taken during program synthesis. JADE captures the workflow needed to rigorously specify the AQO algorithm while allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation engine that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its potential use for benchmarking AQO programs by the quantum computer science community.

  15. Adiabatic theory, Liapunov exponents, and rotation number for quadratic Hamiltonians

    NASA Astrophysics Data System (ADS)

    Delyon, François; Foulon, Patrick

    1987-11-01

    We consider the adiabatic problem for general time-dependent quadratic Hamiltonians and develop a method quite different from WKB. In particular, we apply our results to the Schrödinger equation in a strip. We show that there exists a first regular step (avoiding resonance problems) providing one adiabatic invariant, bounds on the Liapunov exponents, and estimates on the rotation number at any order of the perturbation theory. The further step is shown to be equivalent to a quantum adiabatic problem, which, by the usual adiabatic techniques, provides the other possible adiabatic invariants. In the special case of the Schrödinger equation our method is simpler and more powerful than the WKB techniques.

  16. Adiabatic vs. non-adiabatic determination of specific absorption rate of ferrofluids

    NASA Astrophysics Data System (ADS)

    Natividad, Eva; Castro, Miguel; Mediano, Arturo

    2009-05-01

    The measurement of temperature variations in adiabatic conditions allows the determination of the specific absorption rate of magnetic nanoparticles and ferrofluids from the correct incremental expression, SAR=(1/ m MNP) C(Δ T/Δ t). However, when measurements take place in non-adiabatic conditions, one must approximate this expression by SAR≈ Cβ/ m MNP, where β is the initial slope of the temperature vs. time curve during alternating field application. The errors arising from the use of this approximation were estimated through several experiments with different isolating conditions, temperature sensors and sample-sensor contacts. It is concluded that small to appreciable errors can appear, which are difficult to infer or control.

  17. Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation

    SciTech Connect

    Zamstein, Noa; Tannor, David J.

    2012-12-14

    We present a complex quantum trajectory method for treating non-adiabatic dynamics. Each trajectory evolves classically on a single electronic surface but with complex position and momentum. The equations of motion are derived directly from the time-dependent Schroedinger equation, and the population exchange arises naturally from amplitude-transfer terms. In this paper the equations of motion are derived in the adiabatic representation to complement our work in the diabatic representation [N. Zamstein and D. J. Tannor, J. Chem. Phys. 137, 22A517 (2012)]. We apply our method to two benchmark models introduced by John Tully [J. Chem. Phys. 93, 1061 (1990)], and get very good agreement with converged quantum-mechanical calculations. Specifically, we show that decoherence (spatial separation of wavepackets on different surfaces) is already contained in the equations of motion and does not require ad hoc augmentation.

  18. Non adiabatic electron behavior through a supercritical perpendicular collisionless shock: Impact of the shock front turbulence

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.

    2010-11-01

    Adiabatic and nonadiabatic electrons transmitted through a supercritical perpendicular shock wave are analyzed with the help of test particle simulations based on field components issued from 2 - D full-particle simulation. A previous analysis (Savoini et al., 2005) based on 1 - D shock profile, including mainly a ramp (no apparent foot) and defined at a fixed time, has identified three distinct electron populations: adiabatic, overadiabatic, and underadiabatic, respectively, identified by μds/μus ≈ 1, >1 and <1, where μus and μds are the magnetic momenta in the upstream and downstream regions. Presently, this study is extended by investigating the impact of the time evolution of 2 - D shock front dynamics on these three populations. Analysis of individual time particle trajectories is performed and completed by statistics based on the use of different upstream velocity distributions (spherical shell of radius vshell and a Maxwellian with thermal velocity vthe). In all statistics, the three electron populations are clearly recovered. Two types of shock front nonstationarity are analyzed. First, the impact of the nonstationarity along the shock normal (due to the front self-reformation only) strongly depends on the values of vshell or vthe. For low values, the percentages of adiabatic and overadiabatic electrons are almost comparable but become anticorrelated under the filtering impact of the self-reformation; the percentage of the underadiabatic population remains almost unchanged. In contrast, for large values, this impact becomes negligible and the adiabatic population alone becomes dominant. Second, when 2 - D nonstationarity effects along the shock front (moving rippling) are fully included, all three populations are strongly diffused, leading to a larger heating; the overadiabatic population becomes largely dominant (and even larger than the adiabatic one) and mainly contributes to the energy spectrum.

  19. Dynamics of the reactions of muonium and deuterium atoms with vibrationally excited hydrogen molecules: tunneling and vibrational adiabaticity.

    PubMed

    Jambrina, P G; García, E; Herrero, V J; Sáez-Rábanos, V; Aoiz, F J

    2012-11-14

    Quantum mechanical (QM) and quasiclassical trajectory (QCT) calculations have been carried out for the exchange reactions of D and Mu (Mu = muonium) with hydrogen molecules in their ground and first vibrational states. In all the cases considered, the QM rate coefficients, k(T), are in very good agreement with the available experimental results. In particular, QM calculations on the most accurate potential energy surfaces (PESs) predict a rate coefficient for the Mu + H(2) (ν = 1) reaction which is very close to the preliminary estimate of its experimental value at 300 K. In contrast to the D + H(2) (ν = 0,1) and the Mu + H(2) (ν = 0) reactions, the QCT calculations for Mu + H(2) (ν = 1) predict a much smaller k(T) than that obtained with the accurate QM method. This behaviour is indicative of tunneling. The QM reaction probabilities and total reactive cross sections show that the total energy thresholds for the reactions of Mu with H(2) in ν = 0 and ν = 1 are very similar, whereas for the corresponding reaction with D the ν = 0 total energy threshold is about 0.3 eV lower than that for ν = 1. The results just mentioned can be explained by considering the vibrational adiabatic potentials along the minimum energy path. The threshold for the reaction of Mu with H(2) in both ν = 0 and ν = 1 states is the same and is given by the height of the ground vibrational adiabatic collinear potential, whereas for the D + H(2) reaction the adiabaticity is preserved and the threshold for the reaction in ν = 1 is very close to the height of the ν = 1 adiabatic collinear barrier. For Mu + H(2) (ν = 1) the reaction takes place by crossing from the ν = 1 to the ν = 0 adiabat, since the exit channel leading to MuH (ν = 1) is not energetically accessible. At the lowest possible energies, the non-adiabatic vibrational crossing implies a strong tunneling effect through the ν = 1 adiabatic barrier. Absence of tunneling in the classical calculations results in a threshold

  20. Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level.

    PubMed

    Gadzhiev, Oleg B; Ignatov, Stanislav K; Kulikov, Mikhail Yu; Feigin, Alexander M; Razuvaev, Alexey G; Sennikov, Peter G; Schrems, Otto

    2013-01-08

    Recent experiments on the UV and electron beam irradiation of solid O2 reveals a series of IR features near the valence antisymmetric vibration band of O3 which are frequently interpreted as the formation of unusual On allotropes in the forms of weak complexes or covalently bound molecules. In order to elucidate the question of the nature of the irradiation products, the structure, relative energies, and vibrational frequencies of various forms of On (n = 1-6) in the singlet, triplet, and, in some cases, quintet states were studied using the CCSD(T) method up to the CCSD(T,full)/cc-pCVTZ and CCSD(T,FC)/aug-cc-pVTZ levels. The results of calculations demonstrate the existence of stable highly symmetric structures O4 (D3h), O4 (D2d), and O6 (D3d) as well as the intermolecular complexes O2·O2, O2·O3, and O3·O3 in different conformations. The calculations show that the local minimum corresponding to the O3···O complex is quite shallow and cannot explain the ν3 band features close to 1040 cm(-1), as was proposed previously. For the ozone dimer, a new conformer was found which is more stable than the structure known to date. The effect of the ozone dimer on the registered IR spectra is discussed.

  1. Adiabatic expansion effect of natural gas at the downstream extremity of the pipeline

    NASA Astrophysics Data System (ADS)

    Kessal, Mohand; Amara, Khadidja; Belaidi, Idir

    2017-02-01

    Two numerical simulation examples of natural gas transients are studied, based on the conservation equations of fluid mechanics and energy, discribed by the flow parameters, pressure (P) and the speed (V) and temperature (T) in a gas pipeline. The considered exemple is under static pressure, at which two boundary conditions are applied to its downstream end, whith an adiabatic discharge to the atmosphere. Obtained results have shown the parameters variation induced by the conditions of these instantaneous gas output conditions.

  2. Preparation of Quantum States of H2 using Stark-induced Adiabatic Raman Passage (SARP)

    DTIC Science & Technology

    2013-12-02

    diatomic molecule to an excited rovibrational eigenstate. Based on this idea we carried out experiments using a sequence of overlapping pump (532 nm...overlapping pump and Stokes laser pulses it is possible to transfer the complete ground state population of an isolated diatomic molecule to an excited...wide energy gap ( diatoms like H2, D2, HCl, N2) between the ground and excited electronic states, where other adiabatic methods like STIRAP or SCRAP

  3. Dynamics of Charged Particles in an Adiabatic Thermal Beam Equilibrium

    NASA Astrophysics Data System (ADS)

    Chen, Chiping; Wei, Haofei

    2010-11-01

    Charged-particle motion is studied in the self-electric and self-magnetic fields of a well-matched, intense charged-particle beam and an applied periodic solenoidal magnetic focusing field. The beam is assumed to be in a state of adiabatic thermal equilibrium. The phase space is analyzed and compared with that of the well-known Kapchinskij-Vladimirskij (KV)-type beam equilibrium. It is found that the widths of nonlinear resonances in the adiabatic thermal beam equilibrium are narrower than those in the KV-type beam equilibrium. Numerical evidence is presented, indicating almost complete elimination of chaotic particle motion in the adiabatic thermal beam equilibrium.

  4. Application of the First Law of Thermodynamics to the Adiabatic Processes of an Ideal Gas: Physics Teacher Candidates' Opinions

    ERIC Educational Resources Information Center

    Gonen, S.

    2014-01-01

    The present study was carried out with 46 teacher candidates taking the course of "Thermodynamics" in the Department of Physics Teaching. The purpose of the study was to determine the difficulties that teacher candidates experienced in explaining the heat, work and internal energy relationships in the processes of adiabatic compression…

  5. Adiabatic polymerization of acrylamide in water under the effect of the potassium persulfate-sodium metabisulfite-copper sulfate system

    SciTech Connect

    Kurenkov, V.F.; Baiburdov, T.A.; Stupen'kova, L.L.

    1988-04-10

    Since adiabatic polymerization of acrylamide (AA) has been studied very little and the information on the effect of copper ions on polymerization of AA prepared in dilute aqueous solutions is very limited, the features of adiabatic polymerization of AA in concentrated aqueous solutions in the presence of the potassium persulfate-sodium metabisulfite-copper sulfate redox initiating system were investigated in this study. The empirical equation for the overall rate of adiabatic polymerization of acrylamide in concentrated aqueous solutions was found, and the effective total activation energy, which decreases with an increase in the concentration of CuSO/sub 4/, was determined. An increase in the molecular weight of the polymer with an increase in the concentration of the monomer and a decrease in the concentration of the components of the initiating system was demonstrated.

  6. Multiqubit gates protected by adiabaticity and dynamical decoupling applicable to donor qubits in silicon

    NASA Astrophysics Data System (ADS)

    Witzel, Wayne M.; Montaño, Inès; Muller, Richard P.; Carroll, Malcolm S.

    2015-08-01

    We present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009), 10.1103/PhysRevA.80.032314], we require a robust operating point (sweet spot) in control space where the qubits interact with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. This system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Putting this all together, we present a robust universal gate set for quantum computation.

  7. Multi-qubit gates protected by adiabaticity and dynamical decoupling applicable to donor qubits in silicon

    DOE PAGES

    Witzel, Wayne; Montano, Ines; Muller, Richard P.; ...

    2015-08-19

    In this paper, we present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009)], we require a robust operating point (sweet spot) in control space where the qubits interactmore » with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. Furthermore, this system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Thus, putting this all together, we present a robust universal gate set for quantum computation.« less

  8. Multi-qubit gates protected by adiabaticity and dynamical decoupling applicable to donor qubits in silicon

    SciTech Connect

    Witzel, Wayne; Montano, Ines; Muller, Richard P.; Carroll, Malcolm S.

    2015-08-19

    In this paper, we present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009)], we require a robust operating point (sweet spot) in control space where the qubits interact with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. Furthermore, this system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Thus, putting this all together, we present a robust universal gate set for quantum computation.

  9. Dressed adiabatic and diabatic potentials to study conical intersections for F + H2

    NASA Astrophysics Data System (ADS)

    Das, Anita; Sahoo, Tapas; Mukhopadhyay, Debasis; Adhikari, Satrajit; Baer, Michael

    2012-02-01

    We follow a suggestion by Lipoff and Herschbach [Mol. Phys. 108, 1133 (2010), 10.1080/00268971003662912] and compare dressed and bare adiabatic potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case, we are interested to study the effect of conical intersections (ci) on the interacting atoms. For this purpose, we consider vibrational dressed adiabatic and vibrational dressed diabatic potentials in the entrance channel of reactive systems. According to our study, the most one should expect, in case of F + H2, is a mild effect of the (1, 2) ci on its reactive/exchange process-an outcome also supported by experiment. This happens although the corresponding dressed and bare potential barriers (and the corresponding van der Waals potential wells) differ significantly from each other.

  10. Adiabatically reduced magnetohydrodynamic equations for a cylindrical plasma with an anisotropic pressure

    SciTech Connect

    Nebogatov, V. A.; Pastukhov, V. P.

    2013-06-15

    A closed set of reduced equations describing low-frequency nonlinear flute magnetohydrodynamic (MHD) convection and the resulting nondiffusive processes of particle and energy transport in a weakly collisional cylindrical plasma with an anisotropic pressure is derived. The Chew-Goldberger-Low anisotropic magnetohydrodynamics is used as the basic dynamic model, because this model is applicable to describing flute convection in a cylindrical plasma column even in the low-frequency limit. The reduced set of equations was derived using the method of adiabatic separation of fast and slow motions. It is shown that the structure of the adiabatic transformation and the corresponding velocity field are identical to those obtained earlier in the isotropic MHD model. However, the derived heat transfer equations differ drastically from the isotropic pressure model. In particular, they indicate a tendency toward maintaining different radial profiles of the longitudinal and transverse pressures.

  11. Design of the PIXIE adiabatic demagnetization refrigerators

    NASA Astrophysics Data System (ADS)

    Shirron, Peter J.; Kimball, Mark O.; Fixsen, Dale J.; Kogut, Alan J.; Li, Xiaoyi; DiPirro, Michael J.

    2012-04-01

    The Primordial Inflation Explorer (PIXIE) is a proposed mission to densely map the polarization of the cosmic microwave background. It will operate in a scanning mode from a sun-synchronous orbit, using low temperature detectors (at 0.1 K) and located inside a telescope that is cooled to approximately 2.73 K - to match the background temperature. A mechanical cryocooler operating at 4.5 K establishes a low base temperature from which two adiabatic demagnetization refrigerator (ADR) assemblies will cool the telescope and detectors. To achieve continuous scanning capability, the ADRs must operate continuously. Complicating the design are two factors: (1) the need to systematically vary the temperature of various telescope components in order to separate the small polarization signal variations from those that may arise from temperature drifts and changing gradients within the telescope, and (2) the orbital and monthly variations in lunar irradiance into the telescope barrels. These factors require the telescope ADR to reject quasi-continuous heat loads of 2-3 mW, while maintaining a peak heat reject rate of less than 12 mW. The detector heat load at 0.1 K is comparatively small at 1-2 μW. This paper will describe the 3-stage and 2-stage continuous ADRs that will be used to meet the cooling power and temperature stability requirements of the PIXIE detectors and telescope.

  12. Adiabatic quantum algorithm for search engine ranking.

    PubMed

    Garnerone, Silvano; Zanardi, Paolo; Lidar, Daniel A

    2012-06-08

    We propose an adiabatic quantum algorithm for generating a quantum pure state encoding of the PageRank vector, the most widely used tool in ranking the relative importance of internet pages. We present extensive numerical simulations which provide evidence that this algorithm can prepare the quantum PageRank state in a time which, on average, scales polylogarithmically in the number of web pages. We argue that the main topological feature of the underlying web graph allowing for such a scaling is the out-degree distribution. The top-ranked log(n) entries of the quantum PageRank state can then be estimated with a polynomial quantum speed-up. Moreover, the quantum PageRank state can be used in "q-sampling" protocols for testing properties of distributions, which require exponentially fewer measurements than all classical schemes designed for the same task. This can be used to decide whether to run a classical update of the PageRank.

  13. Adiabatic Quantum Algorithm for Search Engine Ranking

    NASA Astrophysics Data System (ADS)

    Garnerone, Silvano; Zanardi, Paolo; Lidar, Daniel A.

    2012-06-01

    We propose an adiabatic quantum algorithm for generating a quantum pure state encoding of the PageRank vector, the most widely used tool in ranking the relative importance of internet pages. We present extensive numerical simulations which provide evidence that this algorithm can prepare the quantum PageRank state in a time which, on average, scales polylogarithmically in the number of web pages. We argue that the main topological feature of the underlying web graph allowing for such a scaling is the out-degree distribution. The top-ranked log⁡(n) entries of the quantum PageRank state can then be estimated with a polynomial quantum speed-up. Moreover, the quantum PageRank state can be used in “q-sampling” protocols for testing properties of distributions, which require exponentially fewer measurements than all classical schemes designed for the same task. This can be used to decide whether to run a classical update of the PageRank.

  14. On the persistence of adiabatic shear bands

    NASA Astrophysics Data System (ADS)

    Boakye-Yiadom, S.; Bassim, M. N.; Al-Ameeri, S.

    2012-08-01

    It is generally agreed that the initiation and development of adiabatic shear bands (ASBs) are manifestations of damage in metallic materials subjected to high strain rates and large strains as those due to impact in a Hopkinson Bar system. Models for evolution of these bands have been described in the literature. One question that has not received attention is how persistent these bands are and whether their presence and effect can be reversed or eliminated by using a process of thermal (heat treatment) or thermo-mechanical treatment that would relieve the material from the high strain associated with ASBs and their role as precursors to crack initiation and subsequent failure. Since ASBs are more prevalent and more defined in BCC metals including steels, a study was conducted to investigate the best conditions of generating ASBs in a heat treatable steel, followed by determining the best conditions for heat treatment of specimens already damaged by the presence of ASBs in order to relieve the strains due to ASBs and restore the material to an apparent microstructure without the "scars" due to the previous presence of ASBs. It was found that heat treatment achieves the curing from ASBs. This presentation documents the process undertaken to achieve this objective.

  15. Adiabatic Spin Pumping with Quantum Dots

    NASA Astrophysics Data System (ADS)

    Mucciolo, Eduardo R.

    Electronic transport in mesoscopic systems has been intensively studied for more the last three decades. While there is a substantial understanding of the stationary regime, much less is know about phase-coherent nonequilibrium transport when pulses or ac perturbations are used to drive electrons at low temperatures and at small length scales. However, about 20 years ago Thouless proposed to drive nondissipative currents in quantum systems by applying simultaneously two phase-locked external perturbations. The so-called adiabatic pumping mechanism has been revived in the last few years, both theoretically and experimentally, in part because of the development of lateral semiconductor quantum dots. Here we will explain how open dots can be used to create spin-polarized currents with little or no net charge transfer. The pure spin pump we propose is the analog of a charge battery in conventional electronics and may provide a needed circuit element for spin-based electronics. We will also discuss other relevant issues such as rectification and decoherence and point out possible extensions of the mechanism to closed dots.

  16. Acceleration of adiabatic quantum dynamics in electromagnetic fields

    SciTech Connect

    Masuda, Shumpei; Nakamura, Katsuhiro

    2011-10-15

    We show a method to accelerate quantum adiabatic dynamics of wave functions under electromagnetic field (EMF) by developing the preceding theory [Masuda and Nakamura, Proc. R. Soc. London Ser. A 466, 1135 (2010)]. Treating the orbital dynamics of a charged particle in EMF, we derive the driving field which accelerates quantum adiabatic dynamics in order to obtain the final adiabatic states in any desired short time. The scheme is consolidated by describing a way to overcome possible singularities in both the additional phase and driving potential due to nodes proper to wave functions under EMF. As explicit examples, we exhibit the fast forward of adiabatic squeezing and transport of excited Landau states with nonzero angular momentum, obtaining the result consistent with the transitionless quantum driving applied to the orbital dynamics in EMF.

  17. Adiabatic shear bands localization in materials undergoing deformations

    NASA Astrophysics Data System (ADS)

    Ryabov, P. N.; Kudryashov, N. A.; Muratov, R. V.

    2017-01-01

    We consider the adiabatic shear banding phenomenon in composite materials undergoing the high speed shear deformations. The mathematical model of adiabatic shear banding in thermo-visco-plastic material is given. New two step numerical algorithm which is based on the Courant-Isaacson-Rees scheme that allows one to simulate fully localized plastic flow from initial stage of localization is proposed. To test this numerical algorithm we use three benchmark problems. The testing results show the accuracy and efficiency of proposed algorithm. The features of adiabatic shear bands formation in composites are studied. The existence of characteristic depth of localization in composites is shown. Influence of initial temperature distribution on the processes of adiabatic shear bands formation in composites is considered.

  18. Adiabatic and isocurvature perturbation projections in multi-field inflation

    SciTech Connect

    Gordon, Chris; Saffin, Paul M. E-mail: Paul.Saffin@nottingham.ac.uk

    2013-08-01

    Current data are in good agreement with the predictions of single field inflation. However, the hemispherical asymmetry, seen in the cosmic microwave background data, may hint at a potential problem. Generalizing to multi-field models may provide one possible explanation. A useful way of modeling perturbations in multi-field inflation is to investigate the projection of the perturbation along and perpendicular to the background fields' trajectory. These correspond to the adiabatic and isocurvature perturbations. However, it is important to note that in general there are no corresponding adiabatic and isocurvature fields. The purpose of this article is to highlight the distinction between a field redefinition and a perturbation projection. We provide a detailed derivation of the evolution of the isocurvature perturbation to show that no assumption of an adiabatic or isocurvature field is needed. We also show how this evolution equation is consistent with the field covariant evolution equations for the adiabatic perturbation in the flat field space limit.

  19. Ultrafast stimulated Raman parallel adiabatic passage by shaped pulses

    SciTech Connect

    Dridi, G.; Guerin, S.; Hakobyan, V.; Jauslin, H. R.; Eleuch, H.

    2009-10-15

    We present a general and versatile technique of population transfer based on parallel adiabatic passage by femtosecond shaped pulses. Their amplitude and phase are specifically designed to optimize the adiabatic passage corresponding to parallel eigenvalues at all times. We show that this technique allows the robust adiabatic population transfer in a Raman system with the total pulse area as low as 3{pi}, corresponding to a fluence of one order of magnitude below the conventional stimulated Raman adiabatic passage process. This process of short duration, typically picosecond and subpicosecond, is easily implementable with the modern pulse shaper technology and opens the possibility of ultrafast robust population transfer with interesting applications in quantum information processing.

  20. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    DOE PAGES

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

  1. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    SciTech Connect

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.

  2. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    NASA Astrophysics Data System (ADS)

    Zhang, Du; Yang, Weitao

    2016-10-01

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and double excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K4), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.

  3. Shortcuts to adiabaticity for non-Hermitian systems

    SciTech Connect

    Ibanez, S.; Martinez-Garaot, S.; Torrontegui, E.; Muga, J. G.; Chen Xi

    2011-08-15

    Adiabatic processes driven by non-Hermitian, time-dependent Hamiltonians may be sped up by generalizing inverse engineering techniques based on counter-diabatic (transitionless driving) algorithms or on dynamical invariants. We work out the basic theory and examples described by two-level Hamiltonians: the acceleration of rapid adiabatic passage with a decaying excited level and of the dynamics of a classical particle on an expanding harmonic oscillator.

  4. Nonadiabatic transitions in finite-time adiabatic rapid passage

    NASA Astrophysics Data System (ADS)

    Lu, T.; Miao, X.; Metcalf, H.

    2007-06-01

    To apply the adiabatic rapid passage process repetitively [T. Lu, X. Miao, and H. Metcalf, Phys. Rev. A 71, 061405(R) (2005)], the nonadiabatic transition probability of a two-level atom subject to chirped light pulses over a finite period of time needs to be calculated. Using a unitary first-order perturbation method in the rotating adiabatic frame, an approximate formula has been derived for such transition probabilities in the entire parameter space of the pulses.

  5. ENTROPY-VORTEX WAVES IN NON-ADIABATIC FLOWS

    SciTech Connect

    Ibáñez S, Miguel H.

    2016-02-20

    The Ertel theorem on the vorticity along the flow of adiabatic fluids is generalized for non-adiabatic flows. Several limiting cases are analyzed and the results are applied to flows behind different hydrodynamics fronts, particularly to thermal fronts (heat and cooling fronts). An important conclusion of the present analysis is that vorticity is inherent in the condensation’s (or hot spots) formation by thermal instabilities in plasma flows. Implications for several astrophysical plasmas are outlined.

  6. Vacuum vessel eddy current modeling for TFTR adiabatic compression experiments

    SciTech Connect

    DeLucia, J.; Bell, M.; Wong, K.L.

    1985-07-01

    A relatively simple current filament model of the TFTR vacuum vessel is described. It is used to estimate the three-dimensional structure of magnetic field perturbations in the vicinity of the plasma that arise from vacuum vessel eddy currents induced during adiabatic compression. Eddy currents are calculated self-consistently with the plasma motion. The Shafranov formula and adiabatic scaling laws are used to model the plasma. Although the specific application is to TFTR, the present model is of generation applicability.

  7. Adiabatic calorimetric decomposition studies of 50 wt.% hydroxylamine/water.

    PubMed

    Cisneros, L O; Rogers, W J; Mannan, M S

    2001-03-19

    Calorimetric data can provide a basis for determining potential hazards in reactions, storage, and transportation of process chemicals. This work provides calorimetric data for the thermal decomposition behavior in air of 50wt.% hydroxylamine/water (HA), both with and without added stabilizers, which was measured in closed cells with an automatic pressure tracking adiabatic calorimeter (APTAC). Among the data provided are onset temperatures, reaction order, activation energies, pressures of noncondensable products, thermal stability at 100 degrees C, and the effect of HA storage time. Discussed also are the catalytic effects of carbon steel, stainless steel, stainless steel with silica coating, inconel, titanium, and titanium with silica coating on the reaction self-heat rates and onset temperatures. In borosilicate glass cells, HA was relatively stable at temperatures up to 133 degrees C, where the HA decomposition self-heat rate reached 0.05 degrees C/min. The added stabilizers appeared to reduce HA decomposition rates in glass cells and at ambient temperatures. The tested metals and metal surfaces coated with silica acted as catalysts to lower the onset temperatures and increase the self-heat rates.

  8. Nonequilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition

    NASA Astrophysics Data System (ADS)

    Alavi, Saman; Ripmeester, J. A.

    2010-04-01

    Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the breakup of the clathrate hydrate framework and release of the methane gas at the solid-liquid interface and diffusion of methane through water. We observe that temperature gradients are established between the clathrate and solution phases as a result of the endothermic clathrate decomposition process and this factor must be considered when modeling the decomposition process. Additionally we observe that clathrate decomposition does not occur gradually with breakup of individual cages, but rather in a concerted fashion with rows of structure I cages parallel to the interface decomposing simultaneously. Due to the concerted breakup of layers of the hydrate, large amounts of methane gas are released near the surface which can form bubbles that will greatly affect the rate of mass transfer near the surface of the clathrate phase. The effects of these phenomena on the rate of methane hydrate decomposition are determined and implications on hydrate dissociation in natural methane hydrate reservoirs are discussed.

  9. Effects of dissipation on an adiabatic quantum search algorithm

    NASA Astrophysics Data System (ADS)

    de Vega, Inés; Bañuls, Mari Carmen; Pérez, A.

    2010-12-01

    According to recent studies (Amin et al 2008 Phys. Rev. Lett. 100 060503), the effect of a thermal bath may improve the performance of a quantum adiabatic search algorithm. In this paper, we compare the effects of such a thermal environment on the algorithm performance with those of a structured environment similar to the one encountered in systems coupled to an electromagnetic field that exists within a photonic crystal. Whereas for all the parameter regimes explored here, the algorithm performance is worsened by contact with a thermal environment, the picture appears to be different when one considers a structured environment. In this case we show that by tuning the environment parameters to certain regimes, the algorithm performance can actually be improved with respect to the closed system case. Additionally, the relevance of considering the dissipation rates as complex quantities is discussed in both cases. More specifically, we find that the imaginary part of the rates cannot be neglected with the usual argument that it simply amounts to an energy shift and in fact influences crucially the system dynamics.

  10. Adiabatic and non-adiabatic charge pumping in a single-level molecular motor

    NASA Astrophysics Data System (ADS)

    Napitu, B. D.; Thijssen, J. M.

    2015-07-01

    We propose a design for realizing quantum charge pump based on a recent proposal for a molecular motor (Seldenthuis J S et al 2010 ACS Nano 4 6681). Our design is based on the presence of a moiety with a permanent dipole moment which can rotate, thereby modulating the couplings to metallic contacts at both ends of the molecule. Using the non-equilibrium Keldysh Green’s function formalism (NEGF), we show that our design indeed generates a pump current. In the non-interacting pump, the variation of frequency from adiabatic to non-adiabatic regime, can be used to control the direction as well as the amplitude of the average current. The effect of Coulomb interaction is considered within the first- and the second- order perturbation. The numerical implementation of the scheme is quite demanding, and we develop an analytical approximation to obtain a speed-up giving results within a reasonable time. We find that the amplitude of the average pumped current can be controlled by both the driving frequency and the Coulomb interaction. The direction of of pumped current is shown to be determined by the phase difference between left and right anchoring groups.

  11. Adiabatic and non-adiabatic charge pumping in a single-level molecular motor.

    PubMed

    Napitu, B D; Thijssen, J M

    2015-07-15

    We propose a design for realizing quantum charge pump based on a recent proposal for a molecular motor (Seldenthuis J S et al 2010 ACS Nano 4 6681). Our design is based on the presence of a moiety with a permanent dipole moment which can rotate, thereby modulating the couplings to metallic contacts at both ends of the molecule. Using the non-equilibrium Keldysh Green's function formalism (NEGF), we show that our design indeed generates a pump current. In the non-interacting pump, the variation of frequency from adiabatic to non-adiabatic regime, can be used to control the direction as well as the amplitude of the average current. The effect of Coulomb interaction is considered within the first- and the second- order perturbation. The numerical implementation of the scheme is quite demanding, and we develop an analytical approximation to obtain a speed-up giving results within a reasonable time. We find that the amplitude of the average pumped current can be controlled by both the driving frequency and the Coulomb interaction. The direction of of pumped current is shown to be determined by the phase difference between left and right anchoring groups.

  12. Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics.

    PubMed

    White, Alexander J; Gorshkov, Vyacheslav N; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry

    2014-11-14

    Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.

  13. Thermal explosion hazards on 18650 lithium ion batteries with a VSP2 adiabatic calorimeter.

    PubMed

    Jhu, Can-Yong; Wang, Yih-Wen; Shu, Chi-Min; Chang, Jian-Chuang; Wu, Hung-Chun

    2011-08-15

    Thermal abuse behaviors relating to adiabatic runaway reactions in commercial 18650 lithium ion batteries (LiCoO(2)) are being studied in an adiabatic calorimeter, vent sizing package 2 (VSP2). We select four worldwide battery producers, Sony, Sanyo, Samsung and LG, and tested their Li-ion batteries, which have LiCoO(2) cathodes, to determine their thermal instabilities and adiabatic runaway features. The charged (4.2V) and uncharged (3.7 V) 18650 Li-ion batteries are tested using a VSP2 with a customized stainless steel test can to evaluate their thermal hazard characteristics, such as the initial exothermic temperature (T(0)), the self-heating rate (dT/dt), the pressure rise rate (dP/dt), the pressure-temperature profiles and the maximum temperature (T(max)) and pressure (P(max)). The T(max) and P(max) of the charged Li-ion battery during the runaway reaction reach 903.0°C and 1565.9 psig (pound-force per square inch gauge), respectively. This result leads to a thermal explosion, and the heat of reaction is 26.2 kJ. The thermokinetic parameters of the reaction of LiCoO(2) batteries are also determined using the Arrhenius model. The thermal reaction mechanism of the Li-ion battery (pack) proved to be an important safety concern for energy storage. Additionally, use of the VSP2 to classify the self-reactive ratings of the various Li-ion batteries demonstrates a new application of the adiabatic calorimetric methodology.

  14. LETTERS AND COMMENTS: Adiabatic process reversibility: microscopic and macroscopic views

    NASA Astrophysics Data System (ADS)

    Anacleto, Joaquim; Pereira, Mário G.

    2009-05-01

    The reversibility of adiabatic processes was recently addressed by two publications. In the first (Miranda 2008 Eur. J. Phys. 29 937-43), an equation was derived relating the initial and final volumes and temperatures for adiabatic expansions of an ideal gas, using a microscopic approach. In that relation the parameter r accounts for the process reversibility, ranging between 0 and 1, which corresponds to the free and reversible expansion, respectively. In the second (Anacleto and Pereira 2009 Eur. J. Phys. 30 177-83), the authors have shown that thermodynamics can effectively and efficiently be used to obtain the general law for adiabatic processes carried out by an ideal gas, including compressions, for which r \\ge 1. The present work integrates and extends the aforementioned studies, providing thus further insights into the analysis of the adiabatic process. It is shown that Miranda's work is wholly valid for compressions. In addition, it is demonstrated that the adiabatic reversibility coefficient given in terms of the piston velocity and the root mean square velocity of the gas particles is equivalent to the macroscopic description, given just by the quotient between surroundings and system pressure values.

  15. Singlet-Triplet Conversion and the Long-Range Proximity Effect in Superconductor-Ferromagnet Structures with Generic Spin Dependent Fields

    NASA Astrophysics Data System (ADS)

    Bergeret, F. S.; Tokatly, I. V.

    2013-03-01

    The long-range proximity effect in superconductor-ferromagnet (S/F) hybrid nanostructures is observed if singlet Cooper pairs from the superconductor are converted into triplet pairs which can diffuse into the ferromagnet over large distances. It is commonly believed that this happens only in the presence of magnetic inhomogeneities. We show that there are other sources of the long-range triplet component (LRTC) of the condensate and establish general conditions for their occurrence. As a prototypical example, we consider first a system where the exchange field and spin-orbit coupling can be treated as time and space components of an effective SU(2) potential. We derive a SU(2) covariant diffusive equation for the condensate and demonstrate that an effective SU(2) electric field is responsible for the long-range proximity effect. Finally, we extend our analysis to a generic ferromagnet and establish a universal condition for the LRTC. Our results open a new avenue in the search for such correlations in S/F structures and make a hitherto unknown connection between the LRTC and Yang-Mills electrostatics.

  16. Singlet-triplet splittings and electron affinities of selected cyanocarbenes, XCCN (X = H, F, Cl, C 2H, CN): carbenes with a stable excited negative ion state

    NASA Astrophysics Data System (ADS)

    Kalcher, Josef

    2005-02-01

    The title compounds have been investigated using the ROHF-ACPF and CAS(2,2)-ACPF method in conjunction with the aug-cc-pVTZ basis sets. All cyanocarbenes have triplet ground states except FCCN and ClCCN, which conform to the halocarbenes in having singlet ground states. The ground state electron affinities are found to be rather high, i.e., 1.972, 2.061, 2.474, 3.359, 2.301 eV for HCCN, FCCN, ClCCN, C(CN) 2 and (HC 2)CCN, respectively. The existence of bound excited negative ion states has been discovered for the first time within the carbenes.

  17. Shortcuts to adiabaticity in a time-dependent box

    PubMed Central

    Campo, A. del; Boshier, M. G.

    2012-01-01

    A method is proposed to drive an ultrafast non-adiabatic dynamics of an ultracold gas trapped in a time-dependent box potential. The resulting state is free from spurious excitations associated with the breakdown of adiabaticity, and preserves the quantum correlations of the initial state up to a scaling factor. The process relies on the existence of an adiabatic invariant and the inversion of the dynamical self-similar scaling law dictated by it. Its physical implementation generally requires the use of an auxiliary expulsive potential. The method is extended to a broad family of interacting many-body systems. As illustrative examples we consider the ultrafast expansion of a Tonks-Girardeau gas and of Bose-Einstein condensates in different dimensions, where the method exhibits an excellent robustness against different regimes of interactions and the features of an experimentally realizable box potential. PMID:22970340

  18. Adiabatic circular polarizer based on chiral fiber grating.

    PubMed

    Yang, Li; Xue, Lin-Lin; Li, Cheng; Su, Jue; Qian, Jing-Ren

    2011-01-31

    Based on the adiabatic coupling principle, a new scheme of a broadband circular polarizer formed by twisting a high-birefringence (Hi-Bi) fiber with a slowly varying twist rate is proposed. The conditions of adiabatic coupling for the adiabatic polarizer are first identified through analytical derivations. These conditions are easily realized by choosing a reasonable variation of the twist rate. Moreover, the bandwidth of the polarizer is able to be directly determined by the twist rates at the two ends. Finally, the broadband characteristics of the polarizer are demonstrated by simulations. It is also shown that the performance of the polarizer can be remarkably improved by accomplishing a multi-mode phase-matching along the grating or by using of the couplings of the core mode to lossy modes.

  19. Effect of dephasing on stimulated Raman adiabatic passage

    SciTech Connect

    Ivanov, P.A.; Vitanov, N.V.; Bergmann, K.

    2004-12-01

    This work explores the effect of phase relaxation on the population transfer efficiency in stimulated Raman adiabatic passage (STIRAP). The study is based on the Liouville equation, which is solved analytically in the adiabatic limit. The transfer efficiency of STIRAP is found to decrease exponentially with the dephasing rate; this effect is stronger for shorter pulse delays and weaker for larger delays, since the transition time is found to be inversely proportional to the pulse delay. Moreover, it is found that the transfer efficiency of STIRAP in the presence of dephasing does not depend on the peak Rabi frequencies at all, as long as they are sufficiently large to enforce adiabatic evolution; hence increasing the field intensity cannot reduce the dephasing losses. It is shown also that for any dephasing rate, the final populations of the initial state and the intermediate state are equal. For strong dephasing all three populations tend to (1/3)

  20. Applications of chirped Raman adiabatic rapid passage to atom interferometry

    NASA Astrophysics Data System (ADS)

    Kotru, Krish; Butts, David L.; Kinast, Joseph M.; Johnson, David M. S.; Radojevic, Antonije M.; Timmons, Brian P.; Stoner, Richard E.

    2012-02-01

    We present robust atom optics, based on chirped Raman adiabatic rapid passage (ARP), in the context of atom interferometry. Such ARP light pulses drive coherent population transfer between two hyperfine ground states by sweeping the frequency difference of two fixed-intensity optical fields with large single photon detunings. Since adiabatic transfer is less sensitive to atom temperature and non-uniform Raman beam intensity than standard Raman pulses, this approach should improve the stability of atom interferometers operating in dynamic environments. In such applications, chirped Raman ARP may also provide advantages over the previously demonstrated stimulated Raman adiabatic passage (STIRAP) technique, which requires precise modulation of beam intensity and zeroing of the single photon detuning. We demonstrate a clock interferometer with chirped Raman ARP pulses, and compare its stability to that of a conventional Raman pulse interferometer. We also discuss potential improvements to inertially sensitive atom interferometers. Copyright 2011 by The Charles Stark Draper Laboratory, Inc. All rights reserved.

  1. Classical molecular dynamics simulation of electronically non-adiabatic processes.

    PubMed

    Miller, William H; Cotton, Stephen J

    2016-12-22

    Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

  2. The adiabatic phase mixing and heating of electrons in Buneman turbulence

    SciTech Connect

    Che, H.; Goldstein, M. L.; Drake, J. F.; Swisdak, M.

    2013-06-15

    The nonlinear development of the strong Buneman instability and the associated fast electron heating in thin current layers with Ω{sub e}/ω{sub pe}<1 is explored. Phase mixing of the electrons in wave potential troughs and a rapid increase in temperature are observed during the saturation of the instability. We show that the motion of trapped electrons can be described using a Hamiltonian formalism in the adiabatic approximation. The process of separatrix crossing as electrons are trapped and de-trapped is irreversible and guarantees that the resulting electron energy gain is a true heating process.

  3. A wedged-peak-pulse design with medium fuel adiabat for indirect-drive fusion

    SciTech Connect

    Fan, Zhengfeng; Ren, Guoli; Liu, Bin; Wu, Junfeng; He, X. T.; Liu, Jie; Wang, L. F.; Ye, Wenhua

    2014-10-15

    In the present letter, we propose the design of a wedged-peak pulse at the late stage of indirect drive. Our simulations of one- and two-dimensional radiation hydrodynamics show that the wedged-peak-pulse design can raise the drive pressure and capsule implosion velocity without significantly raising the fuel adiabat. It can thus balance the energy requirement and hydrodynamic instability control at both ablator/fuel interface and hot-spot/fuel interface. This investigation has implication in the fusion ignition at current mega-joule laser facilities.

  4. Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours, and density dependence of the scaling exponent

    SciTech Connect

    Bailey, Nicholas P.; Bøhling, Lasse; Veldhorst, Arno A.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2013-11-14

    We derive exact results for the rate of change of thermodynamic quantities, in particular, the configurational specific heat at constant volume, C{sub V}, along configurational adiabats (curves of constant excess entropy S{sub ex}). Such curves are designated isomorphs for so-called Roskilde liquids, in view of the invariance of various structural and dynamical quantities along them. The slope of the isomorphs in a double logarithmic representation of the density-temperature phase diagram, γ, can be interpreted as one third of an effective inverse power-law potential exponent. We show that in liquids where γ increases (decreases) with density, the contours of C{sub V} have smaller (larger) slope than configurational adiabats. We clarify also the connection between γ and the pair potential. A fluctuation formula for the slope of the C{sub V}-contours is derived. The theoretical results are supported with data from computer simulations of two systems, the Lennard-Jones fluid, and the Girifalco fluid. The sign of dγ/dρ is thus a third key parameter in characterizing Roskilde liquids, after γ and the virial-potential energy correlation coefficient R. To go beyond isomorph theory we compare invariance of a dynamical quantity, the self-diffusion coefficient, along adiabats and C{sub V}-contours, finding it more invariant along adiabats.

  5. Spatial adiabatic passage: a review of recent progress

    NASA Astrophysics Data System (ADS)

    Menchon-Enrich, R.; Benseny, A.; Ahufinger, V.; Greentree, A. D.; Busch, Th; Mompart, J.

    2016-07-01

    Adiabatic techniques are known to allow for engineering quantum states with high fidelity. This requirement is currently of large interest, as applications in quantum information require the preparation and manipulation of quantum states with minimal errors. Here we review recent progress on developing techniques for the preparation of spatial states through adiabatic passage, particularly focusing on three state systems. These techniques can be applied to matter waves in external potentials, such as cold atoms or electrons, and to classical waves in waveguides, such as light or sound.

  6. Quantum dynamics by the constrained adiabatic trajectory method

    SciTech Connect

    Leclerc, A.; Jolicard, G.; Guerin, S.; Killingbeck, J. P.

    2011-03-15

    We develop the constrained adiabatic trajectory method (CATM), which allows one to solve the time-dependent Schroedinger equation constraining the dynamics to a single Floquet eigenstate, as if it were adiabatic. This constrained Floquet state (CFS) is determined from the Hamiltonian modified by an artificial time-dependent absorbing potential whose forms are derived according to the initial conditions. The main advantage of this technique for practical implementation is that the CFS is easy to determine even for large systems since its corresponding eigenvalue is well isolated from the others through its imaginary part. The properties and limitations of the CATM are explored through simple examples.

  7. Adiabatic regularisation of power spectra in k-inflation

    SciTech Connect

    Alinea, Allan L.; Kubota, Takahiro; Nakanishi, Yukari; Naylor, Wade E-mail: kubota@celas.osaka-u.ac.jp E-mail: naylor@phys.sci.osaka-u.ac.jp

    2015-06-01

    We look at the question posed by Parker et al. about the effect of UV regularisation on the power spectrum for inflation. Focusing on the slow-roll k-inflation, we show that up to second order in the Hubble and sound flow parameters, the adiabatic regularisation of such model leads to no difference in the power spectrum apart from certain cases that violate near scale-invariant power spectra. Furthermore, extending to non-minimal k-inflation, we establish the equivalence of the subtraction terms in the adiabatic regularisation of the power spectrum in Jordan and Einstein frames.

  8. Dynamics with the effective adiabatic theory: The Bloch equations

    NASA Astrophysics Data System (ADS)

    Carmeli, Benny; Chandler, David

    1988-07-01

    This paper extends our earlier work on the effective adiabatic theory [J. Chem. Phys. 82, 3400 (1985)] to study relaxation of a two-level system coupled to a Gaussian dissipative bath—the spin-boson problem. Bloch equations are derived which, under the limited circumstances described herein, treat the role of bath fluctuations omitted in the equilibrium effective adiabatic reference system. Applications to the Lorentzian dissipative bath show that the theory agrees closely with numerical simulation results. Application to an Ohmic bath shows that the theory is in agreement with currently accepted results concerned with the problem of macroscopic quantum coherence.

  9. Adiabatic State Conversion and Pulse Transmission in Optomechanical Systems

    NASA Astrophysics Data System (ADS)

    Tian, Lin

    2012-04-01

    Optomechanical systems with strong coupling can be a powerful medium for quantum state engineering of the cavity modes. Here, we show that quantum state conversion between cavity modes of distinctively different wavelengths can be realized with high fidelity by adiabatically varying the effective optomechanical couplings. The conversion fidelity for Gaussian states is derived by solving the Langevin equation in the adiabatic limit. Meanwhile, we also show that traveling photon pulses can be transmitted between different input and output channels with high fidelity and the output pulse can be engineered via the optomechanical couplings.

  10. Gravitational Chern-Simons and the adiabatic limit

    SciTech Connect

    McLellan, Brendan

    2010-12-15

    We compute the gravitational Chern-Simons term explicitly for an adiabatic family of metrics using standard methods in general relativity. We use the fact that our base three-manifold is a quasiregular K-contact manifold heavily in this computation. Our key observation is that this geometric assumption corresponds exactly to a Kaluza-Klein Ansatz for the metric tensor on our three-manifold, which allows us to translate our problem into the language of general relativity. Similar computations have been performed by Guralnik et al.[Ann. Phys. 308, 222 (2008)], although not in the adiabatic context.

  11. Anti-correlated vibrations drive fast non-adiabatic light harvesting

    NASA Astrophysics Data System (ADS)

    Jonas, David

    2015-03-01

    We have recently shown that intramolecular vibrations shared across pigments can drive electronic energy transfer beyond the Born-Oppenheimer framework developed by Forster. The key features of this mechanism are a small change in vibrational equilibrium (less than the zero point amplitude) upon electronic excitation of the pigments and vibrational resonance with the adiabatic electronic energy gap. For identical pigments, delocalized, anti-correlated vibrations increase the speed of energy transfer. The same anti-correlated vibrations are excited by an electronically enhanced Raman process on the ground electronic state of photosynthetic antennas, and these vibrational wavepackets generate all of the reported signatures of photosynthetic energy transfer in femtosecond two-dimensional Fourier transform spectra. The talk will discuss how these results are generalized for differences between donor and acceptor and for multiple vibrations. This material is based upon work supported by the Air Force Office of Scientific Research under AFOSR Award No. FA9550-14-1-0258.

  12. Transition from adiabatic inspiral to plunge into a spinning black hole

    SciTech Connect

    Kesden, Michael

    2011-05-15

    A test particle of mass {mu} on a bound geodesic of a Kerr black hole of mass M>>{mu} will slowly inspiral as gravitational radiation extracts energy and angular momentum from its orbit. This inspiral can be considered adiabatic when the orbital period is much shorter than the time scale on which energy is radiated, and quasicircular when the radial velocity is much less than the azimuthal velocity. Although the inspiral always remains adiabatic provided {mu}<energy and angular momentum. This difference determines how a black hole's spin changes following a test-particle merger, and can be extrapolated to help predict the mass and spin of the final black hole produced in finite-mass-ratio black-hole mergers. Our new contribution is particularly important for nearly maximally spinning black holes, as it can affect whether a merger produces a naked singularity.

  13. Adiabatic approximation in time-dependent reduced-density-matrix functional theory

    SciTech Connect

    Requist, Ryan; Pankratov, Oleg

    2010-04-15

    With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the occupation numbers of single-particle orbitals, are obtained from the constrained minimization of the instantaneous ground-state energy functional rather than from their dynamical equations. The performance of the approximation vis-a-vis nonadiabatic effects is assessed in real-time simulations of a two-site Hubbard model. Due to Landau-Zener-type transitions, the system evolves into a nonstationary state with persistent oscillations in the observables. The amplitude of the oscillations displays a strongly nonmonotonic dependence on the strength of the electron-electron interaction and the rate of variation of the external potential. We interpret an associated resonance behavior in the phase of the oscillations in terms of 'scattering' with spectator energy levels. To clarify the motivation for the minimization condition, we derive a sequence of energy functionals E{sub v}{sup (n)}, for which the corresponding sequence of minimizing one-matrices is asymptotic to the exact one-matrix in the adiabatic limit.

  14. Adiabatic channel capture theory applied to cold atom-molecule reactions: Li + CaH \\to LiH + Ca at 1K

    NASA Astrophysics Data System (ADS)

    Tscherbul, Timur V.; Buchachenko, Alexei A.

    2015-03-01

    We use quantum and classical adiabatic capture theories to study the chemical reaction Li + CaH \\to LiH + Ca. Using a recently developed ab initio potential energy surface, which provides an accurate representation of long-range interactions in the entrance reaction channel, we calculate the adiabatic channel potentials by diagonalizing the Li-CaH Hamiltonian as a function of the atom-molecule separation. The resulting adiabatic channel potentials are used to calculate both the classical and quantum capture probabilities as a function of collision energy, as well as the temperature dependencies of the partial and total reaction rates. The calculated reaction rate agrees well with the measured value at 1 K (V Singh et al 2012 Phys. Rev. Lett. 108 203201), suggesting that the title reaction proceeds without an activation barrier. The calculated classical adiabatic capture rate agrees well with the quantum result in the multiple-partial-wave regime of relevance to the experiment. Significant differences are found only in the ultracold limit (T\\lt 1 mK), demonstrating that adiabatic capture theories can predict the reaction rates with nearly quantitative accuracy in the multiple-partial-wave regime.

  15. Adiabatic frequency conversion with a sign flip in the coupling

    NASA Astrophysics Data System (ADS)

    Hristova, H. S.; Rangelov, A. A.; Montemezzani, G.; Vitanov, N. V.

    2016-09-01

    Adiabatic frequency conversion is a method recently developed in nonlinear optics [H. Suchowski, D. Oron, A. Arie, and Y. Silberberg, Phys. Rev. A 78, 063821 (2008), 10.1103/PhysRevA.78.063821], using ideas from the technique of rapid adiabatic passage (RAP) via a level crossing in quantum physics. In this method, the coupling coefficients are constant and the phase mismatch is chirped adiabatically. In this work, we propose another method for adiabatic frequency conversion, in which the phase mismatch is constant and the coupling is a pulse-shaped function with a sign flip (i.e., a phase step of π ) at its maximum. Compared to the RAP method, our technique has comparable efficiency but it is simpler to implement for it only needs two bulk crystals with opposite χ(2 ) nonlinearity. Moreover, because our technique requires constant nonzero frequency mismatch and has zero conversion efficiency on exact frequency matching, it can be used as a frequency filter.

  16. Failure of geometric electromagnetism in the adiabatic vector Kepler problem

    SciTech Connect

    Anglin, J.R.; Schmiedmayer, J.

    2004-02-01

    The magnetic moment of a particle orbiting a straight current-carrying wire may precess rapidly enough in the wire's magnetic field to justify an adiabatic approximation, eliminating the rapid time dependence of the magnetic moment and leaving only the particle position as a slow degree of freedom. To zeroth order in the adiabatic expansion, the orbits of the particle in the plane perpendicular to the wire are Keplerian ellipses. Higher-order postadiabatic corrections make the orbits precess, but recent analysis of this 'vector Kepler problem' has shown that the effective Hamiltonian incorporating a postadiabatic scalar potential ('geometric electromagnetism') fails to predict the precession correctly, while a heuristic alternative succeeds. In this paper we resolve the apparent failure of the postadiabatic approximation, by pointing out that the correct second-order analysis produces a third Hamiltonian, in which geometric electromagnetism is supplemented by a tensor potential. The heuristic Hamiltonian of Schmiedmayer and Scrinzi is then shown to be a canonical transformation of the correct adiabatic Hamiltonian, to second order. The transformation has the important advantage of removing a 1/r{sup 3} singularity which is an artifact of the adiabatic approximation.

  17. Fast Quasi-Adiabatic Gas Cooling: An Experiment Revisited

    ERIC Educational Resources Information Center

    Oss, S.; Gratton, L. M.; Calza, G.; Lopez-Arias, T.

    2012-01-01

    The well-known experiment of the rapid expansion and cooling of the air contained in a bottle is performed with a rapidly responsive, yet very cheap thermometer. The adiabatic, low temperature limit is approached quite closely and measured with our apparatus. A straightforward theoretical model for this process is also presented and discussed.…

  18. Digitized adiabatic quantum computing with a superconducting circuit.

    PubMed

    Barends, R; Shabani, A; Lamata, L; Kelly, J; Mezzacapo, A; Las Heras, U; Babbush, R; Fowler, A G; Campbell, B; Chen, Yu; Chen, Z; Chiaro, B; Dunsworth, A; Jeffrey, E; Lucero, E; Megrant, A; Mutus, J Y; Neeley, M; Neill, C; O'Malley, P J J; Quintana, C; Roushan, P; Sank, D; Vainsencher, A; Wenner, J; White, T C; Solano, E; Neven, H; Martinis, John M

    2016-06-09

    Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

  19. Cosmological solutions in spatially curved universes with adiabatic particle production

    NASA Astrophysics Data System (ADS)

    Aresté Saló, Llibert; de Haro, Jaume

    2017-03-01

    We perform a qualitative and thermodynamic study of two models when one takes into account adiabatic particle production. In the first one, there is a constant particle production rate, which leads to solutions depicting the current cosmic acceleration but without inflation. The other one has solutions that unify the early and late time acceleration. These solutions converge asymptotically to the thermal equilibrium.

  20. A Kinetic Study of the Adiabatic Polymerization of Acrylamide.

    ERIC Educational Resources Information Center

    Thomson, R. A. M.

    1986-01-01

    Discusses theory, procedures, and results for an experiment which demonstrates the application of basic physics to chemical problems. The experiment involves the adiabatic process, in which polymerization carried out in a vacuum flask is compared to the theoretical prediction of the model with the temperature-time curve obtained in practice. (JN)

  1. Adiabatic State Conversion and Photon Transmission in Optomechanical Systems

    NASA Astrophysics Data System (ADS)

    Tian, Lin

    2012-02-01

    Light-matter interaction in optomechanical systems in the strong coupling regime can be explored as a tool to transfer cavity states and to transmit photon pulses. Here, we show that quantum state conversion between cavity modes with different wavelengths can be realized with high fidelity by adiabatically varying the effective optomechanical couplings. During this adiabatic process, the quantum state is preserved in the dark mode of the cavities, similar to the adiabatic transfer schemes in EIT systems. The fidelity for gaussian states is derived by solving the Langevin equation in the adiabatic limit and shows negligible dependence on the mechanical noise. We also show that an input pulse can be transmitted to an output channel with a different wavelength via the effective optomechanical couplings. The condition for optimal transmission is derived in the frequency domain. Input pulses with a narrow spectral width can be transmitted with high fidelity. For input pulses with a large spectral width, the shape of the output pulses can be manipulated by applying time-dependent effective couplings. (1) L. Tian, arXiv:1111.2119. (2) L. Tian and H. L. Wang, Phys. Rev. A 82, 053806 (2010).

  2. When an Adiabatic Irreversible Expansion or Compression Becomes Reversible

    ERIC Educational Resources Information Center

    Anacleto, Joaquim; Ferreira, J. M.; Soares, A. A.

    2009-01-01

    This paper aims to contribute to a better understanding of the concepts of a "reversible process" and "entropy". For this purpose, an adiabatic irreversible expansion or compression is analysed, by considering that an ideal gas is expanded (compressed), from an initial pressure P[subscript i] to a final pressure P[subscript f], by being placed in…

  3. Non-adiabatic transition probability dependence on conical intersection topography

    NASA Astrophysics Data System (ADS)

    Malhado, João Pedro; Hynes, James T.

    2016-11-01

    We derive a closed form analytical expression for the non-adiabatic transition probability for a distribution of trajectories passing through a generic conical intersection (CI), based on the Landau-Zener equation for the non-adiabatic transition probability for a single straight-line trajectory in the CI's vicinity. We investigate the non-adiabatic transition probability's variation with topographical features and find, for the same crossing velocity, no intrinsic difference in efficiency at promoting non-adiabatic decay between peaked and sloped CIs, a result in contrast to the commonly held view. Any increased efficiency of peaked over sloped CIs is thus due to dynamical effects rather than to any increased transition probability of topographical origin. It is also shown that the transition probability depends in general on the direction of approach to the CI, and that the coordinates' reduced mass can affect the transition probability via its influence on the CI topography in mass-scaled coordinates. The resulting predictions compare well with surface hopping simulation results.

  4. Non-adiabatic transition probability dependence on conical intersection topography.

    PubMed

    Malhado, João Pedro; Hynes, James T

    2016-11-21

    We derive a closed form analytical expression for the non-adiabatic transition probability for a distribution of trajectories passing through a generic conical intersection (CI), based on the Landau-Zener equation for the non-adiabatic transition probability for a single straight-line trajectory in the CI's vicinity. We investigate the non-adiabatic transition probability's variation with topographical features and find, for the same crossing velocity, no intrinsic difference in efficiency at promoting non-adiabatic decay between peaked and sloped CIs, a result in contrast to the commonly held view. Any increased efficiency of peaked over sloped CIs is thus due to dynamical effects rather than to any increased transition probability of topographical origin. It is also shown that the transition probability depends in general on the direction of approach to the CI, and that the coordinates' reduced mass can affect the transition probability via its influence on the CI topography in mass-scaled coordinates. The resulting predictions compare well with surface hopping simulation results.

  5. Digitized adiabatic quantum computing with a superconducting circuit

    NASA Astrophysics Data System (ADS)

    Barends, R.; Shabani, A.; Lamata, L.; Kelly, J.; Mezzacapo, A.; Heras, U. Las; Babbush, R.; Fowler, A. G.; Campbell, B.; Chen, Yu; Chen, Z.; Chiaro, B.; Dunsworth, A.; Jeffrey, E.; Lucero, E.; Megrant, A.; Mutus, J. Y.; Neeley, M.; Neill, C.; O'Malley, P. J. J.; Quintana, C.; Roushan, P.; Sank, D.; Vainsencher, A.; Wenner, J.; White, T. C.; Solano, E.; Neven, H.; Martinis, John M.

    2016-06-01

    Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

  6. The calculation of adiabatic-connection curves from full configuration-interaction densities: two-electron systems.

    PubMed

    Teale, A M; Coriani, S; Helgaker, T

    2009-03-14

    The Lieb formulation of density-functional theory is briefly reviewed and its straightforward generalization to arbitrary electron-electron interaction strengths discussed, leading to the introduction of density-fixed and potential-fixed adiabatic connections. An iterative scheme for the calculation of the Lieb functionals under the appropriate constraints is outlined following the direct optimization approach of Wu and Yang [J. Chem. Phys. 118, 2498 (2003)]. First- and second-order optimization schemes for the calculation of accurate adiabatic-connection integrands are investigated and compared; the latter is preferred both in terms of computational efficiency and accuracy. The scheme is applicable to systems of any number of electrons. However, to determine the accuracy that may be achieved, the present work focuses on two-electron systems for which a number of simplifications may be exploited. The procedure is applied to the helium isoelectronic series and the H(2) molecule. The resulting adiabatic-connection curves yield the full configuration-interaction exchange-correlation energies extrapolated to the basis-set limit. The relationship between the Kohn-Sham and natural orbitals as functions of the electron-electron interaction strength is explored in detail for H(2). The accuracy with which the exchange-correlation contributions to the modified local potential can be determined is discussed. The new accurate adiabatic-connection curves are then compared with some recently investigated approximate forms calculated using accurate full configuration-interaction input data. This study demonstrates that the adiabatic-connection integrand may be determined accurately and efficiently, providing important insights into the link between the Kohn-Sham and traditional quantum-chemical treatments of the exchange-correlation problem in electronic-structure theory.

  7. Electronic excitation of H{sub 2} by {ital e}{sup +} impact using adiabatic nuclear rotation model

    SciTech Connect

    Mukherjee, T.; Ghosh, A.S.

    1996-06-01

    The adiabatic nuclear rotation (ANR) model has been employed to obtain rotational excitation cross sections for electronically elastic and electronic excitation processes in {ital e}{sup +}-H{sub 2} scattering. The present results are compared with the more accurate laboratory-frame rotational close-coupling approximation (LFCCA) predictions. The electronically inelastic rotational excitation results using the ANR model differ from the corresponding LFCCA results near the electronic excitation threshold energies. {copyright} {ital 1996 The American Physical Society.}

  8. Sub-adiabatic perpendicular electron heating across high-Mach number collisionless shocks

    NASA Astrophysics Data System (ADS)

    Sundkvist, D. J.; Mozer, F.

    2012-12-01

    Spacecraft observations of a high Mach number quasi-perpendicular bow shock with high plasma beta have revealed electrons that were sub-adiabatic through the shock ramp because they were less heated than expected from conservation of the first adiabatic invariant. This stands out in contrast to existing theories of electron heating at collisionless shocks in which the electrons are adiabatically heated through compression or more-than-adiabatically heated due to additional effects such as anomalous resistivity induced by microinstabilites.

  9. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    SciTech Connect

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

    2015-12-31

    We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  10. Universal fault-tolerant adiabatic quantum computing with quantum dots or donors

    NASA Astrophysics Data System (ADS)

    Landahl, Andrew

    I will present a conceptual design for an adiabatic quantum computer that can achieve arbitrarily accurate universal fault-tolerant quantum computations with a constant energy gap and nearest-neighbor interactions. This machine can run any quantum algorithm known today or discovered in the future, in principle. The key theoretical idea is adiabatic deformation of degenerate ground spaces formed by topological quantum error-correcting codes. An open problem with the design is making the four-body interactions and measurements it uses more technologically accessible. I will present some partial solutions, including one in which interactions between quantum dots or donors in a two-dimensional array can emulate the desired interactions in second-order perturbation theory. I will conclude with some open problems, including the challenge of reformulating Kitaev's gadget perturbation theory technique so that it preserves fault tolerance. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  11. A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface.

    PubMed

    Zanetti-Polzi, Laura; Corni, Stefano

    2016-04-21

    A methodology is proposed to investigate electron transfer reactions between redox-active biomolecular systems (e.g. a protein) and inorganic surfaces. The whole system is modelled at the atomistic level using classical molecular dynamics - making an extensive sampling of the system's configurations possible - and the energies associated with the redox-active complex reduction are calculated using a hybrid quantum/classical approach along the molecular dynamics trajectory. The non-adiabaticity is introduced a posteriori using a Monte Carlo approach based on the Landau-Zener theory extended to treat a metal surface. This approach thus allows us to investigate the role of the energy fluctuations, determined by the dynamical evolution of the system, as well as the role of non-adiabaticity in affecting the kinetic rate of the electron transfer reaction. Most notably, it allows us to investigate the two contributions separately, hence achieving a detailed picture of the mechanisms that determine the rate. The analysis of the system configurations also allows us to relate the estimated electronic coupling to the structural and dynamic properties of the system. As a test case, the methodology is here applied to study the electron transfer reaction between cytochrome c and a gold surface. The results obtained explain the different electron transfer rates experimentally measured for two different concentrations of proteins on the electrode surface.

  12. Three-Body Coulomb Functions in the Hyperspherical Adiabatic Expansion Method

    NASA Astrophysics Data System (ADS)

    Garrido, E.; Kievsky, A.; Viviani, M.

    2016-12-01

    In this work we describe a numerical method devised to compute continuum three-body wave functions. The method is implemented using the hyperspherical adiabatic expansion for the three-body wave function imposing a box boundary condition. The continuum energy spectrum results discretized and, for specific quantum number values, all the possible incoming and outgoing channels are simultaneously computed. For a given energy, the hyperradial continuum functions form a matrix whose ij-term refers to specific incoming and outgoing channels. When applied to three-body systems interacting only through the Coulomb potential, this method provides the adiabatic representation of the regular three-body Coulomb wave function. The computation of the irregular Coulomb wave function representation is also discussed. These regular and irregular Coulomb functions can be used to extract the S-matrix for those reactions where, together with some short-range potential, the Coulomb interaction is also present. The method is illustrated in the case of the 3→ 3 process of three alpha particles.

  13. Pulsed spheromak reactor with adiabatic compression

    SciTech Connect

    Fowler, T K

    1999-03-29

    Extrapolating from the Pulsed Spheromak reactor and the LINUS concept, we consider ignition achieved by injecting a conducting liquid into the flux conserver to compress a low temperature spheromak created by gun injection and ohmic heating. The required energy to achieve ignition and high gain by compression is comparable to that required for ohmic ignition and the timescale is similar so that the mechanical power to ignite by compression is comparable to the electrical power to ignite ohmically. Potential advantages and problems are discussed. Like the High Beta scenario achieved by rapid fueling of an ohmically ignited plasma, compression must occur on timescales faster than Taylor relaxation.

  14. Performance of Indirectly-Driven Capsule Implosions on NIF Using Adiabat-Shaping

    NASA Astrophysics Data System (ADS)

    Robey, Harry

    2015-11-01

    Indirectly-driven capsule implosions are being conducted on the National Ignition Facility (NIF). Early experiments conducted during the National Ignition Campaign (NIC) were driven by a laser pulse with a relatively low-power initial foot (``low-foot''), which was designed to keep the deuterium-tritium (DT) fuel on a low adiabat to achieve a high fuel areal density (ρR). These implosions were successful in achieving high ρR, but fell significantly short of the predicted neutron yield. A leading candidate to explain this degraded performance was ablation front instability growth, which can lead to the mixing of ablator material with the DT fuel layer and in extreme cases into the central DT hot spot. A subsequent campaign employing a modified laser pulse with increased power in the foot (``high-foot'') was designed to reduce the adverse effects of ablation front instability growth. These implosions have been very successful, increasing neutron yields by more than an order of magnitude, but at the expense of reduced fuel compression. To bridge these two regimes, a series of implosions have been designed to simultaneously achieve both high stability and high ρR. These implosions employ adiabat-shaping, where the driving laser pulse is high in the initial picket similar to the high-foot to retain the favorable stability properties at the ablation front. The remainder of the foot is similar to that of the low-foot, driving a lower velocity shock into the DT fuel to keep the adiabat low and compression high. This talk will present results and analysis of these implosions and will discuss implications for improved implosion performance. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  15. Adiabatic sweep cross-polarization magic-angle-spinning NMR of half-integer quadrupolar spins

    NASA Astrophysics Data System (ADS)

    Wi, Sungsool; Kim, Chul; Schurko, Robert; Frydman, Lucio

    2017-04-01

    The use of frequency-swept radiofrequency (rf) pulses for enhancing signals in the magic-angle spinning (MAS) spectra of half-integer quadrupolar nuclides was explored. The broadband adiabatic inversion cross-polarization magic-angle spinning (BRAIN-CPMAS) method, involving an adiabatic inversion pulse on the S-channel and a simultaneous rectangular spin-lock pulse on the I-channel (1H), was applied to I(1/2) → S(3/2) systems. Optimal BRAIN-CPMAS matching conditions were found to involve low rf pulse strengths for both the I- and S-spin channels. At these low and easily attainable rf field strengths, level-crossing events among the energy levels | 3 / 2 >, | 1 / 2 >, | - 1 / 2 >, | - 3 / 2 > that are known to complicate the CPMAS of quadrupolar nuclei, are mostly avoided. Zero- and double-quantum polarization transfer modes, akin to those we have observed for I(1/2) → S(1/2) polarization transfers, were evidenced by these analyses even in the presence of the quadrupolar interaction. 1H-23Na and 1H-11B BRAIN-CPMAS conditions were experimentally explored on model compounds by optimizing the width of the adiabatic sweep, as well as the rf pulse powers of the 1H and 23Na/11B channels, for different MAS rates. The experimental data obtained on model compounds containing spin-3/2 nuclides, matched well predictions from numerical simulations and from an average Hamiltonian theory model. Extensions to half-integer spin nuclides with higher spins and potential applications of this BRAIN-CPMAS approach are discussed.

  16. 1H-2H cross-polarization NMR in fast spinning solids by adiabatic sweeps

    NASA Astrophysics Data System (ADS)

    Wi, Sungsool; Schurko, Robert; Frydman, Lucio

    2017-03-01

    Cross-polarization (CP) experiments employing frequency-swept radiofrequency (rf) pulses have been successfully used in static spin systems for obtaining broadband signal enhancements. These experiments have been recently extended to heteronuclear I, S = spin-1/2 nuclides under magic-angle spinning (MAS), by applying adiabatic inversion pulses along the S (low-γ) channel while simultaneously applying a conventional spin-locking pulse on the I-channel (1H). This study explores an extension of this adiabatic frequency sweep concept to quadrupolar nuclei, focusing on CP from 1H (I = 1/2) to 2H spins (S = 1) undergoing fast MAS (νr = 60 kHz). A number of new features emerge, including zero- and double-quantum polarization transfer phenomena that depend on the frequency offsets of the swept pulses, the rf pulse powers, and the MAS spinning rate. An additional mechanism found operational in the 1H-2H CP case that was absent in the spin-1/2 counterpart, concerns the onset of a pseudo-static zero-quantum CP mode, driven by a quadrupole-modulated rf/dipolar recoupling term arising under the action of MAS. The best CP conditions found at these fast spinning rates correspond to double-quantum transfers, involving weak 2H rf field strengths. At these easily attainable (ca. 10 kHz) rf field conditions, adiabatic level-crossings among the {|1 ⟩ ,|0 ⟩ ,|-1 ⟩ } mS energy levels, which are known to complicate the CP MAS of quadrupolar nuclei, are avoided. Moreover, the CP line shapes generated in this manner are very close to the ideal 2H MAS spectral line shapes, facilitating the extraction of quadrupolar coupling parameters. All these features were corroborated with experiments on model compounds and justified using numerical simulations and average Hamiltonian theory models. Potential applications of these new phenomena, as well as extensions to higher spins S, are briefly discussed.

  17. Probing the many energy-transfer processes in the photosynthetic light-harvesting complex II at 77 K using energy-selective sub-picosecond transient absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Visser, H. M.; Kleima, F. J.; van Stokkum, I. H. M.; van Grondelle, R.; van Amerongen, H.

    1996-10-01

    The dynamics of energy equilibration in the main plant light-harvesting complex, LHCII, at a temperature of 77 K was probed using sub-picosecond excitation pulses at 649, 661, 672 and 682 nm and detection of the resulting difference absorption spectra from 630 to 700 nm. We find three distinct chlorophyll b to chlorophyll a (Chl a) transfer times, of < 0.3, 0.6 and 4-9 ps, respectively. From a comparison of the amplitudes of the bleaching signal, a plausible scheme for the Chl b to Chl a transfer in the LHCII complex is proposed. Two Chl b molecules transfer energy to Chl a in less than 0.3 ps, two Chl b molecules transfer with 0.6 ps and one Chl b has a transfer time of 4-9 ps. In the Chl a absorption region, a 2.4 ps energy-transfer process from a pigment absorbing around 661 nm, and a 0.4 ps process from a pigment absorbing around 672 nm is found. Furthermore, evidence is found for slow, 10-20 ps energy-transfer processes between some of the Chl a molecules. The data are compared to model calculations using the 3.4 Å LHCII monomer structure (containing 5 Chl b and 7 Chl a molecules) and Förster energy transfer. We conclude that the observed energy-transfer rates are consistent with both the preliminary assignment of the Chl identities ( a or b) of Kühlbrandt et al. and a recent proposal for the arrangement of some of the transition dipole moments (Gülen et al.). Singlet-singlet and singlet-triplet annihilation processes are observed in two different experiments, and both these processes occur with time constants of 2-3 and 12-20 ps, suggesting that both annihilation pathways are at least partly limited by slow energy transfer. The wide range of observed time constants in the equilibration, from < 0.3 to ˜ 20 ps, most likely reflects the irregular arrangement of the pigments in the complex, which shows much less symmetry than the recently obtained structure of the peripheral antenna complex of purple bacteria, LH-II (McDermott et al.).

  18. Temperature effect on back electron-transfer reactions within a geminate radical pair: The influence of the solvent on the adiabaticity of the process

    NASA Astrophysics Data System (ADS)

    Vauthey, Eric; Suppan, Paul

    1989-12-01

    A study of the temperature dependence (from 233 to 353 K) of the rate of back electron-transfer reactions within geminate radical pairs by measurement of the free radical yield is reported. The radical pair is generated by photoinduced electron transfer with rhodamine 6G and oxazine 118 cations as electron acceptors and aromatic amines and methoxy-benzene derivatives as electron donors in acetonitrile, methanol and ethanol. In acetonitrile, the back electron transfer is non-adiabatic and apparent negative activation energies are observed for barrierless reactions. In alcohol solvents, an anomalously large temperature dependence is observed, which is attributed to a solvent-controlled adiabatic behaviour.

  19. Sideband excitation of trapped ions by rapid adiabatic passage for manipulation of motional states

    SciTech Connect

    Watanabe, T.; Nomura, S.; Toyoda, K.; Urabe, S.

    2011-09-15

    We describe an analysis and experimental results of the manipulation of motional states of a single trapped {sup 40}Ca{sup +} ion based on sideband excitation by rapid adiabatic passage. When the sideband transition is excited by rapid adiabatic passage, adiabaticity may be affected by ac Stark shifts. We investigate the influence of ac Stark shifts and compensate for these shifts with an additional laser field. This makes the population transfer by rapid adiabatic passage more robust with respect to experimental parameters. Finally, we manipulate the motional states and generate motional Fock states of a single {sup 40}Ca{sup +} ion by rapid adiabatic passage with ac Stark compensation.

  20. Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.

    PubMed

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2015-10-14

    Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity

  1. Self-organization in foliated phase space: Construction of a scale hierarchy by adiabatic invariants of magnetized particles

    NASA Astrophysics Data System (ADS)

    Yoshida, Z.; Mahajan, S. M.

    2014-07-01

    Adiabatic invariants foliate phase space, and impart a macro-scale hierarchy by separating microscopic variables. On a macroscopic leaf, long-scale ordered structures are created while maximizing entropy. A plasma confined in a magnetosphere is invoked to unveil the organizing principle-in the vicinity of a magnetic dipole, the plasma self-organizes to a state with a steep density gradient. The resulting nontrivial structure has maximum entropy in an appropriate, constrained phase space. One could view such a phase space as a leaf foliated in terms of Casimir invariants-adiabatic invariants measuring the number of quasi-particles (macroscopic representation of periodic motions) are identified as the relevant Casimir invariants. The density clump is created in response to the inhomogeneity of the energy levels (frequencies) of the quasi-particles.

  2. Adiabatic thermostatistics of the two parameter entropy and the role of Lambert’s W-function in its applications

    NASA Astrophysics Data System (ADS)

    Chandrashekar, R.; Segar, J.

    2013-10-01

    A unified framework to describe the adiabatic class of ensembles in the generalized statistical mechanics based on Schwämmle-Tsallis two parameter (q,q‧) entropy is proposed. The generalized form of the equipartition theorem, virial theorem and the adiabatic theorem are derived. Each member of the class of ensembles is illustrated using the classical nonrelativistic ideal gas and we observe that the heat functions could be written in terms of the Lambert’s W-function in the large N limit. In the microcanonical ensemble we study the effect of gravitational field on classical nonrelativistic ideal gas and a system of hard rods in one dimension and compute their respective internal energy and specific heat. We found that the specific heat can take both positive and negative values depending on the range of the deformation parameters, unlike the case of one parameter Tsallis entropy.

  3. Adiabatic theory of solitons fed by dispersive waves

    NASA Astrophysics Data System (ADS)

    Pickartz, Sabrina; Bandelow, Uwe; Amiranashvili, Shalva

    2016-09-01

    We consider scattering of low-amplitude dispersive waves at an intense optical soliton which constitutes a nonlinear perturbation of the refractive index. Specifically, we consider a single-mode optical fiber and a group velocity matched pair: an optical soliton and a nearly perfectly reflected dispersive wave, a fiber-optical analog of the event horizon. By combining (i) an adiabatic approach that is used in soliton perturbation theory and (ii) scattering theory from quantum mechanics, we give a quantitative account of the evolution of all soliton parameters. In particular, we quantify the increase in the soliton peak power that may result in the spontaneous appearance of an extremely large, so-called champion soliton. The presented adiabatic theory agrees well with the numerical solutions of the pulse propagation equation. Moreover, we predict the full frequency band of the scattered dispersive waves and explain an emerging caustic structure in the space-time domain.

  4. Adiabatic far-field sub-diffraction imaging.

    PubMed

    Cang, Hu; Salandrino, Alessandro; Wang, Yuan; Zhang, Xiang

    2015-08-10

    The limited resolution of a conventional optical imaging system stems from the fact that the fine feature information of an object is carried by evanescent waves, which exponentially decays in space and thus cannot reach the imaging plane. We introduce here an adiabatic lens, which utilizes a geometrically conformal surface to mediate the interference of slowly decompressed electromagnetic waves at far field to form images. The decompression is satisfying an adiabatic condition, and by bridging the gap between far field and near field, it allows far-field optical systems to project an image of the near-field features directly. Using these designs, we demonstrated the magnification can be up to 20 times and it is possible to achieve sub-50 nm imaging resolution in visible. Our approach provides a means to extend the domain of geometrical optics to a deep sub-wavelength scale.

  5. Engineering adiabaticity at an avoided crossing with optimal control

    NASA Astrophysics Data System (ADS)

    Chasseur, T.; Theis, L. S.; Sanders, Y. R.; Egger, D. J.; Wilhelm, F. K.

    2015-04-01

    We investigate ways to optimize adiabaticity and diabaticity in the Landau-Zener model with nonuniform sweeps. We show how diabaticity can be engineered with a pulse consisting of a linear sweep augmented by an oscillating term. We show that the oscillation leads to jumps in populations whose value can be accurately modeled using a model of multiple, photon-assisted Landau-Zener transitions, which generalizes work by Wubs et al. [New J. Phys. 7, 218 (2005)], 10.1088/1367-2630/7/1/218. We extend the study on diabaticity using methods derived from optimal control. We also show how to preserve adiabaticity with optimal pulses at limited time, finding a nonuniform quantum speed limit.

  6. Adiabatic molecular-dynamics-simulation-method studies of kinetic friction

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Sokoloff, J. B.

    2005-06-01

    An adiabatic molecular-dynamics method is developed and used to study the Muser-Robbins model for dry friction (i.e., nonzero kinetic friction in the slow sliding speed limit). In this model, dry friction between two crystalline surfaces rotated with respect to each other is due to mobile molecules (i.e., dirt particles) adsorbed at the interface. Our adiabatic method allows us to quickly locate interface potential-well minima, which become unstable during sliding of the surfaces. Since dissipation due to friction in the slow sliding speed limit results from mobile molecules dropping out of such unstable wells, our method provides a way to calculate dry friction, which agrees extremely well with results found by conventional molecular dynamics for the same system, but our method is more than a factor of 10 faster.

  7. Steam bottoming cycle for an adiabatic diesel engine

    NASA Technical Reports Server (NTRS)

    Poulin, E.; Demier, R.; Krepchin, I.; Walker, D.

    1984-01-01

    Steam bottoming cycles using adiabatic diesel engine exhaust heat which projected substantial performance and economic benefits for long haul trucks were studied. Steam cycle and system component variables, system cost, size and performance were analyzed. An 811 K/6.90 MPa state of the art reciprocating expander steam system with a monotube boiler and radiator core condenser was selected for preliminary design. The costs of the diesel with bottoming system (TC/B) and a NASA specified turbocompound adiabatic diesel with aftercooling with the same total output were compared, the annual fuel savings less the added maintenance cost was determined to cover the increase initial cost of the TC/B system in a payback period of 2.3 years. Steam bottoming system freeze protection strategies were developed, technological advances required for improved system reliability are considered and the cost and performance of advanced systes are evaluated.

  8. Adiabatic approximation and fluctuations in exciton-polariton condensates

    NASA Astrophysics Data System (ADS)

    Bobrovska, Nataliya; Matuszewski, Michał

    2015-07-01

    We study the relation between the models commonly used to describe the dynamics of nonresonantly pumped exciton-polariton condensates, namely the ones described by the complex Ginzburg-Landau equation, and by the open-dissipative Gross-Pitaevskii equation including a separate equation for the reservoir density. In particular, we focus on the validity of the adiabatic approximation and small density fluctuations approximation that allow one to reduce the coupled condensate-reservoir dynamics to a single partial differential equation. We find that the adiabatic approximation consists of three independent analytical conditions that have to be fulfilled simultaneously. By investigating stochastic versions of the two corresponding models, we verify that the breakdown of these approximations can lead to discrepancies in correlation lengths and distributions of fluctuations. Additionally, we consider the phase diffusion and number fluctuations of a condensate in a box, and show that self-consistent description requires treatment beyond the typical Bogoliubov approximation.

  9. Confinement loss in adiabatic photonic crystal fiber tapers

    NASA Astrophysics Data System (ADS)

    Kuhlmey, Boris T.; Nguyen, Hong C.; Steel, M. J.; Eggleton, Benjamin J.

    2006-09-01

    We numerically study confinement loss in photonic crystal fiber (PCF) tapers and compare our results with previously published experimental data. Agreement between theory and experiment requires taking into account hole shrinkage during the tapering process, which we measure by using a noninvasive technique. We show that losses are fully explained within the adiabatic approximation and that they are closely linked to the existence of a fundamental core-mode cutoff. This cutoff is equivalent to the core-mode cutoff in depressed-cladding fibers, so that losses in PCF tapers can be obtained semiquantitatively from an equivalent depressed-cladding fiber model. Finally, we discuss the definition of adiabaticity in this open boundary problem.

  10. Adiabatic far-field sub-diffraction imaging

    PubMed Central

    Cang, Hu; Salandrino, Alessandro; Wang, Yuan; Zhang, Xiang

    2015-01-01

    The limited resolution of a conventional optical imaging system stems from the fact that the fine feature information of an object is carried by evanescent waves, which exponentially decays in space and thus cannot reach the imaging plane. We introduce here an adiabatic lens, which utilizes a geometrically conformal surface to mediate the interference of slowly decompressed electromagnetic waves at far field to form images. The decompression is satisfying an adiabatic condition, and by bridging the gap between far field and near field, it allows far-field optical systems to project an image of the near-field features directly. Using these designs, we demonstrated the magnification can be up to 20 times and it is possible to achieve sub-50 nm imaging resolution in visible. Our approach provides a means to extend the domain of geometrical optics to a deep sub-wavelength scale. PMID:26258769

  11. Fluctuations of work in nearly adiabatically driven open quantum systems.

    PubMed

    Suomela, S; Salmilehto, J; Savenko, I G; Ala-Nissila, T; Möttönen, M

    2015-02-01

    We extend the quantum jump method to nearly adiabatically driven open quantum systems in a way that allows for an accurate account of the external driving in the system-environment interaction. Using this framework, we construct the corresponding trajectory-dependent work performed on the system and derive the integral fluctuation theorem and the Jarzynski equality for nearly adiabatic driving. We show that such identities hold as long as the stochastic dynamics and work variable are consistently defined. We numerically study the emerging work statistics for a two-level quantum system and find that the conventional diabatic approximation is unable to capture some prominent features arising from driving, such as the continuity of the probability density of work. Our results reveal the necessity of using accurate expressions for the drive-dressed heat exchange in future experiments probing jump time distributions.

  12. Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

    DOE PAGES

    Fernandez-Alberti, Sebastian; Makhov, Dmitry V.; Tretiak, Sergei; ...

    2016-03-10

    Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method, a new variant of the MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic coupling terms needed for dynamics simulation are calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. In conclusion, a comparative analysis of our results obtained using MCE-TDDB, the conventional Ehrenfest method and the surface-hopping approach with and without decoherence corrections is presented.

  13. Reverse engineering of a nonlossy adiabatic Hamiltonian for non-Hermitian systems

    NASA Astrophysics Data System (ADS)

    Wu, Qi-Cheng; Chen, Ye-Hong; Huang, Bi-Hua; Xia, Yan; Song, Jie

    2016-11-01

    We generalize the quantum adiabatic theorem to the non-Hermitian system and build a strict adiabaticity condition to make the adiabatic evolution nonlossy when taking into account the effect of the adiabatic phase. According to the strict adiabaticity condition, the nonadiabatic couplings and the effect of the imaginary part of adiabatic phase should be eliminated as much as possible. Also, the non-Hermitian Hamiltonian reverse-engineering method is proposed for adiabatically driving an artificial quantum state. A concrete two-level system is adopted to show the usefulness of the reverse-engineering method. We obtain the desired target state by adjusting extra rotating magnetic fields at a predefined time. Furthermore, the numerical simulation shows that certain noise and dissipation in the systems are no longer undesirable but play a positive role in the scheme. Therefore, the scheme is quite useful for quantum information processing in some dissipative systems.

  14. Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System.

    PubMed

    Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

    2017-03-31

    The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian S_{z}I_{z} on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

  15. Geometric Phase for Adiabatic Evolutions of General Quantum States

    SciTech Connect

    Wu, Biao; Liu, Jie; Niu, Qian; Singh, David J

    2005-01-01

    The concept of a geometric phase (Berry's phase) is generalized to the case of noneigenstates, which is applicable to both linear and nonlinear quantum systems. This is particularly important to nonlinear quantum systems, where, due to the lack of the superposition principle, the adiabatic evolution of a general state cannot be described in terms of eigenstates. For linear quantum systems, our new geometric phase reduces to a statistical average of Berry's phases. Our results are demonstrated with a nonlinear two-level model.

  16. Adiabatic modulation of cnoidal wave by Kuznetsov - Ma soliton

    NASA Astrophysics Data System (ADS)

    Makarov, V. A.; Petnikova, V. M.; Shuvalov, V. V.

    2016-08-01

    The problem of nonlinear interaction of a cnoidal wave (a “fast” component of vector light field) with localized in time and periodic in space control signal in the form of Kuznetsov-Ma soliton (a "slow" component of the same field) is analytically solved in the adiabatic approximation. The conditions which must be fulfilled for stable propagation of the obtained solution with amplitude and frequency modulation are determined.

  17. Adiabatic pipelining: a key to ternary computing with quantum dots.

    PubMed

    Pečar, P; Ramšak, A; Zimic, N; Mraz, M; Lebar Bajec, I

    2008-12-10

    The quantum-dot cellular automaton (QCA), a processing platform based on interacting quantum dots, was introduced by Lent in the mid-1990s. What followed was an exhilarating period with the development of the line, the functionally complete set of logic functions, as well as more complex processing structures, however all in the realm of binary logic. Regardless of these achievements, it has to be acknowledged that the use of binary logic is in computing systems mainly the end result of the technological limitations, which the designers had to cope with in the early days of their design. The first advancement of QCAs to multi-valued (ternary) processing was performed by Lebar Bajec et al, with the argument that processing platforms of the future should not disregard the clear advantages of multi-valued logic. Some of the elementary ternary QCAs, necessary for the construction of more complex processing entities, however, lead to a remarkable increase in size when compared to their binary counterparts. This somewhat negates the advantages gained by entering the ternary computing domain. As it turned out, even the binary QCA had its initial hiccups, which have been solved by the introduction of adiabatic switching and the application of adiabatic pipeline approaches. We present here a study that introduces adiabatic switching into the ternary QCA and employs the adiabatic pipeline approach to successfully solve the issues of elementary ternary QCAs. What is more, the ternary QCAs presented here are sizewise comparable to binary QCAs. This in our view might serve towards their faster adoption.

  18. Competing adiabatic Thouless pumps in enlarged parameter spaces

    NASA Astrophysics Data System (ADS)

    Lopes, Pedro L. e. S.; Ghaemi, Pouyan; Ryu, Shinsei; Hughes, Taylor L.

    2016-12-01

    The transfer of conserved charges through insulating matter via smooth deformations of the Hamiltonian is known as quantum adiabatic, or Thouless, pumping. Central to this phenomenon are Hamiltonians whose insulating gap is controlled by a multidimensional (usually two-dimensional) parameter space in which paths can be defined for adiabatic changes in the Hamiltonian, i.e., without closing the gap. Here, we extend the concept of Thouless pumps of band insulators by considering a larger, three-dimensional parameter space. We show that the connectivity of this parameter space is crucial for defining quantum pumps, demonstrating that, as opposed to the conventional two-dimensional case, pumped quantities depend not only on the initial and final points of Hamiltonian evolution but also on the class of the chosen path and preserved symmetries. As such, we distinguish the scenarios of closed/open paths of Hamiltonian evolution, finding that different closed cycles can lead to the pumping of different quantum numbers, and that different open paths may point to distinct scenarios for surface physics. As explicit examples, we consider models similar to simple models used to describe topological insulators, but with doubled degrees of freedom compared to a minimal topological insulator model. The extra fermionic flavors from doubling allow for extra gapping terms/adiabatic parameters—besides the usual topological mass which preserves the topology-protecting discrete symmetries—generating an enlarged adiabatic parameter space. We consider cases in one and three spatial dimensions, and our results in three dimensions may be realized in the context of crystalline topological insulators, as we briefly discuss.

  19. Adiabatic Compression Sensitivity of Liquid Fuels and Monopropellants

    DTIC Science & Technology

    2007-11-02

    Sensitivity of Liquid Fuels and Monopropellants " 46’b Internat’I Instrumentation Syrup (Bellevue, WA, 30 Apr- 04 May 00) (Statement A) (Deadline: 30 Dec...99) Adiabatic Compression Sensitivity of Liquid Fuels and Monopropellants Ismail M. K. Ismail Tom W. Hawkins Senior Engineer/Scientist Group Leader...hazard sensitivity, propellants, fuels, oxidizers ABSTRACT Liquid rocket fuels and monopropellants can be sensitive to rapid compression. Such liquids

  20. Experimental aspects of the adiabatic approach in estimating the effect of electron screening on alpha decay

    SciTech Connect

    Karpeshin, F. F.; Trzhaskovskaya, M. B.

    2015-12-15

    Special features of the effect of the electron shell on alpha decay that have important experimental implications are studied within the adiabatic approach. The magnitude of the effect is about several tenths of a percent or smaller, depending on the transition energy and on the atomic number. A dominant role of inner shells is shown: more than 80% of the effect is saturated by 1s electrons. This circumstance plays a crucial role for experiments, making it possible to measure this small effect by a difference method in the same storage rings via a comparison of, for example, decay probabilities in bare nuclei and heliumlike ions. The reasons behind the relative success and the applicability limits of the frozen-shell model, which has been used to calculate the effect in question for more than half a century, are analyzed. An interesting experiment aimed at studying charged alpha-particle states is proposed. This experiment will furnish unique information for testing our ideas of the interplay of nonadiabatic and adiabatic processes.

  1. New empirical correlations for sizing adiabatic capillary tubes in refrigeration systems

    NASA Astrophysics Data System (ADS)

    Shodiya, S.; Aahar, A. A.; Henry, N.; Darus, A. N.

    2012-06-01

    This paper presents new empirical correlations that have been developed for sizing adiabatic capillary tubes used in small vapor compression refrigeration and air-conditioning systems. A numerical model which is based on the basic equations of conservation of mass, momentum and energy was developed. Colebrook's formulation was used to determine the single phase friction factor. The two-phase viscosity models - Cicchitti et al., Dukler et al. and McAdam et al. were used based on the recommendation from literature to determine the two-phase viscosity factor. The developed numerical model was validated using the experimental data from literature. The numerical model was used to study the effects of relevant parameters on capillary tube length and the results showed that the length of capillary tube increase with increase in condensing temperature, subcooling, and inner diameter of tube but decrease with increase in surface roughness and mass flow rate. Thereafter, empirical correlation of the capillary tube length with the five dependent variables was presented. The empirical models are validated using experimental data from literature. Different from the previous studies, the empirical models have a large set of refrigerants and wide operating conditions. The developed correlation can be used as an effective tool for sizing adiabatic capillary tube with system models working with alternative refrigerants.

  2. Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions.

    PubMed

    Aliotta, Francesco; Giaquinta, Paolo V; Pochylski, Mikolaj; Ponterio, Rosina C; Prestipino, Santi; Saija, Franz; Vasi, Cirino

    2013-05-14

    The irreversible return of a supercooled liquid to stable thermodynamic equilibrium often begins as a fast process which adiabatically drives the system to solid-liquid coexistence. Only at a later stage will solidification proceed with the expected exchange of thermal energy with the external bath. In this paper we discuss some aspects of the adiabatic freezing of metastable water at constant pressure. In particular, we investigated the thermal behavior of the isobaric gap between the molar volume of supercooled water and that of the warmer ice-water mixture which eventually forms at equilibrium. The available experimental data at ambient pressure, extrapolated into the metastable region within the scheme provided by the reference IAPWS-95 formulation, show that water ordinarily expands upon (partially) freezing under isenthalpic conditions. However, the same scheme also suggests that, for increasing undercoolings, the volume gap is gradually reduced and eventually vanishes at a temperature close to the currently estimated homogeneous ice nucleation temperature. This behavior is contrasted with that of substances which do not display a volumetric anomaly. The effect of increasing pressures on the alleged volume crossover from an expanded to a contracted ice-water mixture is also discussed.

  3. Taple-top imaging of the non-adiabatically driven isomerization in the acetylene cation

    NASA Astrophysics Data System (ADS)

    Beaulieu, Samuel; Ibrahim, Heide; Wales, Benji; Schmidt, Bruno E.; Thiré, Nicolas; Bisson, Éric; Hebeisen, Christoph T.; Wanie, Vincent; Giguere, Mathieu; Kieffer, Jean-Claude; Sanderson, Joe; Schuurman, Michael S.; Légaré, François

    2014-05-01

    One of the primary goals of modern ultrafast science is to follow nuclear and electronic evolution of molecules as they undergo a photo-chemical reaction. Most of the interesting dynamics phenomena in molecules occur when an electronically excited state is populated. When the energy difference between electronic ground and excited states is large, Free Electron Laser (FEL) and HHG-based VUV sources were, up to date, the only light sources able to efficiently initiate those non-adiabatic dynamics. We have developed a simple table-top approach to initiate those rich dynamics via multiphoton absorption. As a proof of principle, we studied the ultrafast isomerization of the acetylene cation. We have chosen this model system for isomerization since the internal conversion mechanism which leads to proton migration is still under debate since decades. Using 266 nm multiphoton absorption as a pump and 800 nm induced Coulomb Explosion as a probe, we have shoot the first high-resolution molecular movie of the non-adiabatically driven proton migration in the acetylene cation. The experimental results are in excellent agreement with high level ab initio trajectory simulations.

  4. Adiabatic quenches and characterization of amplitude excitations in a continuous quantum phase transition.

    PubMed

    Hoang, Thai M; Bharath, Hebbe M; Boguslawski, Matthew J; Anquez, Martin; Robbins, Bryce A; Chapman, Michael S

    2016-08-23

    Spontaneous symmetry breaking occurs in a physical system whenever the ground state does not share the symmetry of the underlying theory, e.g., the Hamiltonian. This mechanism gives rise to massless Nambu-Goldstone modes and massive Anderson-Higgs modes. These modes provide a fundamental understanding of matter in the Universe and appear as collective phase or amplitude excitations of an order parameter in a many-body system. The amplitude excitation plays a crucial role in determining the critical exponents governing universal nonequilibrium dynamics in the Kibble-Zurek mechanism (KZM). Here, we characterize the amplitude excitations in a spin-1 condensate and measure the energy gap for different phases of the quantum phase transition. At the quantum critical point of the transition, finite-size effects lead to a nonzero gap. Our measurements are consistent with this prediction, and furthermore, we demonstrate an adiabatic quench through the phase transition, which is forbidden at the mean field level. This work paves the way toward generating entanglement through an adiabatic phase transition.

  5. Risk evaluation on the basis of pressure rate measured by automatic pressure tracking adiabatic calorimeter.

    PubMed

    Iwata, Yusaku; Koseki, Hiroshi

    2008-11-15

    An automatic pressure tracking adiabatic calorimeter (APTAC) had been employed to obtain the thermokinetic and the vapor pressure data during runaway reactions. The APTAC is an adiabatic calorimeter with a large-scale sample mass and low thermal inertia, and is an extremely useful tool for assessing thermal hazards of reactive chemicals. The data obtained by the APTAC are important information for the design of the safe industrial process. The thermodynamics parameters and the gas production were discussed on the basis of the experimental data of various concentrations and weights of di-tert-butyl peroxide (DTBP)/toluene solution for the purpose of investigating the properties of the APTAC data. The thermal decomposition of DTBP was studied on the basis of the temperature data and the pressure data obtained by the APTAC. The activation energy and the frequency factor of DTBP are nearly constant and the same as the literature values in the concentrations between 20 and 60 wt.%. The pressure rise due to gas production is important data for designing the relief vent of a reactor. The time history of the gas production was investigated with various weights and concentrations. The total gas production index, which had the vapor pressure correction, was 1.0 in the decomposition of DTBP.

  6. Adiabatic quenches and characterization of amplitude excitations in a continuous quantum phase transition

    PubMed Central

    Hoang, Thai M.; Bharath, Hebbe M.; Boguslawski, Matthew J.; Anquez, Martin; Robbins, Bryce A.; Chapman, Michael S.

    2016-01-01

    Spontaneous symmetry breaking occurs in a physical system whenever the ground state does not share the symmetry of the underlying theory, e.g., the Hamiltonian. This mechanism gives rise to massless Nambu–Goldstone modes and massive Anderson–Higgs modes. These modes provide a fundamental understanding of matter in the Universe and appear as collective phase or amplitude excitations of an order parameter in a many-body system. The amplitude excitation plays a crucial role in determining the critical exponents governing universal nonequilibrium dynamics in the Kibble–Zurek mechanism (KZM). Here, we characterize the amplitude excitations in a spin-1 condensate and measure the energy gap for different phases of the quantum phase transition. At the quantum critical point of the transition, finite-size effects lead to a nonzero gap. Our measurements are consistent with this prediction, and furthermore, we demonstrate an adiabatic quench through the phase transition, which is forbidden at the mean field level. This work paves the way toward generating entanglement through an adiabatic phase transition. PMID:27503886

  7. Adiabatic quenches and characterization of amplitude excitations in a continuous quantum phase transition

    NASA Astrophysics Data System (ADS)

    Hoang, Thai M.; Bharath, Hebbe M.; Boguslawski, Matthew J.; Anquez, Martin; Robbins, Bryce A.; Chapman, Michael S.

    2016-08-01

    Spontaneous symmetry breaking occurs in a physical system whenever the ground state does not share the symmetry of the underlying theory, e.g., the Hamiltonian. This mechanism gives rise to massless Nambu-Goldstone modes and massive Anderson-Higgs modes. These modes provide a fundamental understanding of matter in the Universe and appear as collective phase or amplitude excitations of an order parameter in a many-body system. The amplitude excitation plays a crucial role in determining the critical exponents governing universal nonequilibrium dynamics in the Kibble-Zurek mechanism (KZM). Here, we characterize the amplitude excitations in a spin-1 condensate and measure the energy gap for different phases of the quantum phase transition. At the quantum critical point of the transition, finite-size effects lead to a nonzero gap. Our measurements are consistent with this prediction, and furthermore, we demonstrate an adiabatic quench through the phase transition, which is forbidden at the mean field level. This work paves the way toward generating entanglement through an adiabatic phase transition.

  8. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    SciTech Connect

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficient as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.

  9. Adiabatic shear mechanisms for the hard cutting process

    NASA Astrophysics Data System (ADS)

    Yue, Caixu; Wang, Bo; Liu, Xianli; Feng, Huize; Cai, Chunbin

    2015-05-01

    The most important consequence of adiabatic shear phenomenon is formation of sawtooth chip. Lots of scholars focused on the formation mechanism of sawtooth, and the research often depended on experimental approach. For the present, the mechanism of sawtooth chip formation still remains some ambiguous aspects. This study develops a combined numerical and experimental approach to get deeper understanding of sawtooth chip formation mechanism for Polycrystalline Cubic Boron Nitride (PCBN) tools orthogonal cutting hard steel GCr15. By adopting the Johnson-Cook material constitutive equations, the FEM simulation model established in this research effectively overcomes serious element distortions and cell singularity in high strain domain caused by large material deformation, and the adiabatic shear phenomenon is simulated successfully. Both the formation mechanism and process of sawtooth are simulated. Also, the change features regarding the cutting force as well as its effects on temperature are studied. More specifically, the contact of sawtooth formation frequency with cutting force fluctuation frequency is established. The cutting force and effect of cutting temperature on mechanism of adiabatic shear are investigated. Furthermore, the effects of the cutting condition on sawtooth chip formation are researched. The researching results show that cutting feed has the most important effect on sawtooth chip formation compared with cutting depth and speed. This research contributes a better understanding of mechanism, feature of chip formation in hard turning process, and supplies theoretical basis for the optimization of hard cutting process parameters.

  10. Irreconcilable difference between quantum walks and adiabatic quantum computing

    NASA Astrophysics Data System (ADS)

    Wong, Thomas G.; Meyer, David A.

    2016-06-01

    Continuous-time quantum walks and adiabatic quantum evolution are two general techniques for quantum computing, both of which are described by Hamiltonians that govern their evolutions by Schrödinger's equation. In the former, the Hamiltonian is fixed, while in the latter, the Hamiltonian varies with time. As a result, their formulations of Grover's algorithm evolve differently through Hilbert space. We show that this difference is fundamental; they cannot be made to evolve along each other's path without introducing structure more powerful than the standard oracle for unstructured search. For an adiabatic quantum evolution to evolve like the quantum walk search algorithm, it must interpolate between three fixed Hamiltonians, one of which is complex and introduces structure that is stronger than the oracle for unstructured search. Conversely, for a quantum walk to evolve along the path of the adiabatic search algorithm, it must be a chiral quantum walk on a weighted, directed star graph with structure that is also stronger than the oracle for unstructured search. Thus, the two techniques, although similar in being described by Hamiltonians that govern their evolution, compute by fundamentally irreconcilable means.

  11. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    DOE PAGES

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; ...

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

  12. Adiabatic dynamics with classical noise in optical lattice

    NASA Astrophysics Data System (ADS)

    Xu, Guanglei; Daley, Andrew

    2016-05-01

    The technique of adiabatic state preparation is an interesting potential tool for the realisation of sensitive many-body states with ultra-cold atoms at low temperatures. However, questions remain regarding the influence of classical noise in these adiabatic dynamics. We investigate such dynamics in a situation where a level dressing scheme can make amplitude noise in an optical lattice proportional to the Hamiltonian, leading to a quantum Zeno effect for non-adiabatic transitions. We compute the dynamics using stochastic many-body Schrödinger equation and master equation approaches. Taking the examples of 1D Bose-Hubbard model from Mott insulator phase to superfluid phase and comparing with analytical calculations for a two-level system, we demonstrate that when the total time for the process is limited, properly transformed noise can lead to an increased final fidelity in the state preparation. We consider the dynamics also in the presence of imperfections, studying the resulting heating and dephasing for the many-body states, and identifying optimal regimes for future experiments.

  13. Experimental implementation of an adiabatic quantum optimization algorithm

    NASA Astrophysics Data System (ADS)

    Steffen, Matthias; van Dam, Wim; Hogg, Tad; Breyta, Greg; Chuang, Isaac

    2003-03-01

    A novel quantum algorithm using adiabatic evolution was recently presented by Ed Farhi [1] and Tad Hogg [2]. This algorithm represents a remarkable discovery because it offers new insights into the usefulness of quantum resources. An experimental demonstration of an adiabatic algorithm has remained beyond reach because it requires an experimentally accessible Hamiltonian which encodes the problem and which must also be smoothly varied over time. We present tools to overcome these difficulties by discretizing the algorithm and extending average Hamiltonian techniques [3]. We used these techniques in the first experimental demonstration of an adiabatic optimization algorithm: solving an instance of the MAXCUT problem using three qubits and nuclear magnetic resonance techniques. We show that there exists an optimal run-time of the algorithm which can be predicted using a previously developed decoherence model. [1] E. Farhi et al., quant-ph/0001106 (2000) [2] T. Hogg, PRA, 61, 052311 (2000) [3] W. Rhim, A. Pines, J. Waugh, PRL, 24,218 (1970)

  14. A model study of assisted adiabatic transfer of population in the presence of collisional dephasing

    SciTech Connect

    Masuda, Shumpei; Rice, Stuart A.

    2015-06-28

    Previous studies have demonstrated that when experimental conditions generate non-adiabatic dynamics that prevents highly efficient population transfer between states of an isolated system by stimulated Raman adiabatic passage (STIRAP), the addition of an auxiliary counter-diabatic field (CDF) can restore most or all of that efficiency. This paper examines whether that strategy is also successful in a non-isolated system in which the energies of the states fluctuate, e.g., when a solute is subject to collisions with solvent. We study population transfer in two model systems: (i) the three-state system used by Demirplak and Rice [J. Chem. Phys. 116, 8028 (2002)] and (ii) a four-state system, derived from the simulation studies of Demirplak and Rice [J. Chem. Phys. 125, 194517 (2006)], that mimics HCl in liquid Ar. Simulation studies of the vibrational manifold of HCl in dense fluid Ar show that the collision induced vibrational energy level fluctuations have asymmetric distributions. Representations of these asymmetric energy level fluctuation distributions are used in both models (i) and (ii). We identify three sources of degradation of the efficiency of STIRAP generated selective population transfer in model (ii): too small pulse areas of the laser fields, unwanted interference arising from use of strong fields, and the vibrational detuning. For both models (i) and (ii), our examination of the efficiency of STIRAP + CDF population transfer under the influence of the asymmetric distribution of the vibrational energy fluctuations shows that there is a range of field strengths and pulse durations under which STIRAP + CDF control of population transfer has greater efficiency than does STIRAP generated population transfer.

  15. Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

    NASA Astrophysics Data System (ADS)

    Xie, Changjian; Zhu, Xiaolei; Ma, Jianyi; Yarkony, David R.; Xie, Daiqian; Guo, Hua

    2015-03-01

    Non-adiabatic processes play an important role in photochemistry, but the mechanism for conversion of electronic energy to chemical energy is still poorly understood. To explore the possibility of vibrational control of non-adiabatic dynamics in a prototypical photoreaction, namely, the A-band photodissociation of NH 3 ( X ˜ 1 A 1 ) , full-dimensional state-to-state quantum dynamics of symmetric or antisymmetric stretch excited NH 3 ( X ˜ 1 A 1 ) is investigated on recently developed coupled diabatic potential energy surfaces. The experimentally observed H atom kinetic energy distributions are reproduced. However, contrary to previous inferences, the NH 2 ( A ˜ 2 A 1 ) /NH 2 ( X ˜ 2 B 1 ) branching ratio is found to be small regardless of the initial preparation of NH 3 ( X ˜ 1 A 1 ) , while the internal state distribution of the preeminent fragment, NH 2 ( X ˜ 2 B 1 ) , is found to depend strongly on the initial vibrational excitation of NH 3 ( X ˜ 1 A 1 ) . The slow H atoms in photodissociation mediated by the antisymmetric stretch fundamental state are due to energy sequestered in the internally excited NH 2 ( X ˜ 2 B 1 ) fragment, rather than in NH 2 ( A ˜ 2 A 1 ) as previously proposed. The high internal excitation of the NH 2 ( X ˜ 2 B 1 ) fragment is attributed to the torques exerted on the molecule as it passes through the conical intersection seam to the ground electronic state of NH3. Thus in this system, contrary to previous assertions, the control of electronic state branching by selective excitation of ground state vibrational modes is concluded to be ineffective. The juxtaposition of precise quantum mechanical results with complementary results based on quasi-classical surface hopping trajectories provides significant insights into the non-adiabatic process.

  16. Storm time impulsive enhancements of energetic oxygen due to adiabatic acceleration of preexisting warm oxygen in the inner magnetosphere

    NASA Astrophysics Data System (ADS)

    Keika, Kunihiro; Seki, Kanako; Nosé, Masahito; Machida, Shinobu; Miyoshi, Yoshizumi; Lanzerotti, Louis J.; Mitchell, Donald G.; Gkioulidou, Matina; Turner, Drew; Spence, Harlan; Larsen, Brian A.

    2016-08-01

    We examine enhancements of energetic (>50 keV) oxygen ions observed by the Radiation Belt Storm Probes Ion Composition Experiment (RBSPICE) instrument on board the Van Allen Probes spacecraft in the inner magnetosphere (L ~ 6) at 22-23 h magnetic local time (MLT) during an injection event of the 6 June 2013 storm. Simultaneous observations by two Van Allen Probes spacecraft located close together (~0.5 RE) indicate that particle injections occurred in the premidnight sector (< ~24 h MLT). We also examine the evolution of the proton and oxygen energy spectra at L ~ 6 during the injection event. The spectral slope did not significantly change during the storm. The oxygen phase space density (PSD) was shifted toward higher PSD in a wide range of the first adiabatic invariant. The spectral evolution manifests the characteristics of adiabatic acceleration and density increase of oxygen ions. Warm (0.1-10 keV) oxygen measured by the Helium, Oxygen, Proton, and Electron (HOPE) instrument was enhanced prior to the storm mostly in magnetic field-aligned directions. The most reasonable scenario of this event is that warm oxygen ions that preexisted in the inner magnetosphere were picked up and adiabatically transported and accelerated by spatially localized, temporarily impulsive electric fields.

  17. 2 - 12 Minute Quasi-Periodic Variations of 50 - 1000 keV Trapped Electron Fluxes Detected in the Afternoon Magnetosphere. 2. Theory of Adiabatic Modulations,

    DTIC Science & Technology

    1975-09-02

    in %~e Af~ev,..,. M~4 ~OCUMENT IDENTIFICATION DISTRIBEION STATEMENTA DISTRBUIBUTIONMEN AVILABT CODES JUSTIF VAIND/RSEILDT CESE DISTRIBUTION STM DATE...magnetosphere is compressed (Inflated) adiabatically, the particle energy and the mirror points will be altered (Mcllwain, lQ66; Kaufmann, 1974; Murphy...particle energy and pitch-angle changes that occur for particles that mirror off the equator. Also, using the Liou- ville Theorem and a siven initial

  18. Thermal behavior, specific heat capacity and adiabatic time-to-explosion of G(FOX-7).

    PubMed

    Xu, Kangzhen; Song, Jirong; Zhao, Fengqi; Ma, Haixia; Gao, Hongxu; Chang, Chunran; Ren, Yinghui; Hu, Rongzu

    2008-10-30

    [H(2)N=C(NH(2))(2)](+)(FOX-7)(-)-G(FOX-7) was prepared by mixing FOX-7 and guanidinium chloride solution in potassium hydroxide solution. Its thermal decomposition was studied under the non-isothermal conditions with DSC and TG/DTG methods. The apparent activation energy (E) and pre-exponential constant (A) of the two exothermic decomposition stages were obtained by Kissinger's method and Ozawa's method, respectively. The critical temperature of thermal explosion (T(b)) was obtained as 201.72 degrees C. The specific heat capacity of G(FOX-7) was determined with Micro-DSC method and theoretical calculation method and the standard molar specific heat capacity is 282.025 J mol(-1) K(-1) at 298.15 K. Adiabatic time-to-explosion of G(FOX-7) was also calculated to be a certain value between 13.95 and 15.66 s.

  19. Effect of adiabatic square ribs on natural convection in an asymmetrically heated channel

    NASA Astrophysics Data System (ADS)

    Abidi-Saad, Aissa; Kadja, Mahfoud; Popa, Catalin; Polidori, Guillaume

    2017-02-01

    A 2-D numerical simulation is carried out to investigate the effect of two adiabatic square ribs on laminar flow and heat transfer in an asymmetrically heated channel. The two ribs are symmetrically located on each wall, exactly above the heating zone. The computational procedure is made by solving the unsteady bi-dimensional continuity, momentum and energy equations with the finite volume method. The investigations focused more specifically on the influence of ribs sizes on the flow structure and heat transfer enhancement. The results showed that the variation of ribs sizes significantly alters the heat transfer and fluid flow distribution along the channel, especially in the vicinity of protrusions. Also, the results show that streamlines, isotherms, and the number, sizes and formation of vortex structures inside the channel strongly depend on the size of protrusions. The changes in heat transfer parameters have also been presented.

  20. Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution

    NASA Astrophysics Data System (ADS)

    Huo, Pengfei; Coker, David F.

    2011-11-01

    An approach for treating dissipative, non-adiabatic quantum dynamics in general model systems at finite temperature based on linearizing the density matrix evolution in the forward-backward path difference for the environment degrees of freedom is presented. We demonstrate that the approach can capture both short time coherent quantum dynamics and long time thermal equilibration in an application to excitation energy transfer in a model photosynthetic light harvesting complex. Results are also presented for some nonadiabatic scattering models which indicate that, even though the method is based on a "mean trajectory" like scheme, it can accurately capture electronic population branching through multiple avoided crossing regions and that the approach offers a robust and reliable way to treat quantum dynamical phenomena in a wide range of condensed phase applications.

  1. Finding Adiabatically Bound Anions of Guanine through a Combinatorial Computational Approach

    SciTech Connect

    Haranczyk, Maciej; Gutowski, Maciej S.

    2005-09-15

    In summary, guanine supports many adiabatically bound valence anions, which result from enamine-imine transformations of the most stable neutral tautomers. These stable anionic tautomers have been found using combinatorial-computational prescreening at the B3LYP level of theory followed by CCSD(T)/aug-cc-pVDZ calculations. The new anionic tautomers contradict a common opinion that guanine has the lowest electron affinity among nucleobases. The new anionic tautomers might be formed in the course of dissociative electron attachment followed by a hydrogen atom attachment to a carbon atom. They might affect the structure and properties of DNA and RNA exposed to low-energy electrons. Chemical transformations of DNA triggered by the new anionic tautomers will be explored in our future studies.

  2. Static stability of the Jovian atmospheres estimated from moist adiabatic profiles

    NASA Astrophysics Data System (ADS)

    Sugiyama, Ko-ichiro; Odaka, Masatsugu; Kuramoto, Kiyoshi; Hayashi, Yoshi-Yuki

    2006-02-01

    The dependency of static stability N2 of the Jovian atmospheres on the abundances of condensible elements is considered by calculating the moist adiabatic profiles. An optimal minimization method of the Gibbs free energy is utilized to obtain equilibrium compositions in order to cover a variety of basic elements. It is shown that CH4 is one of the dominant contributors to producing a stable layer in the Uranian atmosphere. On Jupiter, R. K. Achterberg and A. P. Ingersoll (1989) have shown that, at low water abundances, N2 is proportional to the H2O abundance. In the present study, we show that this relationship does not hold when the H2O abundance is larger than approximately 5 × solar. A rough estimation of wave speed indicates that the abundance of 10 × solar is marginal to explain the SL9-induced wave speed as that of an internal gravity wave.

  3. The quantum and thermodynamical characteristics of fission taking into account adiabatic and nonadiabatic modes of motion

    SciTech Connect

    Kadmensky, S. G.

    2007-09-15

    In the framework of the quantum theory of spontaneous and low-energy induced fission, the nature of quantum and thermodynamical properties of a fissioning system is analyzed taking into account adiabatic and nonadiabatic modes of motion for different fission stages. It is shown that, owing to the influence of the Coriolis interaction, the states of the fissile nucleus and of primary fission products are cold and strongly nonequilibrium. The important role of superfluid and pairing nucleon-nucleon correlations for binary and ternary fission is demonstrated. The mechanism of pumping of high values of relative orbital momenta and spins of fission fragments for binary and ternary fission and the nonevaporation mechanism of formation of third particles for ternary fission are investigated. The anisotropies and P-odd, P-even, and T-odd asymmetries for angular distributions of fission products are analyzed.

  4. Octave-spanning coherent mid-IR generation via adiabatic difference frequency conversion.

    PubMed

    Suchowski, Haim; Krogen, Peter R; Huang, Shu-Wei; Kärtner, Franz X; Moses, Jeffrey

    2013-11-18

    We demonstrate efficient downconversion of a near-IR broadband optical parametric chirped pulse amplifier (OPCPA) pulse to a 1.1-octave-spanning mid-IR pulse (measured at -10 dB of peak) via a single nonlinearly and adiabatically chirped quasi-phase-matching grating in magnesium oxide doped lithium niobate. We report a spectrum spanning from 2 to 5 μm and obtained by near full photon number conversion of μJ-energy OPCPA pulses spanning 680-870 nm mixed with a narrowband 1047-nm pulse. The conversion process is shown to be robust for various input broadband OPA pulses and suitable for post-amplification conversion for many near-IR systems.

  5. Development of an Adiabatic Demagnetization Refrigerator for X-ray Microcalorimeter Operations

    NASA Astrophysics Data System (ADS)

    Fujimoto, Ryuichi; Sato, Kosuke; Wada, Akane; Yatsu, Takahiro; Hoshino, Akio; Murakami, Toshio; Shinozaki, Keisuke

    2010-10-01

    An X-ray microcalorimeter is a non-dispersive spectrometer that measures the energy of an incident X-ray photon as a temperature rise. Operated at <0.1 K, it achieves very high resolving power. We are developing X-ray microcalorimeters for future γ-ray burst observations, and are now setting up a compact adiabatic demagnetization refrigerator (ADR) for X-ray microcalorimeter operations. We fabricated a paramagnetic salt pill, and integrated it with a superconducting magnet and a heat-switch in a dedicated He cryostat. By applying a magnetic field of 2.6 T at the bath temperature of 1.8 K, it achieved 0.1 K. The attainable temperature and the hold time were, however, limited due to unexpected heat load. We also successfully measured a resistance-temperature characteristics of a superconducting transition edge.

  6. Extended adiabatic blast waves and a model of the soft X-ray background. [interstellar matter

    NASA Technical Reports Server (NTRS)

    Cox, D. P.; Anderson, P. R.

    1981-01-01

    An analytical approximation is generated which follows the development of an adiabatic spherical blast wave in a homogeneous ambient medium of finite pressure. An analytical approximation is also presented for the electron temperature distribution resulting from coulomb collisional heating. The dynamical, thermal, ionization, and spectral structures are calculated for blast waves of energy E sub 0 = 5 x 10 to the 50th power ergs in a hot low-density interstellar environment. A formula is presented for estimating the luminosity evolution of such explosions. The B and C bands of the soft X-ray background, it is shown, are reproduced by such a model explosion if the ambient density is about .000004 cm, the blast radius is roughly 100 pc, and the solar system is located inside the shocked region. Evolution in a pre-existing cavity with a strong density gradient may, it is suggested, remove both the M band and OVI discrepancies.

  7. Shortcuts to adiabaticity by counterdiabatic driving for trapped-ion displacement in phase space

    PubMed Central

    An, Shuoming; Lv, Dingshun; del Campo, Adolfo; Kim, Kihwan

    2016-01-01

    The application of adiabatic protocols in quantum technologies is severely limited by environmental sources of noise and decoherence. Shortcuts to adiabaticity by counterdiabatic driving constitute a powerful alternative that speed up time-evolution while mimicking adiabatic dynamics. Here we report the experimental implementation of counterdiabatic driving in a continuous variable system, a shortcut to the adiabatic transport of a trapped ion in phase space. The resulting dynamics is equivalent to a ‘fast-motion video' of the adiabatic trajectory. The robustness of this protocol is shown to surpass that of competing schemes based on classical local controls and Fourier optimization methods. Our results demonstrate that shortcuts to adiabaticity provide a robust speedup of quantum protocols of wide applicability in quantum technologies. PMID:27669897

  8. Shear Faulting and Adiabatic Heating: Experimental Results from Ice

    NASA Astrophysics Data System (ADS)

    Golding, N.; Schulson, E. M.; Renshaw, C. E.

    2011-12-01

    Ice exhibits two distinct modes of shear faulting (Golding et al. Acta Materialia, 2010;58:5043), namely frictional or Coulombic (C) faulting under moderate levels of confinement and non-frictional or plastic (P) faulting under high levels of confinement. The mechanisms governing C-faulting have previously been discussed in connection with the comb-crack model (Renshaw & Schulson Nature, 2001;412:897). Here we examine the physical process[es] that trigger P-faulting. Systematic experiments on laboratory grown granular and columnar polycrystalline ice loaded triaxially under a high degree of confinement at -10 oC to -40 oC at applied strain rates 10-5 s-1 to 10-1 s-1 trace the micro-mechanical evolution of P-faulting. Terminal failure is characterized by a sudden brittle-like loss in load bearing capacity, the development of a narrow shear band, comprised of recrystallized grains and oriented on a plane of maximum shear, and localized heating. Possible mechanisms considered to account for the localization include: 1) adiabatic heating, 2) localized material softening through a reduction in dislocation density caused by dynamic recrystallization and 3) a transition from power-law creep to grain-size-dependent diffusional creep as a result of grain refinement caused by dynamic recrystallization. Our results indicate that, although recrystallization develops dynamically during loading, microstructural development does not significantly affect shear localization in ice. Nor does it affect the character of the fault. The minimum levels of deformation required to generate faulting are found to be consistent with those predicted for adiabatic shear instability. The present observations suggest that under specific conditions adiabatic heating, rather than dynamic recrystallization, may lead to material instability and shear faulting.

  9. Adiabatic quantum computing with spin qubits hosted by molecules.

    PubMed

    Yamamoto, Satoru; Nakazawa, Shigeaki; Sugisaki, Kenji; Sato, Kazunobu; Toyota, Kazuo; Shiomi, Daisuke; Takui, Takeji

    2015-01-28

    A molecular spin quantum computer (MSQC) requires electron spin qubits, which pulse-based electron spin/magnetic resonance (ESR/MR) techniques can afford to manipulate for implementing quantum gate operations in open shell molecular entities. Importantly, nuclear spins, which are topologically connected, particularly in organic molecular spin systems, are client qubits, while electron spins play a role of bus qubits. Here, we introduce the implementation for an adiabatic quantum algorithm, suggesting the possible utilization of molecular spins with optimized spin structures for MSQCs. We exemplify the utilization of an adiabatic factorization problem of 21, compared with the corresponding nuclear magnetic resonance (NMR) case. Two molecular spins are selected: one is a molecular spin composed of three exchange-coupled electrons as electron-only qubits and the other an electron-bus qubit with two client nuclear spin qubits. Their electronic spin structures are well characterized in terms of the quantum mechanical behaviour in the spin Hamiltonian. The implementation of adiabatic quantum computing/computation (AQC) has, for the first time, been achieved by establishing ESR/MR pulse sequences for effective spin Hamiltonians in a fully controlled manner of spin manipulation. The conquered pulse sequences have been compared with the NMR experiments and shown much faster CPU times corresponding to the interaction strength between the spins. Significant differences are shown in rotational operations and pulse intervals for ESR/MR operations. As a result, we suggest the advantages and possible utilization of the time-evolution based AQC approach for molecular spin quantum computers and molecular spin quantum simulators underlain by sophisticated ESR/MR pulsed spin technology.

  10. Optical force on atoms with periodic adiabatic rapid passage sequences

    NASA Astrophysics Data System (ADS)

    Miao, Xiyue

    Adiabatic Rapid Passage (ARP) is a long-existing method to invert the population of a two-level nuclear spin system. Its extension to the optical domain necessitates a frequency chirped light pulse to interact with a two-level atom through dipole interaction. In this dissertation ARP processes for various pulse schemes and pulse parameters have been studied theoretically and experimentally. The non-adiabatic transition probability of ARP was quantified to characterize the efficiency of ARP for population transfer. Unanticipated regularities were found in the pulse parameter space. ARP sequences in periodic phase coherent counter-propagating light pulses can be used to produce large optical forces on atoms. The magnitude of the force is proportional to the pulse repetition rate. So the force can be much larger than the usual radiative force if the pulse repetition rate is much higher than the spontaneous emission rate. The behavior of the atoms in such periodic ARP fields without spontaneous emission is well described by a periodic Hamiltonian. By investigating the evolution of the Bloch vector on the Bloch sphere, we related the average optical force on atoms to the non-adiabatic transition probability of a single pulse. Syncopation time has to be introduced in the pulsing scheme to produce a directional force in the presence of spontaneous emission. Experimentally, we observed the force on He* atoms by the deflection of the atomic beam with periodic chirped pulses from counter-propagating pulse trains. The chirped pulse train was realized by synchronized phase and amplitude modulation of the light from a cw diode laser. The Fourier spectrum of the modulated light was monitored to guarantee the quality of the chirped pulses. The measured ARP forces are about half of the theoretical predictions. Not only have we shown that such forces are huge and robust, but we have also been able to map the forces in the two dimensional pulse parameter space. The force

  11. Major Steps in the Discovery of Adiabatic Shear Bands

    NASA Astrophysics Data System (ADS)

    Dodd, Bradley; Walley, Stephen M.; Yang, Rong; Nesterenko, Vitali F.

    2015-10-01

    The standard story of the discovery of adiabatic shear bands is that it began with the American researchers Zener and Hollomon's famous 1944 paper where the phenomenon was first reported and named. However, a recent discovery by one of us (SMW) in the Cambridge University Library has shown that the phenomenon was discovered and described by a Russian researcher, V.P. Kravz-Tarnavskii, in 1928. A follow-up paper was published by two of his colleagues in 1935. Translations of the 1928 and 1935 papers may be found at http://arxiv.org/abs/1410.1353.

  12. Adiabatic transport of qubits around a black hole

    NASA Astrophysics Data System (ADS)

    Viennot, David; Moro, Olivia

    2017-03-01

    We consider localized qubits evolving around a black hole following a quantum adiabatic dynamics. We develop a geometric structure (based on fibre bundles) permitting to describe the quantum states of a qubit and the spacetime geometry in a single framework. The quantum decoherence induced by the black hole on the qubit is analysed in this framework (the role of the dynamical and geometric phases in this decoherence is treated), especially for the quantum teleportation protocol when one qubit falls to the event horizon. A simple formula to compute the fidelity of the teleportation is derived. The case of a Schwarzschild black hole is analysed.

  13. From Classical Nonlinear Integrable Systems to Quantum Shortcuts to Adiabaticity

    NASA Astrophysics Data System (ADS)

    Okuyama, Manaka; Takahashi, Kazutaka

    2016-08-01

    Using shortcuts to adiabaticity, we solve the time-dependent Schrödinger equation that is reduced to a classical nonlinear integrable equation. For a given time-dependent Hamiltonian, the counterdiabatic term is introduced to prevent nonadiabatic transitions. Using the fact that the equation for the dynamical invariant is equivalent to the Lax equation in nonlinear integrable systems, we obtain the counterdiabatic term exactly. The counterdiabatic term is available when the corresponding Lax pair exists and the solvable systems are classified in a unified and systematic way. Multisoliton potentials obtained from the Korteweg-de Vries equation and isotropic X Y spin chains from the Toda equations are studied in detail.

  14. Relativistic blast waves in two dimensions. I - The adiabatic case

    NASA Technical Reports Server (NTRS)

    Shapiro, P. R.

    1979-01-01

    Approximate solutions are presented for the dynamical evolution of strong adiabatic relativistic blast waves which result from a point explosion in an ambient gas in which the density varies both with distance from the explosion center and with polar angle in axisymmetry. Solutions are analytical or quasi-analytical for the extreme relativistic case and numerical for the arbitrarily relativistic case. Some general properties of nonplanar relativistic shocks are also discussed, including the incoherence of spherical ultrarelativistic blast-wave fronts on angular scales greater than the reciprocal of the shock Lorentz factor, as well as the conditions for producing blast-wave acceleration.

  15. Magnetic shielding for a spaceborne adiabatic demagnetization refrigerator (ADR)

    NASA Technical Reports Server (NTRS)

    Warner, Brent A.; Shirron, Peter J.; Castles, Stephen H.; Serlemitsos, Aristides T.

    1991-01-01

    The Goddard Space Flight Center has studied magnetic shielding for an adiabatic demagnetization refrigerator. Four types of shielding were studied: active coils, passive ferromagnetic shells, passive superconducting coils, and passive superconducting shells. The passive superconducting shells failed by allowing flux penetration. The other three methods were successful, singly or together. Experimental studies of passive ferromagnetic shielding are compared with calculations made using the Poisson Group of programs, distributed by the Los Alamos Accelerator Code Group of the Los Alamos National Laboratory. Agreement between calculation and experiment is good. The ferromagnetic material is a silicon iron alloy.

  16. More bang for your buck: Super-adiabatic quantum engines

    PubMed Central

    Campo, A. del; Goold, J.; Paternostro, M.

    2014-01-01

    The practical untenability of the quasi-static assumption makes any realistic engine intrinsically irreversible and its operating time finite, thus implying friction effects at short cycle times. An important technological goal is thus the design of maximally efficient engines working at the maximum possible power. We show that, by utilising shortcuts to adiabaticity in a quantum engine cycle, one can engineer a thermodynamic cycle working at finite power and zero friction. Our findings are illustrated using a harmonic oscillator undergoing a quantum Otto cycle. PMID:25163421

  17. Metallization of nanofilms in strong adiabatic electric fields.

    PubMed

    Durach, Maxim; Rusina, Anastasia; Kling, Matthias F; Stockman, Mark I

    2010-08-20

    We introduce an effect of metallization of dielectric nanofilms by strong, adiabatically varying electric fields. The metallization causes optical properties of a dielectric film to become similar to those of a plasmonic metal (strong absorption and negative permittivity at low optical frequencies). This is a quantum effect, which is exponentially size-dependent, occurring at fields on the order of 0.1 V/Å and pulse durations ranging from ∼1 fs to ∼10 ns for a film thickness of 3-10 nm.

  18. Metallization of Nanofilms in Strong Adiabatic Electric Fields

    NASA Astrophysics Data System (ADS)

    Durach, Maxim; Rusina, Anastasia; Kling, Matthias F.; Stockman, Mark I.

    2010-08-01

    We introduce an effect of metallization of dielectric nanofilms by strong, adiabatically varying electric fields. The metallization causes optical properties of a dielectric film to become similar to those of a plasmonic metal (strong absorption and negative permittivity at low optical frequencies). This is a quantum effect, which is exponentially size-dependent, occurring at fields on the order of 0.1V/Å and pulse durations ranging from ˜1fs to ˜10ns for a film thickness of 3-10 nm.

  19. Salt materials testing for a spacecraft adiabatic demagnetization refrigerator

    NASA Astrophysics Data System (ADS)

    Savage, M. L.; Kittel, P.; Roellig, T.

    As part of a technology development effort to qualify adiabatic demagnetization refrigerators for use in a NASA spacecraft, such as the Space Infrared Telescope Facility, a study of low temperature characteristics, heat capacity and resistance to dehydration was conducted for different salt materials. This report includes results of testing with cerrous metaphosphate, several synthetic rubies, and chromic potassium alum (CPA). Preliminary results show that CPA may be suitable for long-term spacecraft use, provided that the salt is property encapsulated. Methods of salt pill construction and testing for all materials are discussed, as well as reliability tests. Also, the temperature regulation scheme and the test cryostat design are briefly discussed.

  20. Non-adiabatic pumping in an oscillating-piston model

    NASA Astrophysics Data System (ADS)

    Chuchem, Maya; Dittrich, Thomas; Cohen, Doron

    2012-05-01

    We consider the prototypical "piston pump" operating on a ring, where a circulating current is induced by means of an AC driving. This can be regarded as a generalized Fermi-Ulam model, incorporating a finite-height moving wall (piston) and non-trivial topology (ring). The amount of particles transported per cycle is determined by a layered structure of phase space. Each layer is characterized by a different drift velocity. We discuss the differences compared with the adiabatic and Boltzmann pictures, and highlight the significance of the "diabatic" contribution that might lead to a counter-stirring effect.

  1. Optimized sympathetic cooling of atomic mixtures via fast adiabatic strategies

    SciTech Connect

    Choi, Stephen; Sundaram, Bala; Onofrio, Roberto

    2011-11-15

    We discuss fast frictionless cooling techniques in the framework of sympathetic cooling of cold atomic mixtures. It is argued that optimal cooling of an atomic species--in which the deepest quantum degeneracy regime is achieved--may be obtained by means of sympathetic cooling with another species whose trapping frequency is dynamically changed to maintain constancy of the Lewis-Riesenfeld adiabatic invariant. Advantages and limitations of this cooling strategy are discussed, with particular regard to the possibility of cooling Fermi gases to a deeper degenerate regime.

  2. Salt materials testing for a spacecraft adiabatic demagnetization refrigerator

    NASA Technical Reports Server (NTRS)

    Savage, M. L.; Kittel, P.; Roellig, T.

    1990-01-01

    As part of a technology development effort to qualify adiabatic demagnetization refrigerators for use in a NASA spacecraft, such as the Space Infrared Telescope Facility, a study of low temperature characteristics, heat capacity and resistance to dehydration was conducted for different salt materials. This report includes results of testing with cerrous metaphosphate, several synthetic rubies, and chromic potassium alum (CPA). Preliminary results show that CPA may be suitable for long-term spacecraft use, provided that the salt is property encapsulated. Methods of salt pill construction and testing for all materials are discussed, as well as reliability tests. Also, the temperature regulation scheme and the test cryostat design are briefly discussed.

  3. Propagation of laser pulses under conditions of adiabatic population transfer

    SciTech Connect

    Arkhipkin, V G; Manushkin, D V; Timofeev, V P

    1998-12-31

    A medium of three-level absorbing atoms is considered under conditions of adiabatic population transfer. A study is made of the characteristics of spatial propagation of two delayed (relative to one another) Gaussian pulses. It is shown that selective excitation of a two-photon resonant state with a near-unity probability is conserved over the length of a medium, which is considerably greater than the absorption length of a weak probe pulse in the absence of the second field. (physical basis of quantum electronics)

  4. Stimulated Raman adiabatic passage in Tm{sup 3+}:YAG

    SciTech Connect

    Alexander, A. L.; Lauro, R.; Louchet, A.; Chaneliere, T.; Le Goueet, J. L.

    2008-10-01

    We report on the experimental demonstration of stimulated Raman adiabatic passage in a Tm{sup 3+}:YAG crystal. Tm{sup 3+}:YAG is a promising material for use in quantum information processing applications, but as yet there are few experimental investigations of coherent Raman processes in this material. We investigate the effect of inhomogeneous broadening and Rabi frequency on the transfer efficiency and the width of the two-photon spectrum. Simulations of the complete Tm{sup 3+}:YAG system are presented along with the corresponding experimental results.

  5. Control of adiabatic light transfer in coupled waveguides with longitudinally varying detuning

    NASA Astrophysics Data System (ADS)

    Oukraou, Hassan; Vittadello, Laura; Coda, Virginie; Ciret, Charles; Alonzo, Massimo; Rangelov, Andon A.; Vitanov, Nikolay V.; Montemezzani, Germano

    2017-02-01

    We study adiabatic light transfer in systems of two coupled waveguides with spatially varying detuning of the propagation constants, providing an analogy to the quantum phenomena of rapid adiabatic passage (RAP) and two-state stimulated Raman adiabatic passage (two-state STIRAP). Experimental demonstration using a photoinduction technique confirms the robust and broadband character of the structures that act as broadband directional couplers and broadband beam splitters, respectively.

  6. Shortcut to Adiabatic Passage in Two- and Three-Level Atoms

    SciTech Connect

    Chen Xi; Lizuain, I.; Muga, J. G.; Ruschhaupt, A.; Guery-Odelin, D.

    2010-09-17

    We propose a method to speed up adiabatic passage techniques in two-level and three-level atoms extending to the short-time domain their robustness with respect to parameter variations. It supplements or substitutes the standard laser beam setups with auxiliary pulses that steer the system along the adiabatic path. Compared to other strategies, such as composite pulses or the original adiabatic techniques, it provides a fast and robust approach to population control.

  7. Determining the Complexity of the Quantum Adiabatic Algorithm using Quantum Monte Carlo Simulations

    DTIC Science & Technology

    2012-12-18

    efficiently a quantum computer could solve optimization problems using the quantum adiabatic algorithm (QAA). Comparisons were made with a classical...Park, NC 27709-2211 15. SUBJECT TERMS Quantum Adiabatic Algorithm , Optimization, Monte Carlo, quantum computer, satisfiability problems, spin glass... quantum adiabatic algorithm (QAA). Comparisons were made with a classical heuristic algorithm , WalkSAT. A preliminary study was also made to see if the

  8. Shortcut to adiabatic control of soliton matter waves by tunable interaction

    PubMed Central

    Li, Jing; Sun, Kun; Chen, Xi

    2016-01-01

    We propose a method for shortcut to adiabatic control of soliton matter waves in harmonic traps. The tunable interaction controlled by Feshbach resonance is inversely designed to achieve fast and high-fidelity compression of soliton matter waves as compared to the conventional adiabatic compression. These results pave the way to control the nonlinear dynamics for matter waves and optical solitons by using shortcuts to adiabaticity. PMID:28009007

  9. Ab-Initio Based Computation of Rate Constants of Spin Forbidden Transitions in (Bio)inorganic Complexes and Metalloproteins

    NASA Astrophysics Data System (ADS)

    Ozkanlar, Abdullah; Rodriguez, Jorge H.

    2009-03-01

    Some (bio)chemical reactions are non-adiabatic processes whereby the total spin angular momentum, before and after the reaction, is not conserved. These are named spin- forbidden reactions. The application of spin density functional theory (SDFT) to the prediction of rate constants is a challenging task of fundamental and practical importance. We apply non-adiabatic transition state theory in conjunction with SDFT to predict the rate constant of the spin- forbidden dihydrogen binding to iron tetracarbonyl. To model the surface hopping probability between singlet and triplet states, the Landau-Zener formalism is used. The lowest energy point for singlet-triplet crossing, known as minimum energy crossing point (MECP), was located and used to compute, in a semi-quantum approach, reaction rate constants at 300 K. The predicted rates are in good agreement with experiment. In addition, we present results which are relevant to the ligand binding reactions of metalloproteins. This work is supported in part by NSF via CAREER award CHE-0349189 (JHR).

  10. Fast adiabatic quantum state transfer and entanglement generation between two atoms via dressed states

    PubMed Central

    Wu, Jin-Lei; Ji, Xin; Zhang, Shou

    2017-01-01

    We propose a dressed-state scheme to achieve shortcuts to adiabaticity in atom-cavity quantum electrodynamics for speeding up adiabatic two-atom quantum state transfer and maximum entanglement generation. Compared with stimulated Raman adiabatic passage, the dressed-state scheme greatly shortens the operation time in a non-adiabatic way. By means of some numerical simulations, we determine the parameters which can guarantee the feasibility and efficiency both in theory and experiment. Besides, numerical simulations also show the scheme is robust against the variations in the parameters, atomic spontaneous emissions and the photon leakages from the cavity.

  11. Robust quantum logic in neutral atoms via adiabatic Rydberg dressing

    SciTech Connect

    Keating, Tyler; Cook, Robert L.; Hankin, Aaron M.; Jau, Yuan -Yu; Biedermann, Grant W.; Deutsch, Ivan H.

    2015-01-28

    We study a scheme for implementing a controlled-Z (CZ) gate between two neutral-atom qubits based on the Rydberg blockade mechanism in a manner that is robust to errors caused by atomic motion. By employing adiabatic dressing of the ground electronic state, we can protect the gate from decoherence due to random phase errors that typically arise because of atomic thermal motion. In addition, the adiabatic protocol allows for a Doppler-free configuration that involves counterpropagating lasers in a σ+- orthogonal polarization geometry that further reduces motional errors due to Doppler shifts. The residual motional error is dominated by dipole-dipole forces acting on doubly-excited Rydberg atoms when the blockade is imperfect. As a result, for reasonable parameters, with qubits encoded into the clock states of 133Cs, we predict that our protocol could produce a CZ gate in < 10 μs with error probability on the order of 10-3.

  12. Sliding Seal Materials for Adiabatic Engines, Phase 2

    NASA Technical Reports Server (NTRS)

    Lankford, J.; Wei, W.

    1986-01-01

    An essential task in the development of the heavy-duty adiabatic diesel engine is identification and improvements of reliable, low-friction piston seal materials. In the present study, the sliding friction coefficients and wear rates of promising carbide, oxide, and nitride materials were measured under temperature, environmental, velocity, and loading conditions that are representative of the adiabatic engine environment. In addition, silicon nitride and partially stabilized zirconia disks were ion implanted with TiNi, Ni, Co, and Cr, and subsequently run against carbide pins, with the objective of producing reduced friction via solid lubrication at elevated temperature. In order to provide guidance needed to improve materials for this application, the program stressed fundamental understanding of the mechanisms involved in friction and wear. Electron microscopy was used to elucidate the micromechanisms of wear following wear testing, and Auger electron spectroscopy was used to evaluate interface/environment interactions which seemed to be important in the friction and wear process. Unmodified ceramic sliding couples were characterized at all temperatures by friction coefficients of 0.24 and above. The coefficient at 800 C in an oxidizing environment was reduced to below 0.1, for certain material combinations, by the ion implanation of TiNi or Co. This beneficial effect was found to derive from lubricious Ti, Ni, and Co oxides.

  13. Breakdown of adiabatic electron behavior in expanding magnetic fields

    NASA Astrophysics Data System (ADS)

    Lichko, Emily; Egedal, Jan; Daughton, William

    2015-11-01

    During magnetic reconnection the incoming magnetic flux tubes expand in the inflow region. If this expansion is sufficiently slow the results are well described by a previously developed adiabatic model. Using kinetic simulations in a simple geometry and applying rapid magnetic perturbations, this study investigates the point at which the adiabatic assumption fails. To this end a 2D VPIC simulation was constructed, where the magnetic field in a uniform plasma is perturbed by externally driven currents. By varying the onset speed of the magnetic perturbation and the electron thermal speed, we found a sharp threshold at which this model breaks down. We believe that this point is determined by the time of the magnetic pumping compared to the electron transit time through the region, i.e. ω ~ Ḃ / B ~vthe / L . This threshold was also characterized by the launching of Whistler waves and with time domain structures, such as electron holes and double layers, which agree with those seen during magnetic reconnection and may relate to similar structures in the Van Allen Belts. NSF GEM award 1405166 and NASA grant NNX14AC68G.

  14. Robust quantum logic in neutral atoms via adiabatic Rydberg dressing

    DOE PAGES

    Keating, Tyler; Cook, Robert L.; Hankin, Aaron M.; ...

    2015-01-28

    We study a scheme for implementing a controlled-Z (CZ) gate between two neutral-atom qubits based on the Rydberg blockade mechanism in a manner that is robust to errors caused by atomic motion. By employing adiabatic dressing of the ground electronic state, we can protect the gate from decoherence due to random phase errors that typically arise because of atomic thermal motion. In addition, the adiabatic protocol allows for a Doppler-free configuration that involves counterpropagating lasers in a σ+/σ- orthogonal polarization geometry that further reduces motional errors due to Doppler shifts. The residual motional error is dominated by dipole-dipole forces actingmore » on doubly-excited Rydberg atoms when the blockade is imperfect. As a result, for reasonable parameters, with qubits encoded into the clock states of 133Cs, we predict that our protocol could produce a CZ gate in < 10 μs with error probability on the order of 10-3.« less

  15. Schedule path optimization for adiabatic quantum computing and optimization

    NASA Astrophysics Data System (ADS)

    Zeng, Lishan; Zhang, Jun; Sarovar, Mohan

    2016-04-01

    Adiabatic quantum computing and optimization have garnered much attention recently as possible models for achieving a quantum advantage over classical approaches to optimization and other special purpose computations. Both techniques are probabilistic in nature and the minimum gap between the ground state and first excited state of the system during evolution is a major factor in determining the success probability. In this work we investigate a strategy for increasing the minimum gap and success probability by introducing intermediate Hamiltonians that modify the evolution path between initial and final Hamiltonians. We focus on an optimization problem relevant to recent hardware implementations and present numerical evidence for the existence of a purely local intermediate Hamiltonian that achieve the optimum performance in terms of pushing the minimum gap to one of the end points of the evolution. As a part of this study we develop a convex optimization formulation of the search for optimal adiabatic schedules that makes this computation more tractable, and which may be of independent interest. We further study the effectiveness of random intermediate Hamiltonians on the minimum gap and success probability, and empirically find that random Hamiltonians have a significant probability of increasing the success probability, but only by a modest amount.

  16. The effect of adiabaticity on strongly quenched Bose Einstein Condensates

    NASA Astrophysics Data System (ADS)

    Ling, Hong; Kain, Ben

    2015-05-01

    We study the properties of a Bose-Einstein condensate following a deep quench to a large scattering length during which the condensate fraction nc changes with time. We construct a closed set of equations that highlight the role of the adiabaticity or equivalently, dnc/dt, the rate change of nc, which is to induce an (imaginary) effective interaction between quasiparticles. We show analytically that such a system supports a steady state characterized by a constant condensate density and a steady but periodically changing momentum distribution, whose time average is described exactly by the generalized Gibbs ensemble. We discuss how the nc -induced effective interaction, which cannot be ignored on the grounds of the adiabatic approximation for modes near the gapless Goldstone mode, can significantly affect condensate populations and Tan's contact for a Bose gas that has undergone a deep quench. In particular, we find that even when the Bose gas is quenched to unitarity, nc(t) does not completely deplete, approaching, instead, to a steady state with a finite condensate fraction. ITAMP, Harvard-Smithsonian Center for Astrophysics; KITP, University of Santa Barbara.

  17. Enhanced Diffusion Weighting Generated by Selective Adiabatic Pulse Trains

    PubMed Central

    Sun, Ziqi; Bartha, Robert

    2007-01-01

    A theoretical description and experimental validation of the enhanced diffusion weighting generated by selective adiabatic full passage (AFP) pulse trains is provided. Six phantoms (Ph-1 to Ph-6) were studied on a 4T Varian/Siemens whole body MRI system. Phantoms consisted of 2.8 cm diameter plastic tubes containing a mixture of 10 μm ORGASOL polymer beads and 2 mM Gd-DTPA dissolved in 5% agar (Ph-1) or nickel(II) ammonium sulphate hexahydrate doped (56.3 mM – 0.8 mM) water solutions (Ph-2 to Ph-6). A customized localization by adiabatic selective refocusing (LASER) sequence containing slice selective AFP pulse trains and pulsed diffusion gradients applied in the phase encoding direction was used to measure 1H2O diffusion. The b-value associated with the LASER sequence was derived using the Bloch-Torrey equation. The apparent diffusion coefficients measured by LASER were comparable to those measured by a conventional pulsed gradient spin-echo (PGSE) sequence for all phantoms. Image signal intensity increased in Ph-1 and decreased in Ph-2 – Ph-6 as AFP pulse train length increased while maintaining a constant echo-time. These experimental results suggest that such AFP pulse trains can enhance contrast between regions containing microscopic magnetic susceptibility variations and homogeneous regions in which dynamic dephasing relaxation mechanisms are dominant. PMID:17600741

  18. The 0.1K bolometers cooled by adiabatic demagnetization

    NASA Technical Reports Server (NTRS)

    Roellig, T.; Lesyna, L.; Kittel, P.; Werner, M.

    1983-01-01

    The most straightforward way of reducing the noise equivalent power of bolometers is to lower their operating temperature. We have been exploring the possibility of using conventionally constructed bolometers at ultra-low temperatures to achieve NEP's suitable to the background environment of cooled space telescopes. We have chosen the technique of adiabatic demagnetization of a paramagnetic salt as a gravity independent, compact, and low power way to achieve temperatures below pumped He-3 (0.3 K). The demagnetization cryostat we used was capable of reaching temperatures below 0.08 K using Chromium Potassium Alum as a salt from a starting temperature of 1.5 K and a starting magnetic field of 30,000 gauss. Computer control of the magnetic field decay allowed a temperature of 0.2 K to be maintained to within 0.5 mK over a time period exceeding 14 hours. The refrigerator duty cycle was over 90 percent at this temperature. The success of these tests has motivated us to construct a more compact portable adiabatic demagnetization cryostat capable of bolometer optical tests and use at the 5m Hale telescope at 1mm wavelengths.

  19. Conditions for super-adiabatic droplet growth after entrainment mixing

    DOE PAGES

    Yang, Fan; Shaw, Raymond; Xue, Huiwen

    2016-07-29

    Cloud droplet response to entrainment and mixing between a cloud and its environment is considered, accounting for subsequent droplet growth during adiabatic ascent following a mixing event. The vertical profile for liquid water mixing ratio after a mixing event is derived analytically, allowing the reduction to be predicted from the mixing fraction and from the temperature and humidity for both the cloud and environment. It is derived for the limit of homogeneous mixing. The expression leads to a critical height above the mixing level: at the critical height the cloud droplet radius is the same for both mixed and unmixedmore » parcels, and the critical height is independent of the updraft velocity and mixing fraction. Cloud droplets in a mixed parcel are larger than in an unmixed parcel above the critical height, which we refer to as the “super-adiabatic” growth region. Analytical results are confirmed with a bin microphysics cloud model. Using the model, we explore the effects of updraft velocity, aerosol source in the environmental air, and polydisperse cloud droplets. Results show that the mixed parcel is more likely to reach the super-adiabatic growth region when the environmental air is humid and clean. It is also confirmed that the analytical predictions are matched by the volume-mean cloud droplet radius for polydisperse size distributions. The findings have implications for the origin of large cloud droplets that may contribute to onset of collision–coalescence in warm clouds.« less

  20. Adiabatic cooling of the artificial Porcupine plasma jet

    NASA Astrophysics Data System (ADS)

    Ruizhin, Iu. Ia.; Treumann, R. A.; Bauer, O. H.; Moskalenko, A. M.

    1987-01-01

    Measurements of the plasma density obtained during the interaction of the artificial plasma jet, fired into the ionosphere with the body of the Porcupine main payload, have been analyzed for times when there was a well-developed wake effect. Using wake theory, the maximum temperature of the quasi-neutral xenon ion beam has been determined for an intermediate distance from the ion beam source when the beam has left the diamagnetic region but is still much denser than the ionospheric background plasma. The beam temperature is found to be about 4 times less than the temperature at injection. This observation is very well explained by adiabatic cooling of the beam during its initial diamagnetic and current-buildup phases at distances r smaller than 10 m. Outside this region, the beam conserves the temperature achieved. The observation proves that the artificial plasma jet passes through an initial gas-like diamagnetic phase restricted to the vicinity of the beam source, where it expands adiabatically. Partial cooling also takes place outside the diamagnetic region where the beam current still builds up. The observations also support a recently developed current-closure model of the quasi-neutral ion beam.

  1. AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT

    SciTech Connect

    French, Martin; Becker, Andreas; Lorenzen, Winfried; Nettelmann, Nadine; Bethkenhagen, Mandy; Redmer, Ronald; Wicht, Johannes

    2012-09-15

    We determine basic thermodynamic and transport properties of hydrogen-helium-water mixtures for the extreme conditions along Jupiter's adiabat via ab initio simulations, which are compiled in an accurate and consistent data set. In particular, we calculate the electrical and thermal conductivity, the shear and longitudinal viscosity, and diffusion coefficients of the nuclei. We present results for associated quantities like the magnetic and thermal diffusivity and the kinematic shear viscosity along an adiabat that is taken from a state-of-the-art interior structure model. Furthermore, the heat capacities, the thermal expansion coefficient, the isothermal compressibility, the Grueneisen parameter, and the speed of sound are calculated. We find that the onset of dissociation and ionization of hydrogen at about 0.9 Jupiter radii marks a region where the material properties change drastically. In the deep interior, where the electrons are degenerate, many of the material properties remain relatively constant. Our ab initio data will serve as a robust foundation for applications that require accurate knowledge of the material properties in Jupiter's interior, e.g., models for the dynamo generation.

  2. Non-Adiabatic Dynamics of ICN-(Ar)n and BrCN-(Ar)n

    NASA Astrophysics Data System (ADS)

    Opoku-Agyeman, Bernice; McCoy, Anne B.

    2016-06-01

    We investigate the dynamics of the photodissociation of ICN-(Ar)n and BrCN-(Ar)n following electronic excitation to states that dissociate into X- + CN and X* + CN- (X = I or Br) using classical dynamics approaches. Observations made from previous experiments and calculations of these anions demonstrated that non-adiabatic effects are important in the photodissociation process and are reflected in the branching ratios of the photoproducts. The addition of an argon atom is expected to shift the relative energies of these excited states, thereby altering the product branching. Interestingly, experimental studies show that electronically exciting ICN- solvated with even a single argon atom leads to a small fraction of the products recombine to form ICN-.a In this study, the dynamics are carried out using classical mechanics, treating the non-adiabatic effect with a surface hopping algorithm. We assess the accuracy of this approach by first calculating the branching ratios for the bare anions and comparing the results to those from quantum dynamics calculations.a,b Once the results from both the quantum and classical dynamics are shown to be consistent, the classical dynamics simulations are extended to the argon solvated anions. S. Case, E. M. Miller, J. P. Martin, Y. J. Lu, L. Sheps, A. B. McCoy, and W. C. Lineberger, Angew. Chem., Int. Ed. 51, 2651 (2012). B. Opoku-Agyeman, A. S. Case, J. H. Lehman, W. Carl Lineberger and A. B. McCoy, J. Chem Phys. 141, 084305 (2014). J. C. Tully, J. Chem Phys. 93, 1061 (1990).

  3. Simple proof of equivalence between adiabatic quantum computation and the circuit model.

    PubMed

    Mizel, Ari; Lidar, Daniel A; Mitchell, Morgan

    2007-08-17

    We prove the equivalence between adiabatic quantum computation and quantum computation in the circuit model. An explicit adiabatic computation procedure is given that generates a ground state from which the answer can be extracted. The amount of time needed is evaluated by computing the gap. We show that the procedure is computationally efficient.

  4. Controlled Rapid Adiabatic Passage in a V-Type System

    NASA Astrophysics Data System (ADS)

    Song, Yunheung; Lee, Han-Gyeol; Jo, Hanlae; Ahn, Jaewook

    2016-05-01

    In chirped rapid adiabatic passage (RAP), chirp sign determines the final state to which the complete population transfer (CPT) occurs in a three-level V-type system. In this study, we show that laser intensity can be alternatively used as a control means in RAP, when the laser pulse is chirped and of a spectral hole resonant to one of the excited states. We verified such excitation selectivity in the experiment performed as-shaped femtosecond laser pulses interacting with the lowest three levels (5S, 5 P1/2, and 5 P3/2) of atomic rubidium. The successful demonstration implies that this intensity-dependent RAP in conjunction with laser beam profile programming may allow excitation selectivity for atoms or ions arranged in space.

  5. Multiphoton Raman Atom Optics with Frequency-Swept Adiabatic Passage

    NASA Astrophysics Data System (ADS)

    Kotru, Krish; Butts, David; Kinast, Joseph; Stoner, Richard

    2016-05-01

    Light-pulse atom interferometry is a promising candidate for future inertial navigators, gravitational wave detectors, and measurements of fundamental physical constants. The sensitivity of this technique, however, is often limited by the small momentum separations created between interfering atom wave packets (typically ~ 2 ℏk) . We address this issue using light-pulse atom optics derived from stimulated Raman transitions and frequency-swept adiabatic rapid passage (ARP). In experiments, these Raman ARP atom optics have generated up to 30 ℏk photon recoil momenta in an acceleration-sensitive atom interferometer, thereby enhancing the phase shift per unit acceleration by a factor of 15. Since this approach forgoes evaporative cooling and velocity selection, it could enable large-area atom interferometry at higher data rates, while also lowering the atom shot-noise-limited measurement uncertainty.

  6. Adiabatic photo-steering theory in topological insulators

    PubMed Central

    Inoue, Jun-ichi

    2014-01-01

    Feasible external control of material properties is a crucial issue in condensed matter physics. A new approach to achieving this aim, named adiabatic photo-steering, is reviewed. The core principle of this scheme is that several material constants are effectively turned into externally tunable variables by irradiation of monochromatic laser light. Two-dimensional topological insulators are selected as the optimal systems that exhibit a prominent change in their properties following the application of this method. Two specific examples of photo-steered quantum phenomena, which reflect topological aspects of the electronic systems at hand, are presented. One is the integer quantum Hall effect described by the Haldane model, and the other is the quantum spin Hall effect described by the Kane–Mele model. The topological quantities associated with these phenomena are the conventional Chern number and spin Chern number, respectively. A recent interesting idea, time-reversal symmetry breaking via a temporary periodic external stimulation, is also discussed. PMID:27877726

  7. Shortcut to Adiabaticity for an Anisotropic Gas Containing Quantum Defects.

    PubMed

    Papoular, D J; Stringari, S

    2015-07-10

    We present a shortcut to adiabaticity (STA) protocol applicable to 3D unitary Fermi gases and 2D weakly interacting Bose gases containing defects such as vortices or solitons. Our protocol relies on a new class of exact scaling solutions in the presence of anisotropic time-dependent harmonic traps. It connects stationary states in initial and final traps having the same frequency ratios. The resulting scaling laws exhibit a universal form and also apply to the classical Boltzmann gas. The duration of the STA can be made very short so as to realize a quantum quench from one stationary state to another. When applied to an anisotropically trapped superfluid gas, the STA conserves the shape of the quantum defects hosted by the cloud, thereby acting like a perfect microscope, which sharply contrasts with their strong distortion occurring during the free expansion of the cloud.

  8. Passive gas-gap heat switch for adiabatic demagnetization refrigerator

    NASA Technical Reports Server (NTRS)

    Shirron, Peter J. (Inventor); Di Pirro, Michael J. (Inventor)

    2005-01-01

    A passive gas-gap heat switch for use with a multi-stage continuous adiabatic demagnetization refrigerator (ADR). The passive gas-gap heat switch turns on automatically when the temperature of either side of the switch rises above a threshold value and turns off when the temperature on either side of the switch falls below this threshold value. One of the heat switches in this multistage process must be conductive in the 0.25? K to 0.3? K range. All of the heat switches must be capable of switching off in a short period of time (1-2 minutes), and when off to have a very low thermal conductance. This arrangement allows cyclic cooling cycles to be used without the need for separate heat switch controls.

  9. Some properties of adiabatic blast waves in preexisting cavities

    NASA Technical Reports Server (NTRS)

    Cox, D. P.; Franco, J.

    1981-01-01

    Cox and Anderson (1982) have conducted an investigation regarding an adiabatic blast wave in a region of uniform density and finite external pressure. In connection with an application of the results of the investigation to a study of interstellar blast waves in the very hot, low-density matrix, it was found that it would be desirable to examine situations with a positive radial density gradient in the ambient medium. Information concerning such situations is needed to learn about the behavior of blast waves occurring within preexisting, presumably supernova-induced cavities in the interstellar mass distribution. The present investigation is concerned with the first steps of a study conducted to obtain the required information. A review is conducted of Sedov's (1959) similarity solutions for the dynamical structure of any explosion in a medium with negligible pressure and power law density dependence on radius.

  10. Quasi-adiabatic compression heating of selected foods

    NASA Astrophysics Data System (ADS)

    Landfeld, Ales; Strohalm, Jan; Halama, Radek; Houska, Milan

    2011-03-01

    The quasi-adiabatic temperature increase due to compression heating, during high-pressure (HP) processing (HPP), was studied using specially designed equipment. The temperature increase was evaluated as the difference in temperature, during compression, between atmospheric pressure and nominal pressure. The temperature was measured using a thermocouple in the center of a polyoxymethylene cup, which contained the sample. Fresh meat balls, pork meat pate, and tomato purée temperature increases were measured at three initial temperature levels between 40 and 80 °C. Nominal pressure was either 400 or 500 MPa. Results showed that the fat content had a positive effect on temperature increases. Empirical equations were developed to calculate the temperature increase during HPP at different initial temperatures for pressures of 400 and 500 MPa. This thermal effect data can be used for numerical modeling of temperature histories of foods during HP-assisted pasteurization or sterilization processes.

  11. Adiabatic nucleation in the liquid-vapor phase transition

    NASA Astrophysics Data System (ADS)

    de Sá, Elon M.; Meyer, Erich; Soares, Vitorvani

    2001-05-01

    The fundamental difference between classical (isothermal) nucleation theory (CNT) and adiabatic nucleation theory (ANT) is discussed. CNT uses the concept of isothermal heterophase fluctuations, while ANT depends on common fluctuations of the thermodynamic variables. Applications to the nonequilibrium liquid to vapor transition are shown. However, we cannot yet calculate nucleation frequencies. At present, we can only indicate at what temperatures and pressures copious homogeneous nucleation is expected in the liquid to vapor phase transition. It is also explained why a similar general indication cannot be made for the inverse vapor to liquid transition. Simultaneously, the validity of Peng-Robinson's equation of state [D.-Y. Peng and D. B. Robinson, Ind. Eng. Chem. Fundam. 15, 59 (1976)] is confirmed for highly supersaturated liquids.

  12. Adiabatic rotation of effective spin. II. Spin-rotational relaxation

    NASA Astrophysics Data System (ADS)

    Serebrennikov, Yu. A.; Steiner, U. E.

    1994-05-01

    The theory of electron spin-rotational (SR) relaxation in systems with an effective spin Seff=1/2 is formulated in terms of the adiabatic rotation of effective spin (ARES) approach. It is shown that SR relaxation results from the orientational random walk of the axes of the intramolecular electric field potential (ligand field) to which a spin-bearing atomic center is exposed. The validity of the stochastic treatment presented here is not limited by the Redfield conditions. The general expression obtained for the time constant of electron spin relaxation in liquid phase reproduces the well-known result of Hubbard-Atkins-Kivelson theory if it is specialized to the case of systems with weak spin-orbit coupling.

  13. Perspective: Stimulated Raman adiabatic passage: The status after 25 years

    NASA Astrophysics Data System (ADS)

    Bergmann, Klaas; Vitanov, Nikolay V.; Shore, Bruce W.

    2015-05-01

    The first presentation of the STIRAP (stimulated Raman adiabatic passage) technique with proper theoretical foundation and convincing experimental data appeared 25 years ago, in the May 1st, 1990 issue of The Journal of Chemical Physics. By now, the STIRAP concept has been successfully applied in many different fields of physics, chemistry, and beyond. In this article, we comment briefly on the initial motivation of the work, namely, the study of reaction dynamics of vibrationally excited small molecules, and how this initial idea led to the documented success. We proceed by providing a brief discussion of the physics of STIRAP and how the method was developed over the years, before discussing a few examples from the amazingly wide range of applications which STIRAP now enjoys, with the aim to stimulate further use of the concept. Finally, we mention some promising future directions.

  14. Properties of a two stage adiabatic demagnetization refrigerator

    NASA Astrophysics Data System (ADS)

    Fukuda, H.; Ueda, S.; Arai, R.; Li, J.; Saito, A. T.; Nakagome, H.; Numazawa, T.

    2015-12-01

    Currently, many space missions using cryogenic temperatures are being planned. In particular, high resolution sensors such as Transition Edge Sensors need very low temperatures, below 100 mK. It is well known that the adiabatic demagnetization refrigerator (ADR) is one of most useful tools for producing ultra-low temperatures in space because it is gravity independent. We studied a continuous ADR system consisting of 4 stages and demonstrated it could provide continuous temperatures around 100 mK. However, there was some heat leakage from the power leads which resulted in reduced cooling power. Our efforts to upgrade our ADR system are presented. We show the effect of using the HTS power leads and discuss a cascaded Carnot cycle consisting of 2 ADR units.

  15. Planar prism spectrometer based on adiabatically connected waveguiding slabs

    NASA Astrophysics Data System (ADS)

    Civitci, F.; Hammer, M.; Hoekstra, H. J. W. M.

    2016-04-01

    The device principle of a prism-based on-chip spectrometer for TE polarization is introduced. The spectrometer exploits the modal dispersion in planar waveguides in a layout with slab regions having two different thicknesses of the guiding layer. The set-up uses parabolic mirrors, for the collimation of light of the input waveguide and focusing of the light to the receiver waveguides, which relies on total internal reflection at the interface between two such regions. These regions are connected adiabatically to prevent unwanted mode conversion and loss at the edges of the prism. The structure can be fabricated with two wet etching steps. The paper presents basic theory and a general approach for device optimization. The latter is illustrated with a numerical example assuming SiON technology.

  16. Microwave photon Fock state generation by stimulated Raman adiabatic passage

    NASA Astrophysics Data System (ADS)

    Premaratne, Shavindra P.; Wellstood, F. C.; Palmer, B. S.

    2017-01-01

    The deterministic generation of non-classical states of light, including squeezed states, Fock states and Bell states, plays an important role in quantum information processing and exploration of the physics of quantum entanglement. Preparation of these non-classical states in resonators is non-trivial due to their inherent harmonicity. Here we use stimulated Raman adiabatic passage to generate microwave photon Fock states in a superconducting circuit quantum electrodynamics system comprised of a fixed-frequency transmon qubit in a three-dimensional microwave cavity at 20 mK. A two-photon process is employed to overcome a first order forbidden transition and the first, second and third Fock states are demonstrated. We also demonstrate how this all-microwave technique can be used to generate an arbitrary superposition of Fock states. Simulations of the system are in excellent agreement with the data and fidelities of 89%, 68% and 43% are inferred for the first three Fock states respectively.

  17. Design of an adiabatic demagnetization refrigerator for studies in astrophysics

    NASA Technical Reports Server (NTRS)

    Castles, S.

    1983-01-01

    An adiabatic demagnetization refrigerator was designed for cooling infrared bolometers for studies in astrophysics and aeronomy. The design was tailored to the requirements of a Shuttle sortie experiment. The refrigerator should be capable of maintaining three bolometers at 0.1 K with a 90% cycle. The advantage are of operations the bolometer at 0.1K. greater sensitivity, faster response time, and the ability to use larger bolometer elements without compromising the response time. The design presented is the first complete design of an ADR intended for use in space. The most important of these specifications are to survive a Shuttle launch, to operate with 1.5 K - 2.0 K space-pumped liquid helium as a heat sink, to have a 90% duty cycle, and to be highly efficient.

  18. Robust entanglement via optomechanical dark mode: adiabatic scheme

    NASA Astrophysics Data System (ADS)

    Tian, Lin; Wang, Ying-Dan; Huang, Sumei; Clerk, Aashish

    2013-03-01

    Entanglement is a powerful resource for studying quantum effects in macroscopic objects and for quantum information processing. Here, we show that robust entanglement between cavity modes with distinct frequencies can be generated via a mechanical dark mode in an optomechanical quantum interface. Due to quantum interference, the effect of the mechanical noise is cancelled in a way that is similar to the electromagnetically induced transparency. We derive the entanglement in the strong coupling regime by solving the quantum Langevin equation using a perturbation theory approach. The entanglement in the adiabatic scheme is then compared with the entanglement in the stationary state scheme. Given the robust entanglement schemes and our previous schemes on quantum wave length conversion, the optomechanical interface hence forms an effective building block for a quantum network. This work is supported by DARPA-ORCHID program, NSF-DMR-0956064, NSF-CCF-0916303, and NSF-COINS.

  19. Broadband electrically detected magnetic resonance using adiabatic pulses

    NASA Astrophysics Data System (ADS)

    Hrubesch, F. M.; Braunbeck, G.; Voss, A.; Stutzmann, M.; Brandt, M. S.

    2015-05-01

    We present a broadband microwave setup for electrically detected magnetic resonance (EDMR) based on microwave antennae with the ability to apply arbitrarily shaped pulses for the excitation of electron spin resonance (ESR) and nuclear magnetic resonance (NMR) of spin ensembles. This setup uses non-resonant stripline structures for on-chip microwave delivery and is demonstrated to work in the frequency range from 4 MHz to 18 GHz. π pulse times of 50 ns and 70 μs for ESR and NMR transitions, respectively, are achieved with as little as 100 mW of microwave or radiofrequency power. The use of adiabatic pulses fully compensates for the microwave magnetic field inhomogeneity of the stripline antennae, as demonstrated with the help of BIR4 unitary rotation pulses driving the ESR transition of neutral phosphorus donors in silicon and the NMR transitions of ionized phosphorus donors as detected by electron nuclear double resonance (ENDOR).

  20. Broadband electrically detected magnetic resonance using adiabatic pulses.

    PubMed

    Hrubesch, F M; Braunbeck, G; Voss, A; Stutzmann, M; Brandt, M S

    2015-05-01

    We present a broadband microwave setup for electrically detected magnetic resonance (EDMR) based on microwave antennae with the ability to apply arbitrarily shaped pulses for the excitation of electron spin resonance (ESR) and nuclear magnetic resonance (NMR) of spin ensembles. This setup uses non-resonant stripline structures for on-chip microwave delivery and is demonstrated to work in the frequency range from 4 MHz to 18 GHz. π pulse times of 50 ns and 70 μs for ESR and NMR transitions, respectively, are achieved with as little as 100 mW of microwave or radiofrequency power. The use of adiabatic pulses fully compensates for the microwave magnetic field inhomogeneity of the stripline antennae, as demonstrated with the help of BIR4 unitary rotation pulses driving the ESR transition of neutral phosphorus donors in silicon and the NMR transitions of ionized phosphorus donors as detected by electron nuclear double resonance (ENDOR).

  1. Differential geometric treewidth estimation in adiabatic quantum computation

    NASA Astrophysics Data System (ADS)

    Wang, Chi; Jonckheere, Edmond; Brun, Todd

    2016-10-01

    The D-Wave adiabatic quantum computing platform is designed to solve a particular class of problems—the Quadratic Unconstrained Binary Optimization (QUBO) problems. Due to the particular "Chimera" physical architecture of the D-Wave chip, the logical problem graph at hand needs an extra process called minor embedding in order to be solvable on the D-Wave architecture. The latter problem is itself NP-hard. In this paper, we propose a novel polynomial-time approximation to the closely related treewidth based on the differential geometric concept of Ollivier-Ricci curvature. The latter runs in polynomial time and thus could significantly reduce the overall complexity of determining whether a QUBO problem is minor embeddable, and thus solvable on the D-Wave architecture.

  2. Comments on adiabatic modifications to plasma turbulence theory

    SciTech Connect

    Krommes, J.A.

    1980-11-01

    Catto earlier introduced an interesting and plausible modification of the usual resonance-broadening prescription for obtaining the nonlinear dielectric function. He argued reasonably that one should employ that prescription only for the nonadiabatic response, and that one should treat the adiabatic response essentially exactly. However, Misguich, in a recent Comment on Catto's work, found an apparent divergence in a form for the renormalized dielectric which he argued was equivalent to Catto's. Misguich was thus led to conclude that, at least for stationary turbulence, Catto's form was suspect, and that a more intricate renormalization might have to be used to obtain a sensible, convergent result. It is argued that this conclusion is incorrect, at least for the reasons Misguich gives.

  3. Nonlinear Adiabatic Passage from Fermion Atoms to Boson Molecules

    SciTech Connect

    Pazy, E.; Tikhonenkov, I.; Band, Y.B.; Vardi, A.; Fleischhauer, M.

    2005-10-21

    We study the dynamics of an adiabatic sweep through a Feshbach resonance in a quantum gas of fermionic atoms. Analysis of the dynamical equations, supported by mean-field and many-body numerical results, shows that the dependence of the remaining atomic fraction {gamma} on the sweep rate {alpha} varies from exponential Landau-Zener behavior for a single pair of particles to a power-law dependence for large particle number N. The power law is linear, {gamma}{proportional_to}{alpha}, when the initial molecular fraction is smaller than the 1/N quantum fluctuations, and {gamma}{proportional_to}{alpha}{sup 1/3} when it is larger. Experimental data agree well with a linear dependence, but do not conclusively rule out the Landau-Zener model.

  4. Adiabatic invariants in stellar dynamics. 1: Basic concepts

    NASA Technical Reports Server (NTRS)

    Weinberg, Martin D.

    1994-01-01

    The adiabatic criterion, widely used in astronomical dynamics, is based on the harmonic oscillator. It asserts that the change in action under a slowly varying perturbation is exponentially small. Recent mathematical results that precisely define the conditions for invariance show that this model does not apply in general. In particular, a slowly varying perturbation may cause significant evolution stellar dynamical systems even if its time scale is longer than any internal orbital time scale. This additional 'heating' may have serious implications for the evolution of star clusters and dwarf galaxies which are subject to long-term environmental forces. The mathematical developments leading to these results are reviewed, and the conditions for applicability to and further implications for stellar systems are discussed. Companion papers present a computational method for a general time-dependent disturbance and detailed example.

  5. Effect of Poisson noise on adiabatic quantum control

    NASA Astrophysics Data System (ADS)

    Kiely, A.; Muga, J. G.; Ruschhaupt, A.

    2017-01-01

    We present a detailed derivation of the master equation describing a general time-dependent quantum system with classical Poisson white noise and outline its various properties. We discuss the limiting cases of Poisson white noise and provide approximations for the different noise strength regimes. We show that using the eigenstates of the noise superoperator as a basis can be a useful way of expressing the master equation. Using this, we simulate various settings to illustrate different effects of Poisson noise. In particular, we show a dip in the fidelity as a function of noise strength where high fidelity can occur in the strong-noise regime for some cases. We also investigate recent claims [J. Jing et al., Phys. Rev. A 89, 032110 (2014), 10.1103/PhysRevA.89.032110] that this type of noise may improve rather than destroy adiabaticity.

  6. Optical waveguide device with an adiabatically-varying width

    DOEpatents

    Watts; Michael R. , Nielson; Gregory N.

    2011-05-10

    Optical waveguide devices are disclosed which utilize an optical waveguide having a waveguide bend therein with a width that varies adiabatically between a minimum value and a maximum value of the width. One or more connecting members can be attached to the waveguide bend near the maximum value of the width thereof to support the waveguide bend or to supply electrical power to an impurity-doped region located within the waveguide bend near the maximum value of the width. The impurity-doped region can form an electrical heater or a semiconductor junction which can be activated with a voltage to provide a variable optical path length in the optical waveguide. The optical waveguide devices can be used to form a tunable interferometer (e.g. a Mach-Zehnder interferometer) which can be used for optical modulation or switching. The optical waveguide devices can also be used to form an optical delay line.

  7. Adiabatic quantum-flux-parametron cell library adopting minimalist design

    SciTech Connect

    Takeuchi, Naoki; Yamanashi, Yuki; Yoshikawa, Nobuyuki

    2015-05-07

    We herein build an adiabatic quantum-flux-parametron (AQFP) cell library adopting minimalist design and a symmetric layout. In the proposed minimalist design, every logic cell is designed by arraying four types of building block cells: buffer, NOT, constant, and branch cells. Therefore, minimalist design enables us to effectively build and customize an AQFP cell library. The symmetric layout reduces unwanted parasitic magnetic coupling and ensures a large mutual inductance in an output transformer, which enables very long wiring between logic cells. We design and fabricate several logic circuits using the minimal AQFP cell library so as to test logic cells in the library. Moreover, we experimentally investigate the maximum wiring length between logic cells. Finally, we present an experimental demonstration of an 8-bit carry look-ahead adder designed using the minimal AQFP cell library and demonstrate that the proposed cell library is sufficiently robust to realize large-scale digital circuits.

  8. Quantum and classical non-adiabatic dynamics of Li_{2}^{+}Ne photodissociation

    NASA Astrophysics Data System (ADS)

    Pouilly, Brigitte; Monnerville, Maurice; Zanuttini, David; Gervais, Benoît

    2015-01-01

    The 3D photodissociation dynamics of Li2+Ne system is investigated by quantum calculations using the multi-configuration time-dependent Hartree (MCTDH) method and by classical simulations with the trajectory surface hopping (TSH) approach. Six electronic states of A’ symmetry and two states of A” symmetry are involved in the process. Couplings in the excitation region and two conical intersections in the vicinity of the Franck-Condon zone control the non-adiabatic nuclear dynamics. A diabatic representation including all the states and the couplings is determined. Diabatic and adiabatic populations calculated for initial excitation to pure diabatic and adiabatic states lead to a clear understanding of the mechanisms governing the non-adiabatic photodissociation process. The classical and quantum photodissociation cross-sections for absorption in two adiabatic states of the A’ symmetry are calculated. A remarkable agreement between quantum and classical results is obtained regarding the populations and the absorption cross-sections.

  9. Adiabatic tracking for photo- and magneto-association of Bose-Einstein condensates with Kerr nonlinearities

    NASA Astrophysics Data System (ADS)

    Gevorgyan, Mariam; Guérin, Stéphane; Leroy, Claude; Ishkhanyan, Artur; Jauslin, Hans-Rudolf

    2016-11-01

    We develop the method of adiabatic tracking for photo- and magneto-association of Bose-Einstein atomic condensates with models that include Kerr type nonlinearities. We show that the inclusion of these terms can produce qualitatively important modifications in the adiabatic dynamics, like the appearance of bifurcations, in which the trajectory that is being tracked loses its stability. As a consequence the adiabatic theorem does not apply and the adiabatic transfer can be strongly degraded. This degradation can be compensated by using fields that are strong enough compared with the values of the Kerr terms. The main result is that, despite these potentially detrimental features, there is always a choice of the detuning that leads to an efficient adiabatic tracking, even for relatively weak fields.

  10. New Dynamical Scaling Universality for Quantum Networks Across Adiabatic Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

    Acevedo, O. L.; Quiroga, L.; Rodríguez, F. J.; Johnson, N. F.

    2014-01-01

    We reveal universal dynamical scaling behavior across adiabatic quantum phase transitions in networks ranging from traditional spatial systems (Ising model) to fully connected ones (Dicke and Lipkin-Meshkov-Glick models). Our findings, which lie beyond traditional critical exponent analysis and adiabatic perturbation approximations, are applicable even where excitations have not yet stabilized and, hence, provide a time-resolved understanding of quantum phase transitions encompassing a wide range of adiabatic regimes. We show explicitly that even though two systems may traditionally belong to the same universality class, they can have very different adiabatic evolutions. This implies that more stringent conditions need to be imposed than at present, both for quantum simulations where one system is used to simulate the other and for adiabatic quantum computing schemes.

  11. New Dynamical Scaling Universality for Quantum Networks Across Adiabatic Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

    Acevedo, Oscar L.; Rodriguez, Ferney J.; Quiroga, Luis; Johnson, Neil F.; Rey, Ana M.

    2014-05-01

    We reveal universal dynamical scaling behavior across adiabatic quantum phase transitions in networks ranging from traditional spatial systems (Ising model) to fully connected ones (Dicke and Lipkin-Meshkov-Glick models). Our findings, which lie beyond traditional critical exponent analysis and adiabatic perturbation approximations, are applicable even where excitations have not yet stabilized and, hence, provide a time-resolved understanding of quantum phase transitions encompassing a wide range of adiabatic regimes. We show explicitly that even though two systems may traditionally belong to the same universality class, they can have very different adiabatic evolutions. This implies that more stringent conditions need to be imposed than at present, both for quantum simulations where one system is used to simulate the other and for adiabatic quantum computing schemes.

  12. Effects of preheat and mix on the fuel adiabat of an imploding capsule

    NASA Astrophysics Data System (ADS)

    Cheng, B.; Kwan, T. J. T.; Wang, Y. M.; Yi, S. A.; Batha, S. H.; Wysocki, F. J.

    2016-12-01

    We demonstrate the effect of preheat, hydrodynamic mix and vorticity on the adiabat of the deuterium-tritium (DT) fuel in fusion capsule experiments. We show that the adiabat of the DT fuel increases resulting from hydrodynamic mixing due to the phenomenon of entropy of mixture. An upper limit of mix, Mclean/MDT ≥ 0.98, is found necessary to keep the DT fuel on a low adiabat. We demonstrate in this study that the use of a high adiabat for the DT fuel in theoretical analysis and with the aid of 1D code simulations could explain some aspects of 3D effects and mix in capsule implosion. Furthermore, we can infer from our physics model and the observed neutron images the adiabat of the DT fuel in the capsule and the amount of mix produced on the hot spot.

  13. Stimulated Raman adiabatic passage in a three-level superconducting circuit

    PubMed Central

    Kumar, K. S.; Vepsäläinen, A.; Danilin, S.; Paraoanu, G. S.

    2016-01-01

    The adiabatic manipulation of quantum states is a powerful technique that opened up new directions in quantum engineering—enabling tests of fundamental concepts such as geometrical phases and topological transitions, and holding the promise of alternative models of quantum computation. Here we benchmark the stimulated Raman adiabatic passage for circuit quantum electrodynamics by employing the first three levels of a transmon qubit. In this ladder configuration, we demonstrate a population transfer efficiency >80% between the ground state and the second excited state using two adiabatic Gaussian-shaped control microwave pulses. By doing quantum tomography at successive moments during the Raman pulses, we investigate the transfer of the population in time domain. Furthermore, we show that this protocol can be reversed by applying a third adiabatic pulse, we study a hybrid nondiabatic–adiabatic sequence, and we present experimental results for a quasi-degenerate intermediate level. PMID:26902454

  14. Is the addition of an assisted driving Hamiltonian always useful for adiabatic evolution?

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Lu, Songfeng; Li, Li

    2017-04-01

    It has been known that when an assisted driving item is added to the main system Hamiltonian, the efficiency of the resultant adiabatic evolution can be significantly improved. In some special cases, it can be seen that only through adding an assisted driving Hamiltonian can the resulting adiabatic evolution be made not to fail. Thus the additional driving Hamiltonian plays an important role in adiabatic computing. In this paper, we show that if the driving Hamiltonian is chosen inappropriately, the adiabatic computation may still fail. More importantly, we find that the adiabatic computation can only succeed if the assisted driving Hamiltonian has a relatively fixed form. This may help us understand why in the related literature all of the driving Hamiltonians used share the same form.

  15. Preservation of Ultra Low Emittances Using Adiabatic Matching in Future Plasma Wakefield-based Colliders

    SciTech Connect

    Gholizadeh, Reza; Muggli, Patric; Katsouleas, Tom; Mori, Warren

    2009-01-22

    The Plasma Wakefield Accelerator is a promising technique to lower the cost of the future high energy colliders by offering orders of magnitude higher gradients than the conventional accelerators. It has been shown that ion motion is an important issue to account for in the extreme regime of ultra high energies and ultra low emittances, characteristics of future high energy collider beams. In this regime, the transverse electric field of the beam is so high that in simulations, the plasma ions cannot be considered immobile at the time scale of electron plasma oscillation, thereby leading to a nonlinear focusing force. Therefore, the transverse emittance of a beam will not be preserved under these circumstances. However, we show that matched profile in case of a nonlinear focusing force still exists and can be derived from Vlasov equation. Furthermore, we introduce a plasma section that can reduce the emittance growth by adiabatically reducing the ion mass and hence increasing the nonlinear term in the focusing force. Simulation results are presented.

  16. Fitting and using model Hamiltonian in non-adiabatic molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Smale, Jonathan Ross

    In order to study computationally increasingly complex systems using theoretical methods model, Hamiltonians are required to accurately describe the potential energy surface they represent. Also ab-initio methods improve the calculation of the excited states of these complex systems becomes increasingly feasible. One such model Hamiltonian described herein, the Vibronic Coupling Hamiltonian, has previously shown its versatility and ability to describe a variety of non-adiabatic problems. This thesis describes a new method, a genetic algorithm, for the parameterisation of the Vibronic Coupling Hamiltonian to describe both previously calculated potential energy surfaces (allene and pentatetraene) and newly calculated (cyclo-butadiene and toluene) potential energy surfaces. In order to test this genetic algorithm, quantum nuclear dynamics calculations were performed using the multi-configurational time dependent Hartree method and the results compared to experiment..

  17. Phase relations and adiabats in boiling seafloor geothermal systems

    USGS Publications Warehouse

    Bischoff, J.L.; Pitzer, Kenneth S.

    1985-01-01

    Observations of large salinity variations and vent temperatures in the range of 380-400??C suggest that boiling or two-phase separation may be occurring in some seafloor geothermal systems. Consideration of flow rates and the relatively small differences in density between vapors and liquids at the supercritical pressures at depth in these systems suggests that boiling is occurring under closed-system conditions. Salinity and temperature of boiling vents can be used to estimate the pressure-temperature point in the subsurface at which liquid seawater first reached the two-phase boundary. Data are reviewed to construct phase diagrams of coexisting brines and vapors in the two-phase region at pressures corresponding to those of the seafloor geothermal systems. A method is developed for calculating the enthalpy and entropy of the coexisting mixtures, and results are used to construct adiabats from the seafloor to the P-T two-phase boundary. Results for seafloor vents discharging at 2300 m below sea level indicate that a 385??C vent is composed of a brine (7% NaCl equivalent) in equilibrium with a vapor (0.1% NaCl). Brine constitutes 45% by weight of the mixture, and the fluid first boiled at approximately 1 km below the seafloor at 415??C, 330 bar. A 400??C vent is primarily vapor (88 wt.%, 0.044% NaCl) with a small amount of brine (26% NaCl) and first boiled at 2.9 km below the seafloor at 500??C, 520 bar. These results show that adiabatic decompression in the two-phase region results in dramatic cooling of the fluid mixture when there is a large fraction of vapor. ?? 1985.

  18. The Adiabatic Contraction of Dark Matter Halos in Numerical Simulations

    NASA Astrophysics Data System (ADS)

    Jesseit, R.; Burkert, A.; Naab, T.

    The flatness of rotation curves in the outer parts of galaxies led to the postulation of a dark component to compensate for the missing mass. The origin of this component is still unknown. Bahcall & Soneira first pointed out in 1985 that a unique ratio for disk to halo mass is needed to produce the flat and featureless rotation curves in agreement with observations. They called this the disk-halo conspiracy. To explain this conspiracy Blumenthal et al. proposed that an adiabtically forming baryonic disk can influence the density structure of its surrounding dark halo. They assumed that the time scale of the baryonic infall is very slow such and the change of mass inside the orbit of a dark matter particle is neglegible. They further assumed that the dark matter particles revolve on circular orbits and are dissipationless. In this case their radial action integral is an adiabatic invariant during the contraction. Blumenthal et al. could find the final density profile of the dark matter, if the final distribution of the baryonic matter is known, through an iterative algorithm. We tested the above assumptions using collisionless N-body simulations. We set up a dark matter halo with a Hernquist density profile and analytically added the potential of an exponential disk. Initially the disk had a very large scale length compared to the halo scale length. During the simulation we reduced the sclae length of the disk and followed the evolution of the dark component. We examined different contraction speeds as well as different combinations of disk mass and scale lenght. We find that the theoretical prediction for the adiabatic contraction is

  19. Many-body effects on adiabatic passage through Feshbach resonances

    SciTech Connect

    Tikhonenkov, I.; Pazy, E.; Band, Y. B.; Vardi, A.; Fleischhauer, M.

    2006-04-15

    We theoretically study the dynamics of an adiabatic sweep through a Feshbach resonance, thereby converting a degenerate quantum gas of fermionic atoms into a degenerate quantum gas of bosonic dimers. Our analysis relies on a zero temperature mean-field theory which accurately accounts for initial molecular quantum fluctuations, triggering the association process. The structure of the resulting semiclassical phase space is investigated, highlighting the dynamical instability of the system towards association, for sufficiently small detuning from resonance. It is shown that this instability significantly modifies the finite-rate efficiency of the sweep, transforming the single-pair exponential Landau-Zener behavior of the remnant fraction of atoms {gamma} on sweep rate {alpha}, into a power-law dependence as the number of atoms increases. The obtained nonadiabaticity is determined from the interplay of characteristic time scales for the motion of adiabatic eigenstates and for fast periodic motion around them. Critical slowing-down of these precessions near the instability leads to the power-law dependence. A linear power law {gamma}{proportional_to}{alpha} is obtained when the initial molecular fraction is smaller than the 1/N quantum fluctuations, and a cubic-root power law {gamma}{proportional_to}{alpha}{sup 1/3} is attained when it is larger. Our mean-field analysis is confirmed by exact calculations, using Fock-space expansions. Finally, we fit experimental low temperature Feshbach sweep data with a power-law dependence. While the agreement with the experimental data is well within experimental error bars, similar accuracy can be obtained with an exponential fit, making additional data highly desirable.

  20. Energy.

    ERIC Educational Resources Information Center

    Online-Offline, 1998

    1998-01-01

    This issue focuses on the theme of "Energy," and describes several educational resources (Web sites, CD-ROMs and software, videos, books, activities, and other resources). Sidebars offer features on alternative energy, animal energy, internal combustion engines, and energy from food. Subthemes include harnessing energy, human energy, and…